gtinv-416 (Al-Pt-2022-06-12)

Energy distribution

../../../../_images/distribution177.png

Convex hull (formation energy)

../../../../_images/convex177.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.3333

-0.8895

icsd-638227-01-[Fluorite-CaF2]

0.3333

-0.8895

icsd-248490-01-[Pt2Si]

0.3333

-0.8895

icsd-169457-01-[ZrH2]

0.4

-0.9934

icsd-185626-01-[Al3Ni2]

0.5

-1.0393

icsd-635060-01-[Fersilicite-FeSi]

0.6667

-0.8083

icsd-58607-10-[Au2Ti]

0.6667

-0.8083

icsd-58471-01-[CuZr2]

0.6667

-0.8083

icsd-652553-10-[AlCr2-MoSi2]

0.6667

-0.8083

icsd-655706-10-[Cu2Te(HT)]

0.75

-0.6844

icsd-181127-10-[Auricupride-AuCu3]

0.75

-0.6844

icsd-609153-01-[AlPt3]

0.75

-0.6844

icsd-69199-01-[U3Si]

0.75

-0.6844

icsd-99787-10-[Fe3Pt]

0.75

-0.6844

icsd-648572-01-[CuInPt2]

1.0

0.0

Pt

The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.

Equation of state for each structure

../../../../_images/e-v-sep177.png

Prototype structure energy

../../../../_images/icsd-pred177.png

Phonon density of states

../../../../_images/dos177.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648572-01-[CuInPt2]

-5.66165

-5.66246

icsd-181127-10-[Auricupride-AuCu3]

-5.66165

-5.66246

icsd-99787-10-[Fe3Pt]

-5.66165

-5.66245

icsd-609153-01-[AlPt3]

-5.66165

-5.66244

icsd-69199-01-[U3Si]

-5.66165

-5.66246

icsd-649037-01-[Ni3Ti]

-5.61618

-5.60835

icsd-155842-10-[Co5Fe11]

-5.61533

-5.62329

icsd-652553-10-[AlCr2-MoSi2]

-5.61324

-5.61361

icsd-58607-10-[Au2Ti]

-5.61324

-5.6136

icsd-58471-01-[CuZr2]

-5.61323

-5.6136

icsd-105948-01-[InNi2]

-5.60849

-5.60755

icsd-161133-10-[Fe2Si(HT)]

-5.60849

-5.60754

icsd-638227-10-[Fluorite-CaF2]

-5.60159

-5.6011

icsd-169457-10-[ZrH2]

-5.60159

-5.60117

icsd-248490-10-[Pt2Si]

-5.60159

-5.60116

icsd-416747-01-[Al3Zr]

-5.59878

-5.59921

icsd-643301-01-[Au3Cd]

-5.59878

-5.5992

icsd-640726-10-[CuSmP2]

-5.59878

-5.59921

icsd-260285-01-[UCl3]

-5.59638

-5.59622

icsd-104506-01-[Ni3Sn]

-5.59633

-5.59625

icsd-59586-01-[Pd5Th3]

-5.57291

-5.57321

icsd-105726-01-[Pd5Ti3]

-5.56393

-5.56395

icsd-105521-10-[Al5W]

-5.54756

-5.54966

icsd-420250-01-[LiPd2Tl]

-5.54718

-5.54586

icsd-105191-01-[Al3Ti]

-5.54718

-5.54586

icsd-107998-10-[MoNi4]

-5.53984

-5.53896

icsd-5258-01-[FeSi2]

-5.53901

-5.53879

icsd-629380-10-[Al3Os2]

-5.53358

-5.53367

icsd-185626-10-[Al3Ni2]

-5.52312

-5.52268

icsd-97006-10-[InMg2]

-5.50898

-5.50979

icsd-103995-01-[Ga3Ti2]

-5.50846

-5.50978

icsd-610464-10-[PbClF/Cu2Sb]

-5.50619

-5.50576

icsd-635060-01-[Fersilicite-FeSi]

-5.49994

-5.50024

icsd-635642-01-[Hg5Mn2]

-5.49302

-5.50735

icsd-611176-01-[Fe2P]

-5.48534

-5.4869

icsd-409859-10-[La2Sb]

-5.48466

-5.48446

icsd-639879-10-[In5In4]

-5.46518

-5.46431

icsd-639227-10-[Si2U3]

-5.45892

-5.45876

icsd-16504-01-[CrSi2]

-5.45798

-5.45734

icsd-42773-10-[IrGe4]

-5.45369

-5.44991

icsd-188260-10-[Heusler-AlCu2Mn]

-5.45105

-5.45096

icsd-189695-01-[CuHg2Ti]

-5.45105

-5.45096

icsd-30446-01-[Fe2B]

-5.44606

-5.44711

icsd-150584-10-[Fe13Ge3]

-5.44562

-5.44429

icsd-106786-10-[Hg2Pt]

-5.40637

-5.40756

icsd-648748-10-[Pd4Se]

-5.4049

-5.40545

icsd-106325-01-[BiIn]

-5.3875

-5.38726

icsd-102712-01-[CoU]

-5.3875

-5.38728

icsd-650527-01-[CsCl]

-5.3875

-5.38719

icsd-42428-01-[Fe3Pt]

-5.38748

-5.38727

icsd-633467-01-[FeSe(tP2)]

-5.38747

-5.38716

icsd-108707-01-[HgMn]

-5.38746

-5.38715

icsd-59508-01-[AuCu]

-5.38744

-5.38713

icsd-105636-01-[PbU]

-5.3746

-5.37421

icsd-611457-01-[NbAs]

-5.37458

-5.37425

icsd-55492-01-[BaPt]

-5.36371

-5.36328

icsd-69557-10-[CdI2(hP9)]

-5.35362

-5.3536

icsd-618295-01-[MoC1-x]

-5.35214

-5.35336

icsd-58745-01-[Fe6Ge6Mg]

-5.30226

-5.32183

icsd-659829-01-[Al2Li3]

-5.29332

-5.28839

icsd-635208-10-[CoGa3]

-5.28867

-5.28643

icsd-629406-10-[Cu4Ti3]

-5.28226

-5.28245

icsd-644708-01-[WC]

-5.26295

-5.26285

icsd-659856-01-[LiPt]

-5.26295

-5.26284

icsd-626692-01-[Nickeline-NiAs]

-5.25351

-5.25268

icsd-168897-01-[LaI]

-5.25351

-5.25268

icsd-167735-10-[Ru2B3]

-5.25142

-5.25427

icsd-618702-01-[ScTe]

-5.25019

-5.25033

icsd-611618-01-[TiAs]

-5.25019

-5.25033

icsd-73839-10-[Ni3S2]

-5.24893

-5.2483

icsd-185626-01-[Al3Ni2]

-5.24625

-5.246

icsd-659806-01-[GeTe(subcell)]

-5.24596

-5.24619

icsd-639037-01-[HgIn]

-5.24596

-5.24619

icsd-52294-01-[GeTe(supercell)]

-5.24595

-5.24619

icsd-189711-01-[Heusler(alloy)-AlLiSi]

-5.19401

-5.19448

icsd-16606-01-[Nb3Te4]

-5.15878

-5.16715

icsd-100654-01-[BiSe]

-5.14894

-5.14911

icsd-239-10-[Cu3Se2]

-5.14329

-5.14282

icsd-639879-01-[In5In4]

-5.14167

-5.1408

icsd-108762-10-[Hg4Pt]

-5.11837

-5.11819

icsd-639148-10-[NiHg4]

-5.11837

-5.11819

icsd-424636-10-[MnGa4]

-5.11837

-5.11819

icsd-16606-10-[Nb3Te4]

-5.10281

-5.0934

icsd-629380-01-[Al3Os2]

-5.07381

-5.07442

icsd-181788-01-[NaCl]

-5.06787

-5.06785

icsd-42472-01-[CoO]

-5.06787

-5.06766

icsd-239-01-[Cu3Se2]

-5.01773

-5.01594

icsd-639227-01-[Si2U3]

-5.01757

-5.01938

icsd-103995-10-[Ga3Ti2]

-5.01023

-5.01331

icsd-638227-01-[Fluorite-CaF2]

-5.00594

-5.00619

icsd-248490-01-[Pt2Si]

-5.00594

-5.00618

icsd-169457-01-[ZrH2]

-5.00591

-5.00617

icsd-246555-10-[Co2Nd]

-4.99718

-4.9967

icsd-655706-10-[Cu2Te(HT)]

-4.99478

-4.99397

icsd-105726-10-[Pd5Ti3]

-4.97974

-4.97958

icsd-625334-01-[Laves(2H)-MgZn2]

-4.97095

-4.97044

icsd-240119-01-[AlLi]

-4.96834

-4.96832

icsd-103775-01-[NaTl]

-4.9683

-4.96821

icsd-161109-01-[CoSn]

-4.93534

-4.9367

icsd-611176-10-[Fe2P]

-4.9037

-4.8988

icsd-629406-01-[Cu4Ti3]

-4.89825

-4.89828

icsd-610464-01-[PbClF/Cu2Sb]

-4.87622

-4.87776

icsd-59586-10-[Pd5Th3]

-4.87562

-4.87403

icsd-262070-01-[AlLi(hP8)]

-4.85681

-4.85698

icsd-659829-10-[Al2Li3]

-4.85164

-4.85201

icsd-58607-01-[Au2Ti]

-4.83492

-4.83461

icsd-652553-01-[AlCr2-MoSi2]

-4.83488

-4.83457

icsd-58471-10-[CuZr2]

-4.83486

-4.83457

icsd-409859-01-[La2Sb]

-4.81098

-4.80977

icsd-30446-10-[Fe2B]

-4.80868

-4.80752

icsd-73839-01-[Ni3S2]

-4.79143

-4.79175

icsd-16504-10-[CrSi2]

-4.78705

-4.78708

icsd-161133-01-[Fe2Si(HT)]

-4.75529

-4.75407

icsd-105948-10-[InNi2]

-4.75529

-4.75407

icsd-5258-10-[FeSi2]

-4.72428

-4.72427

icsd-106786-01-[Hg2Pt]

-4.71057

-4.71031

icsd-69557-01-[CdI2(hP9)]

-4.63981

-4.63962

icsd-155842-01-[Co5Fe11]

-4.54961

-4.54715

icsd-189711-10-[Heusler(alloy)-AlLiSi]

-4.53855

-4.53835

icsd-635642-10-[Hg5Mn2]

-4.49314

-4.51208

icsd-655706-01-[Cu2Te(HT)]

-4.44386

-4.44282

icsd-643301-10-[Au3Cd]

-4.40767

-4.40722

icsd-640726-01-[CuSmP2]

-4.40765

-4.40713

icsd-416747-10-[Al3Zr]

-4.40764

-4.40709

icsd-648572-10-[CuInPt2]

-4.39863

-4.398

icsd-181127-01-[Auricupride-AuCu3]

-4.39863

-4.398

icsd-609153-10-[AlPt3]

-4.39862

-4.3978

icsd-69199-10-[U3Si]

-4.3986

-4.39779

icsd-99787-01-[Fe3Pt]

-4.3986

-4.39797

icsd-649037-10-[Ni3Ti]

-4.39602

-4.39151

icsd-104506-10-[Ni3Sn]

-4.39098

-4.38997

icsd-260285-10-[UCl3]

-4.39096

-4.39011

icsd-420250-10-[LiPd2Tl]

-4.38249

-4.38086

icsd-105191-10-[Al3Ti]

-4.38249

-4.38086

icsd-635208-01-[CoGa3]

-4.3666

-4.35835

icsd-625334-10-[Laves(2H)-MgZn2]

-4.32334

-4.32335

icsd-42773-01-[IrGe4]

-4.29446

-4.28838

icsd-246555-01-[Co2Nd]

-4.28653

-4.28642

icsd-188260-01-[Heusler-AlCu2Mn]

-4.27901

-4.27987

icsd-189695-10-[CuHg2Ti]

-4.27901

-4.27987

icsd-648748-01-[Pd4Se]

-4.22395

-4.22299

icsd-107998-01-[MoNi4]

-4.221

-4.22041

icsd-167735-01-[Ru2B3]

-4.11589

-4.11621

icsd-639148-01-[NiHg4]

-4.04651

-4.04684

icsd-108762-01-[Hg4Pt]

-4.04651

-4.04684

icsd-424636-01-[MnGa4]

-4.04651

-4.04684

icsd-150584-01-[Fe13Ge3]

-4.03

-4.03397

icsd-105521-01-[Al5W]

-4.01845

-4.01748

icsd-97006-01-[InMg2]

-3.89406

-3.89753

icsd-58745-10-[Fe6Ge6Mg]

-3.47106

-3.46534

Lattice parameters (CoU(Ba)(x=0.50))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.742

6.179

6.179

6.179

90.0

90.0

90.0

DFT

14.715

6.175

6.175

6.175

90.0

90.0

90.0

Elastic constants (CoU(Ba)(x=0.50))

1

2

3

4

5

6

208.5

190.4

190.4

0.0

0.0

0.0

190.4

208.5

190.4

0.0

0.0

0.0

190.4

190.4

208.5

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0

Lattice parameters (InNi2(B82)(x=0.33))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.552

4.734

4.157

5.278

90.0

90.0

116.04

DFT

15.189

4.376

4.376

5.494

90.0

90.0

120.0

Elastic constants (InNi2(B82)(x=0.33))

1

2

3

4

5

6

193.3

125.8

100.3

0.0

0.0

-20.2

125.8

264.7

112.6

0.0

0.0

-25.7

100.3

112.6

173.8

0.0

0.0

-7.9

0.0

0.0

0.0

54.5

-12.1

0.0

0.0

0.0

0.0

-12.1

35.7

0.0

-20.2

-25.7

-7.9

0.0

0.0

53.0

Lattice parameters (WC(Bh)(x=0.50))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.324

2.995

2.995

3.945

90.0

90.0

120.0

DFT

15.201

2.975

2.975

3.967

90.0

90.0

120.0

Elastic constants (WC(Bh)(x=0.50))

1

2

3

4

5

6

175.6

116.8

181.6

0.0

0.0

0.0

116.8

175.6

181.6

0.0

0.0

0.0

181.6

181.6

364.9

0.0

0.0

0.0

0.0

0.0

0.0

61.0

0.0

0.0

0.0

0.0

0.0

0.0

61.0

0.0

0.0

0.0

0.0

0.0

0.0

29.4

Lattice parameters (MoNi4(D1a)(x=0.20))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.594

6.285

6.285

3.947

90.0

90.0

90.0

DFT

15.486

6.24

6.24

3.977

90.0

90.0

90.0

Elastic constants (MoNi4(D1a)(x=0.20))

1

2

3

4

5

6

185.2

85.1

80.4

0.0

0.0

18.0

85.1

185.2

80.4

0.0

0.0

-18.0

80.4

80.4

171.1

0.0

0.0

0.0

0.0

0.0

0.0

20.3

0.0

0.0

0.0

0.0

0.0

0.0

20.3

0.0

18.0

-18.0

0.0

0.0

0.0

41.8

Lattice parameters (Al3Ti(D022)(x=0.75))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.183

3.959

3.959

7.748

90.0

90.0

90.0

DFT

15.204

3.974

3.974

7.702

90.0

90.0

90.0

Elastic constants (Al3Ti(D022)(x=0.75))

1

2

3

4

5

6

206.6

205.7

181.7

0.0

0.0

0.0

205.7

206.6

181.7

0.0

0.0

0.0

181.7

181.7

243.9

0.0

0.0

0.0

0.0

0.0

0.0

69.9

0.0

0.0

0.0

0.0

0.0

0.0

69.9

0.0

0.0

0.0

0.0

0.0

0.0

50.7

Lattice parameters (CsCl(B2)(x=0.50))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.742

3.089

3.089

3.089

90.0

90.0

90.0

DFT

14.711

3.087

3.087

3.087

90.0

90.0

90.0

Elastic constants (CsCl(B2)(x=0.50))

1

2

3

4

5

6

208.5

190.4

190.4

0.0

0.0

0.0

190.4

208.5

190.4

0.0

0.0

0.0

190.4

190.4

208.5

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0

Lattice parameters (AuCu3(L12)(x=0.25))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.261

3.937

3.937

3.937

90.0

90.0

90.0

DFT

15.181

3.931

3.931

3.931

90.0

90.0

90.0

Elastic constants (AuCu3(L12)(x=0.25))

1

2

3

4

5

6

164.4

65.9

65.9

0.0

0.0

0.0

65.9

164.4

65.9

0.0

0.0

0.0

65.9

65.9

164.4

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

7.2

Lattice parameters (Cu2Sb(C38)(x=0.33))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.25

3.773

3.773

6.847

90.0

90.0

90.0

DFT

16.15

3.725

3.725

6.982

90.0

90.0

90.0

Elastic constants (Cu2Sb(C38)(x=0.33))

1

2

3

4

5

6

147.1

143.4

123.9

0.0

0.0

0.0

143.4

147.1

123.9

0.0

0.0

0.0

123.9

123.9

227.4

0.0

0.0

0.0

0.0

0.0

0.0

36.4

0.0

0.0

0.0

0.0

0.0

0.0

36.4

0.0

0.0

0.0

0.0

0.0

0.0

37.1

Lattice parameters (Al3Zr(D023)(x=0.75))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.114

3.951

3.951

15.493

90.0

90.0

90.0

DFT

15.133

3.968

3.968

15.381

90.0

90.0

90.0

Elastic constants (Al3Zr(D023)(x=0.75))

1

2

3

4

5

6

250.6

188.4

176.3

0.0

0.0

0.0

188.4

250.6

176.3

0.0

0.0

0.0

176.3

176.3

248.8

0.0

0.0

0.0

0.0

0.0

0.0

79.9

0.0

0.0

0.0

0.0

0.0

0.0

79.9

0.0

0.0

0.0

0.0

0.0

0.0

67.7

Lattice parameters (FeSi(B20)(x=0.50))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.741

4.904

4.904

4.904

90.0

90.0

90.0

DFT

14.8

4.91

4.91

4.91

90.0

90.0

90.0

Elastic constants (FeSi(B20)(x=0.50))

1

2

3

4

5

6

327.6

183.4

183.4

0.0

0.0

0.0

183.4

327.6

183.4

0.0

0.0

0.0

183.4

183.4

327.6

0.0

0.0

0.0

0.0

0.0

0.0

81.6

0.0

0.0

0.0

0.0

0.0

0.0

81.6

0.0

0.0

0.0

0.0

0.0

0.0

81.6

Lattice parameters (Si2U3(D5a)(x=0.40))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.819

7.094

7.094

3.144

90.0

90.0

90.0

DFT

15.712

7.295

7.295

2.952

90.0

90.0

90.0

Elastic constants (Si2U3(D5a)(x=0.40))

1

2

3

4

5

6

190.2

165.8

152.7

0.0

0.0

0.0

165.8

190.2

152.7

0.0

0.0

0.0

152.7

152.7

167.5

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

43.9

Lattice parameters (Ni3Sn(D019)(x=0.25))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.202

5.51

5.51

4.625

90.0

90.0

120.0

DFT

15.106

5.488

5.488

4.633

90.0

90.0

120.0

Elastic constants (Ni3Sn(D019)(x=0.25))

1

2

3

4

5

6

151.9

150.6

120.0

0.0

0.0

0.0

150.6

151.9

120.0

0.0

0.0

0.0

120.0

120.0

174.0

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

0.7

Lattice parameters (Fe2P(C22)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.396

2.868

13.3

7.266

90.0

90.0

90.0

DFT

15.288

2.861

13.384

7.188

90.0

90.0

90.0

Elastic constants (Fe2P(C22)(x=0.67))

1

2

3

4

5

6

268.7

162.3

157.5

0.0

0.0

0.0

162.3

317.4

181.5

0.0

0.0

0.0

157.5

181.5

307.1

0.0

0.0

0.0

0.0

0.0

0.0

33.0

0.0

0.0

0.0

0.0

0.0

0.0

-17.8

0.0

0.0

0.0

0.0

0.0

0.0

38.5

Lattice parameters (Cu2Sb(C38)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.813

3.817

3.817

6.513

90.0

90.0

90.0

DFT

15.704

3.817

3.817

6.468

90.0

90.0

90.0

Elastic constants (Cu2Sb(C38)(x=0.67))

1

2

3

4

5

6

238.8

188.4

165.2

0.0

0.0

0.0

188.4

238.8

165.2

0.0

0.0

0.0

165.2

165.2

283.7

0.0

0.0

0.0

0.0

0.0

0.0

-913.7

0.0

0.0

0.0

0.0

0.0

0.0

-913.7

0.0

0.0

0.0

0.0

0.0

0.0

80.5

Lattice parameters (Ni3Sn(D019)(x=0.75))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.159

5.529

5.529

4.58

90.0

90.0

120.0

DFT

15.079

5.577

5.577

4.478

90.0

90.0

120.0

Elastic constants (Ni3Sn(D019)(x=0.75))

1

2

3

4

5

6

316.9

212.8

196.9

0.0

0.0

0.0

212.8

316.9

196.9

0.0

0.0

0.0

196.9

196.9

286.5

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

52.0

Lattice parameters (Ni3Ti(D024)(x=0.75))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.16

5.531

5.531

9.157

90.0

90.0

120.0

DFT

15.052

5.53

5.53

9.093

90.0

90.0

120.0

Elastic constants (Ni3Ti(D024)(x=0.75))

1

2

3

4

5

6

334.9

191.8

183.3

0.0

0.0

0.0

191.8

334.9

183.3

0.0

0.0

0.0

183.3

183.3

321.6

0.0

0.0

0.0

0.0

0.0

0.0

40.5

0.0

0.0

0.0

0.0

0.0

0.0

40.5

0.0

0.0

0.0

0.0

0.0

0.0

71.5

Lattice parameters (Fe2P(C22)(x=0.33))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.781

6.897

6.897

3.448

90.0

90.0

120.0

DFT

15.732

6.976

6.976

3.36

90.0

90.0

120.0

Elastic constants (Fe2P(C22)(x=0.33))

1

2

3

4

5

6

230.6

135.7

145.1

0.0

0.0

0.0

135.7

230.6

145.1

0.0

0.0

0.0

145.1

145.1

128.3

0.0

0.0

0.0

0.0

0.0

0.0

42.1

0.0

0.0

0.0

0.0

0.0

0.0

42.1

0.0

0.0

0.0

0.0

0.0

0.0

47.5

Lattice parameters (MoNi4(D1a)(x=0.80))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.273

6.158

6.158

4.028

90.0

90.0

90.0

DFT

15.28

6.178

6.178

4.003

90.0

90.0

90.0

Elastic constants (MoNi4(D1a)(x=0.80))

1

2

3

4

5

6

239.7

166.7

168.1

0.0

0.0

-15.7

166.7

239.7

168.1

0.0

0.0

15.7

168.1

168.1

230.7

0.0

0.0

0.0

0.0

0.0

0.0

58.1

0.0

0.0

0.0

0.0

0.0

0.0

58.1

0.0

-15.7

15.7

0.0

0.0

0.0

51.4

Lattice parameters (MgZn2(C14)(x=0.33))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.617

4.88

4.88

9.087

90.0

90.0

120.0

DFT

15.601

4.876

4.876

9.093

90.0

90.0

120.0

Elastic constants (MgZn2(C14)(x=0.33))

1

2

3

4

5

6

153.7

115.9

100.0

6.1

0.1

0.2

115.9

153.6

100.0

-6.1

0.0

0.0

100.0

100.0

100.5

0.0

0.0

0.0

6.1

-6.1

0.0

-15.7

-109.5

0.0

0.1

0.0

0.0

-109.5

-117.7

6.1

0.2

0.0

0.0

0.0

6.1

18.9

Lattice parameters (CrSi2(C40)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.572

5.261

4.288

6.804

90.0

90.0

114.05

DFT

15.308

4.814

4.814

6.866

90.0

90.0

120.0

Elastic constants (CrSi2(C40)(x=0.67))

1

2

3

4

5

6

234.7

143.8

134.0

0.0

0.0

-39.6

143.8

278.1

154.4

0.0

0.0

16.8

134.0

154.4

293.6

0.0

0.0

-11.0

0.0

0.0

0.0

-70.3

20.5

0.0

0.0

0.0

0.0

20.5

-33.5

0.0

-39.6

16.8

-11.0

0.0

0.0

50.4

Lattice parameters (AlCu2Mn(L21)(x=0.75))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.445

6.275

6.275

6.275

90.0

90.0

90.0

DFT

15.393

6.268

6.268

6.268

90.0

90.0

90.0

Elastic constants (AlCu2Mn(L21)(x=0.75))

1

2

3

4

5

6

175.7

270.2

270.2

0.0

0.0

0.0

270.2

175.7

270.2

0.0

0.0

0.0

270.2

270.2

175.7

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3

Lattice parameters (InNi2(B82)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.048

4.329

4.329

5.564

90.0

90.0

120.0

DFT

15.028

4.324

4.324

5.569

90.0

90.0

120.0

Elastic constants (InNi2(B82)(x=0.67))

1

2

3

4

5

6

309.2

254.5

160.4

0.0

0.0

0.0

254.5

309.2

160.4

0.0

0.0

0.0

160.4

160.4

311.7

0.0

0.0

0.0

0.0

0.0

0.0

55.5

0.0

0.0

0.0

0.0

0.0

0.0

55.5

0.0

0.0

0.0

0.0

0.0

0.0

27.4

Lattice parameters (AuCu3(L12)(x=0.75))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.022

3.917

3.917

3.917

90.0

90.0

90.0

DFT

14.984

3.913

3.913

3.913

90.0

90.0

90.0

Elastic constants (AuCu3(L12)(x=0.75))

1

2

3

4

5

6

303.5

181.3

181.3

0.0

0.0

0.0

181.3

303.5

181.3

0.0

0.0

0.0

181.3

181.3

303.5

0.0

0.0

0.0

0.0

0.0

0.0

95.7

0.0

0.0

0.0

0.0

0.0

0.0

95.7

0.0

0.0

0.0

0.0

0.0

0.0

95.7

Lattice parameters (NiAs(B81)(x=0.50))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.144

2.946

2.946

8.059

90.0

90.0

120.0

DFT

15.095

2.94

2.94

8.064

90.0

90.0

120.0

Elastic constants (NiAs(B81)(x=0.50))

1

2

3

4

5

6

187.0

136.5

157.5

0.0

0.0

0.0

136.5

187.0

157.5

0.0

0.0

0.0

157.5

157.5

385.2

0.0

0.0

0.0

0.0

0.0

0.0

56.6

0.0

0.0

0.0

0.0

0.0

0.0

56.6

0.0

0.0

0.0

0.0

0.0

0.0

25.2

Lattice parameters (Al3Ti(D022)(x=0.25))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.285

3.942

3.942

7.867

90.0

90.0

90.0

DFT

15.288

3.939

3.939

7.882

90.0

90.0

90.0

Elastic constants (Al3Ti(D022)(x=0.25))

1

2

3

4

5

6

154.6

93.8

71.8

0.0

0.0

0.0

93.8

154.6

71.8

0.0

0.0

0.0

71.8

71.8

178.9

0.0

0.0

0.0

0.0

0.0

0.0

10.9

0.0

0.0

0.0

0.0

0.0

0.0

10.9

0.0

0.0

0.0

0.0

0.0

0.0

-3.8

Lattice parameters (Si2U3(D5a)(x=0.60))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.146

7.258

7.258

2.875

90.0

90.0

90.0

DFT

15.167

7.296

7.296

2.849

90.0

90.0

90.0

Elastic constants (Si2U3(D5a)(x=0.60))

1

2

3

4

5

6

222.4

229.9

164.2

0.0

0.0

0.0

229.9

222.4

164.2

0.0

0.0

0.0

164.2

164.2

254.9

0.0

0.0

0.0

0.0

0.0

0.0

47.7

0.0

0.0

0.0

0.0

0.0

0.0

47.7

0.0

0.0

0.0

0.0

0.0

0.0

43.7

Lattice parameters (MgZn2(C14)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.224

5.06

5.06

8.239

90.0

90.0

120.0

DFT

16.972

5.337

5.337

8.255

90.0

90.0

120.0

Elastic constants (MgZn2(C14)(x=0.67))

1

2

3

4

5

6

216.6

176.9

187.7

0.0

0.0

0.0

176.9

216.6

187.7

0.0

0.0

0.0

187.7

187.7

380.0

0.0

0.0

0.0

0.0

0.0

0.0

66.5

0.0

0.0

0.0

0.0

0.0

0.0

66.5

0.0

0.0

0.0

0.0

0.0

0.0

19.8

Lattice parameters (CrSi2(C40)(x=0.33))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.145

4.641

4.641

7.308

90.0

90.0

120.0

DFT

15.341

4.609

4.609

7.504

90.0

90.0

120.0

Elastic constants (CrSi2(C40)(x=0.33))

1

2

3

4

5

6

300.4

146.9

140.9

0.0

0.0

0.0

146.9

300.4

140.9

0.0

0.0

0.0

140.9

140.9

163.9

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

76.8

Lattice parameters (NaTl(B32)(x=0.50))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.33

6.26

6.26

6.26

90.0

90.0

90.0

DFT

15.312

6.257

6.257

6.257

90.0

90.0

90.0

Elastic constants (NaTl(B32)(x=0.50))

1

2

3

4

5

6

106.5

215.8

215.8

0.0

0.0

0.0

215.8

106.5

215.8

0.0

0.0

0.0

215.8

215.8

106.5

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

Lattice parameters (Ni3Ti(D024)(x=0.25))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.392

5.784

5.408

8.906

90.0

90.0

117.87

DFT

15.27

5.415

5.415

9.621

90.0

90.0

120.0

Elastic constants (Ni3Ti(D024)(x=0.25))

1

2

3

4

5

6

110.1

109.2

99.2

0.0

0.0

-16.7

109.2

178.1

110.9

0.0

0.0

-33.2

99.2

110.9

173.8

0.0

0.0

-8.6

0.0

0.0

0.0

38.4

-6.3

0.0

0.0

0.0

0.0

-6.3

29.9

0.0

-16.7

-33.2

-8.6

0.0

0.0

24.0

Lattice parameters (Al3Zr(D023)(x=0.25))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.488

3.939

3.939

15.975

90.0

90.0

90.0

DFT

15.404

3.936

3.936

15.911

90.0

90.0

90.0

Elastic constants (Al3Zr(D023)(x=0.25))

1

2

3

4

5

6

166.3

67.4

46.9

0.0

0.0

0.0

67.4

166.3

46.9

0.0

0.0

0.0

46.9

46.9

116.9

0.0

0.0

0.0

0.0

0.0

0.0

-38.7

0.0

0.0

0.0

0.0

0.0

0.0

-38.7

0.0

0.0

0.0

0.0

0.0

0.0

6.2

Lattice parameters (AuCu(L10)(x=0.50))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.742

3.089

3.089

3.089

90.0

90.0

90.0

DFT

14.707

3.096

3.096

3.068

90.0

90.0

90.0

Elastic constants (AuCu(L10)(x=0.50))

1

2

3

4

5

6

208.5

190.4

190.4

0.0

0.0

0.0

190.4

208.5

190.4

0.0

0.0

0.0

190.4

190.4

208.5

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0

Lattice parameters (AlCu2Mn(L21)(x=0.25))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.776

6.32

6.32

6.32

90.0

90.0

90.0

DFT

15.504

6.283

6.283

6.283

90.0

90.0

90.0

Elastic constants (AlCu2Mn(L21)(x=0.25))

1

2

3

4

5

6

74.9

126.9

126.9

0.0

0.0

0.0

126.9

74.9

126.9

0.0

0.0

0.0

126.9

126.9

74.9

0.0

0.0

0.0

0.0

0.0

0.0

29.2

0.0

0.0

0.0

0.0

0.0

0.0

29.2

0.0

0.0

0.0

0.0

0.0

0.0

29.2