gtinv-182 (Na-Al-2022-06-12)

Energy distribution

../../../../_images/distribution856.png

Convex hull (formation energy)

../../../../_images/convex856.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Na

1.0

0.0

Al

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-sep856.png

Prototype structure energy

../../../../_images/icsd-pred856.png

Phonon density of states

../../../../_images/dos856.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-58745-01-[Fe6Ge6Mg]

-3.1698

-3.16984

icsd-97006-10-[InMg2]

-3.01998

-3.01998

icsd-105521-10-[Al5W]

-2.8914

-2.89113

icsd-150584-10-[Fe13Ge3]

-2.82203

-2.82075

icsd-107998-10-[MoNi4]

-2.82161

-2.82248

icsd-42773-10-[IrGe4]

-2.73591

-2.74111

icsd-167735-10-[Ru2B3]

-2.71

-2.70984

icsd-104506-01-[Ni3Sn]

-2.69267

-2.69198

icsd-260285-01-[UCl3]

-2.69251

-2.69175

icsd-69199-01-[U3Si]

-2.69196

-2.69223

icsd-609153-01-[AlPt3]

-2.69196

-2.69224

icsd-181127-10-[Auricupride-AuCu3]

-2.69196

-2.69166

icsd-99787-10-[Fe3Pt]

-2.69196

-2.69166

icsd-648572-01-[CuInPt2]

-2.69196

-2.69166

icsd-649037-01-[Ni3Ti]

-2.69034

-2.69558

icsd-640726-10-[CuSmP2]

-2.68367

-2.68405

icsd-416747-01-[Al3Zr]

-2.68367

-2.68405

icsd-643301-01-[Au3Cd]

-2.68367

-2.68405

icsd-420250-01-[LiPd2Tl]

-2.67535

-2.67552

icsd-105191-01-[Al3Ti]

-2.67535

-2.67552

icsd-648748-10-[Pd4Se]

-2.64408

-2.64444

icsd-188260-10-[Heusler-AlCu2Mn]

-2.64208

-2.64045

icsd-189695-01-[CuHg2Ti]

-2.64208

-2.64045

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

-2.61368

-2.61408

icsd-246555-10-[Co2Nd]

-2.60083

-2.60052

icsd-610464-10-[PbClF/Cu2Sb]

-2.57557

-2.5756

icsd-652553-10-[AlCr2-MoSi2]

-2.56162

-2.56149

icsd-58607-10-[Au2Ti]

-2.56162

-2.56149

icsd-58471-01-[CuZr2]

-2.56161

-2.5615

icsd-409859-10-[La2Sb]

-2.55015

-2.55004

icsd-155842-10-[Co5Fe11]

-2.52604

-2.52608

icsd-611176-01-[Fe2P]

-2.48928

-2.49185

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

-2.48088

-2.48015

icsd-635642-01-[Hg5Mn2]

-2.44079

-2.44141

icsd-105726-01-[Pd5Ti3]

-2.43542

-2.43524

icsd-59586-01-[Pd5Th3]

-2.40131

-2.40247

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

-2.38625

-2.38577

icsd-5258-01-[FeSi2]

-2.38217

-2.38228

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

-2.37219

-2.37231

icsd-16504-01-[CrSi2]

-2.37049

-2.37024

icsd-169457-10-[ZrH2]

-2.36322

-2.363

icsd-629380-10-[Al3Os2]

-2.35976

-2.3593

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

-2.34865

-2.34838

icsd-105948-01-[InNi2]

-2.34864

-2.34838

icsd-659829-01-[Al2Li3]

-2.33434

-2.33371

icsd-629406-10-[Cu4Ti3]

-2.328

-2.3271

icsd-103995-01-[Ga3Ti2]

-2.31772

-2.31809

icsd-239-10-[Cu3Se2]

-2.3165

-2.31639

icsd-639879-10-[In5In4]

-2.26073

-2.26069

icsd-635208-10-[CoGa3]

-2.24553

-2.24505

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

-2.19149

-2.19182

icsd-30446-01-[Fe2B]

-2.17487

-2.17495

icsd-424636-10-[MnGa4]

-2.17299

-2.17418

icsd-108762-10-[Hg4Pt]

-2.17299

-2.17418

icsd-639148-10-[NiHg4]

-2.17299

-2.17418

icsd-240119-01-[AlLi]

-2.14668

-2.1468

icsd-103775-01-[NaTl]

-2.14668

-2.14671

icsd-105636-01-[PbU]

-2.14668

-2.1468

icsd-611457-01-[NbAs]

-2.14668

-2.1468

icsd-73839-10-[Ni3S2]

-2.12559

-2.12404

icsd-16606-01-[Nb3Te4]

-2.11129

-2.10299

icsd-42428-01-[Fe3Pt]

-2.06292

-2.06308

icsd-106325-01-[BiIn]

-2.06291

-2.06389

icsd-108707-01-[HgMn]

-2.06287

-2.06308

icsd-59508-01-[AuCu]

-2.06287

-2.06308

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

-2.06287

-2.06308

icsd-639227-10-[Si2U3]

-2.04554

-2.04458

icsd-102712-01-[CoU]

-2.04538

-2.04392

icsd-100654-01-[BiSe]

-2.04096

-2.04112

icsd-639879-01-[In5In4]

-2.0331

-2.03289

icsd-644708-01-[WC]

-2.02331

-2.02425

icsd-659856-01-[LiPt]

-2.02321

-2.02421

icsd-168897-01-[LaI]

-2.02187

-2.02229

icsd-626692-01-[Nickeline-NiAs]

-2.02187

-2.02229

icsd-611618-01-[TiAs]

-2.02168

-2.0221

icsd-618702-01-[ScTe]

-2.02167

-2.02209

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

-2.02152

-2.02196

icsd-639037-01-[HgIn]

-2.02151

-2.02196

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

-2.02151

-2.02196

icsd-618295-01-[MoC1-x]

-2.00346

-2.00357

icsd-106786-10-[Hg2Pt]

-1.99171

-1.99238

icsd-248490-10-[Pt2Si]

-1.96717

-1.96706

icsd-638227-10-[Fluorite-CaF2]

-1.96716

-1.96734

icsd-16606-10-[Nb3Te4]

-1.96693

-1.97012

icsd-55492-01-[BaPt]

-1.96576

-1.96591

icsd-629406-01-[Cu4Ti3]

-1.95941

-1.95924

icsd-185626-10-[Al3Ni2]

-1.9548

-1.95491

icsd-650527-01-[CsCl]

-1.93903

-1.93892

icsd-659829-10-[Al2Li3]

-1.91778

-1.91771

icsd-635060-01-[Fersilicite-FeSi]

-1.90924

-1.91003

icsd-103995-10-[Ga3Ti2]

-1.87564

-1.87659

icsd-639227-01-[Si2U3]

-1.83925

-1.83997

icsd-185626-01-[Al3Ni2]

-1.81974

-1.8187

icsd-629380-01-[Al3Os2]

-1.79106

-1.79113

icsd-59586-10-[Pd5Th3]

-1.7669

-1.76641

icsd-30446-10-[Fe2B]

-1.74839

-1.74716

icsd-105726-10-[Pd5Ti3]

-1.73837

-1.73871

icsd-239-01-[Cu3Se2]

-1.71755

-1.71878

icsd-58471-10-[CuZr2]

-1.69792

-1.6974

icsd-58607-01-[Au2Ti]

-1.69791

-1.69756

icsd-652553-01-[AlCr2-MoSi2]

-1.69772

-1.69753

icsd-611176-10-[Fe2P]

-1.69478

-1.69873

icsd-5258-10-[FeSi2]

-1.68013

-1.6798

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

-1.66165

-1.66148

icsd-106786-01-[Hg2Pt]

-1.64599

-1.64512

icsd-42472-01-[CoO]

-1.63011

-1.63027

icsd-181788-01-[NaCl]

-1.63011

-1.63018

icsd-16504-10-[CrSi2]

-1.62739

-1.62747

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

-1.62206

-1.6227

icsd-635642-10-[Hg5Mn2]

-1.61227

-1.61104

icsd-73839-01-[Ni3S2]

-1.61175

-1.61681

icsd-105948-10-[InNi2]

-1.61059

-1.61097

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

-1.61059

-1.61097

icsd-161109-01-[CoSn]

-1.60875

-1.60959

icsd-155842-01-[Co5Fe11]

-1.6016

-1.60174

icsd-409859-01-[La2Sb]

-1.56591

-1.56818

icsd-635208-01-[CoGa3]

-1.56567

-1.55256

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

-1.56449

-1.56444

icsd-610464-01-[PbClF/Cu2Sb]

-1.55339

-1.55107

icsd-188260-01-[Heusler-AlCu2Mn]

-1.51417

-1.5087

icsd-189695-10-[CuHg2Ti]

-1.51417

-1.5087

icsd-105191-10-[Al3Ti]

-1.5132

-1.51291

icsd-420250-10-[LiPd2Tl]

-1.5132

-1.51291

icsd-104506-10-[Ni3Sn]

-1.50808

-1.50776

icsd-260285-10-[UCl3]

-1.50808

-1.50777

icsd-643301-10-[Au3Cd]

-1.50474

-1.50599

icsd-416747-10-[Al3Zr]

-1.50472

-1.50598

icsd-640726-01-[CuSmP2]

-1.50472

-1.50598

icsd-649037-10-[Ni3Ti]

-1.50268

-1.50236

icsd-648572-10-[CuInPt2]

-1.49877

-1.49875

icsd-181127-01-[Auricupride-AuCu3]

-1.49877

-1.49875

icsd-609153-10-[AlPt3]

-1.49876

-1.49869

icsd-99787-01-[Fe3Pt]

-1.49876

-1.49874

icsd-69199-10-[U3Si]

-1.49862

-1.49855

icsd-246555-01-[Co2Nd]

-1.49488

-1.49454

icsd-248490-01-[Pt2Si]

-1.46604

-1.46579

icsd-638227-01-[Fluorite-CaF2]

-1.46604

-1.46581

icsd-169457-01-[ZrH2]

-1.46602

-1.46578

icsd-107998-01-[MoNi4]

-1.43342

-1.43356

icsd-167735-01-[Ru2B3]

-1.40975

-1.4098

icsd-648748-01-[Pd4Se]

-1.40429

-1.40427

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

-1.40331

-1.40319

icsd-150584-01-[Fe13Ge3]

-1.39313

-1.39657

icsd-42773-01-[IrGe4]

-1.38377

-1.38403

icsd-105521-01-[Al5W]

-1.36595

-1.36611

icsd-424636-01-[MnGa4]

-1.34059

-1.34015

icsd-108762-01-[Hg4Pt]

-1.34059

-1.34015

icsd-639148-01-[NiHg4]

-1.34059

-1.34015

icsd-97006-01-[InMg2]

-1.26859

-1.26858

icsd-58745-10-[Fe6Ge6Mg]

-1.11123

-1.11753

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.568

7.225

7.225

7.225

90.0

90.0

90.0

DFT

23.622

7.23

7.23

7.23

90.0

90.0

90.0

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

1

2

3

4

5

6

24.8

13.0

13.0

0.0

0.0

0.0

13.0

24.8

13.0

0.0

0.0

0.0

13.0

13.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

13.2

0.0

0.0

0.0

0.0

0.0

0.0

13.2

0.0

0.0

0.0

0.0

0.0

0.0

13.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.693

5.37

5.37

6.653

90.0

90.0

120.0

DFT

27.469

5.418

5.418

6.483

90.0

90.0

120.0

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

1

2

3

4

5

6

36.8

15.8

9.7

0.0

0.0

0.0

15.8

36.8

9.7

0.0

0.0

0.0

9.7

9.7

34.0

0.0

0.0

0.0

0.0

0.0

0.0

3.3

0.0

0.0

0.0

0.0

0.0

0.0

3.3

0.0

0.0

0.0

0.0

0.0

0.0

10.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.388

3.087

3.087

5.425

90.0

90.0

120.0

DFT

22.375

3.09

3.09

5.412

90.0

90.0

120.0

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

1

2

3

4

5

6

35.8

34.1

9.5

0.0

0.0

0.0

34.1

35.8

9.5

0.0

0.0

0.0

9.5

9.5

64.1

0.0

0.0

0.0

0.0

0.0

0.0

10.4

0.0

0.0

0.0

0.0

0.0

0.0

10.4

0.0

0.0

0.0

0.0

0.0

0.0

0.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.424

7.621

7.621

5.066

90.0

90.0

90.0

DFT

29.39

7.727

7.727

4.923

90.0

90.0

90.0

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

1

2

3

4

5

6

21.4

10.3

11.5

0.0

0.0

-4.8

10.3

21.4

11.5

0.0

0.0

4.8

11.5

11.5

15.6

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

-4.8

4.8

0.0

0.0

0.0

8.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.912

4.296

4.296

8.198

90.0

90.0

90.0

DFT

18.977

4.275

4.275

8.308

90.0

90.0

90.0

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

1

2

3

4

5

6

70.4

37.7

35.3

0.0

0.0

0.0

37.7

70.4

35.3

0.0

0.0

0.0

35.3

35.3

66.3

0.0

0.0

0.0

0.0

0.0

0.0

25.1

0.0

0.0

0.0

0.0

0.0

0.0

25.1

0.0

0.0

0.0

0.0

0.0

0.0

27.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.903

3.629

3.629

3.629

90.0

90.0

90.0

DFT

23.416

3.605

3.605

3.605

90.0

90.0

90.0

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

1

2

3

4

5

6

12.7

30.1

30.1

0.0

0.0

0.0

30.1

12.7

30.1

0.0

0.0

0.0

30.1

30.1

12.7

0.0

0.0

0.0

0.0

0.0

0.0

27.7

0.0

0.0

0.0

0.0

0.0

0.0

27.7

0.0

0.0

0.0

0.0

0.0

0.0

27.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.66

4.858

4.858

4.858

90.0

90.0

90.0

DFT

28.531

4.851

4.851

4.851

90.0

90.0

90.0

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

1

2

3

4

5

6

20.0

12.6

12.6

0.0

0.0

0.0

12.6

20.0

12.6

0.0

0.0

0.0

12.6

12.6

20.0

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.513

2.97

5.455

9.448

90.0

90.0

90.0

DFT

29.287

4.473

4.473

8.782

90.0

90.0

90.0

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

1

2

3

4

5

6

34.4

11.3

12.3

0.0

0.0

0.0

11.3

35.8

10.2

0.0

0.0

0.0

12.3

10.2

40.2

0.0

0.0

0.0

0.0

0.0

0.0

14.0

0.0

0.0

0.0

0.0

0.0

0.0

-93.7

0.0

0.0

0.0

0.0

0.0

0.0

3.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.943

4.255

4.255

16.74

90.0

90.0

90.0

DFT

18.94

4.293

4.293

16.442

90.0

90.0

90.0

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

1

2

3

4

5

6

80.9

33.4

33.1

0.0

0.0

0.0

33.4

80.9

33.1

0.0

0.0

0.0

33.1

33.1

72.2

0.0

0.0

0.0

0.0

0.0

0.0

31.7

0.0

0.0

0.0

0.0

0.0

0.0

31.7

0.0

0.0

0.0

0.0

0.0

0.0

31.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.489

5.728

5.728

5.728

90.0

90.0

90.0

DFT

24.215

5.786

5.786

5.786

90.0

90.0

90.0

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

1

2

3

4

5

6

113533.2

-56746.4

-56746.4

2485.8

2482.1

0.0

-56746.4

113533.2

-56746.4

0.0

2485.8

2482.1

-56746.4

-56746.4

113533.2

2482.1

0.0

-2485.8

2485.8

0.0

2482.1

-421478.5

0.0

0.0

2482.1

2485.8

0.0

0.0

-421478.5

0.0

0.0

2482.1

-2485.8

0.0

0.0

-421478.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.444

9.118

9.118

3.181

90.0

90.0

90.0

DFT

26.133

9.067

9.067

3.179

90.0

90.0

90.0

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

1

2

3

4

5

6

27.0

26.1

13.8

0.0

0.0

0.0

26.1

27.0

13.8

0.0

0.0

0.0

13.8

13.8

25.8

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

20.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.706

6.892

6.892

5.582

90.0

90.0

120.0

DFT

28.641

6.842

6.842

5.651

90.0

90.0

120.0

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

1

2

3

4

5

6

26.0

14.4

9.4

0.0

0.0

0.0

14.4

26.0

9.4

0.0

0.0

0.0

9.4

9.4

31.1

0.0

0.0

0.0

0.0

0.0

0.0

7.0

0.0

0.0

0.0

0.0

0.0

0.0

7.0

0.0

0.0

0.0

0.0

0.0

0.0

5.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.491

2.988

15.665

8.462

108.76

100.17

84.53

DFT

20.937

2.93

15.292

8.411

90.0

90.0

90.0

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

1

2

3

4

5

6

57.8

25.1

22.6

-2.3

0.0

0.0

25.1

67.7

23.2

-3.5

0.0

0.0

22.6

23.2

59.0

0.2

0.0

0.0

-2.3

-3.5

0.2

15.4

0.0

0.0

0.0

0.0

0.0

0.0

4.4

0.2

0.0

0.0

0.0

0.0

0.2

9.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.607

4.178

4.178

7.769

90.0

90.0

90.0

DFT

22.703

4.089

4.089

8.146

90.0

90.0

90.0

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

1

2

3

4

5

6

44.9

21.8

25.5

0.0

0.0

0.0

21.8

44.9

25.5

0.0

0.0

0.0

25.5

25.5

40.3

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

20.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.432

7.332

5.788

4.397

90.0

90.0

113.25

DFT

19.152

6.069

6.069

4.803

90.0

90.0

120.0

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

1

2

3

4

5

6

51.7

36.3

33.3

0.0

0.0

1.1

36.3

64.5

40.0

0.0

0.0

-7.8

33.3

40.0

83.7

0.0

0.0

-3.5

0.0

0.0

0.0

13.4

4.2

0.0

0.0

0.0

0.0

4.2

21.5

0.0

1.1

-7.8

-3.5

0.0

0.0

11.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.973

6.015

6.015

9.687

90.0

90.0

120.0

DFT

18.922

6.007

6.007

9.689

90.0

90.0

120.0

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

1

2

3

4

5

6

84.0

34.5

33.9

0.0

0.0

0.0

34.5

84.0

33.9

0.0

0.0

0.0

33.9

33.9

91.5

0.0

0.0

0.0

0.0

0.0

0.0

24.2

0.0

0.0

0.0

0.0

0.0

0.0

24.2

0.0

0.0

0.0

0.0

0.0

0.0

24.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.527

9.412

9.412

2.995

90.0

90.0

120.0

DFT

25.681

9.418

9.418

3.009

90.0

90.0

120.0

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

1

2

3

4

5

6

38.9

12.0

12.9

0.0

0.0

0.0

12.0

38.9

12.9

0.0

0.0

0.0

12.9

12.9

30.7

0.0

0.0

0.0

0.0

0.0

0.0

3.1

0.0

0.0

0.0

0.0

0.0

0.0

3.1

0.0

0.0

0.0

0.0

0.0

0.0

13.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.773

6.598

6.598

4.313

90.0

90.0

90.0

DFT

18.602

6.695

6.695

4.15

90.0

90.0

90.0

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

1

2

3

4

5

6

78.9

32.3

28.0

0.0

0.0

-6.4

32.3

78.9

28.0

0.0

0.0

6.4

28.0

28.0

54.6

0.0

0.0

0.0

0.0

0.0

0.0

24.9

0.0

0.0

0.0

0.0

0.0

0.0

24.9

0.0

-6.4

6.4

0.0

0.0

0.0

16.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.91

6.667

6.667

8.388

90.0

90.0

120.0

DFT

26.776

6.606

6.606

8.501

90.0

90.0

120.0

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

1

2

3

4

5

6

27.9

8.1

-9929.2

0.0

-20973.7

0.0

8.1

19.1

-3035.9

0.0

20973.7

0.0

-9929.2

-3035.9

-148282.9

0.0

10483.8

0.0

0.0

0.0

0.0

1.6

-20973.7

-0.1

-20973.7

20973.7

10483.8

-20973.7

-41937.9

0.0

0.0

0.0

0.0

-0.1

0.0

-0.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.131

5.277

5.277

7.885

90.0

90.0

120.0

DFT

20.934

5.234

5.234

7.94

90.0

90.0

120.0

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

1

2

3

4

5

6

41.2

46.3

19.0

0.0

0.0

-0.5

46.3

85.5

28.9

0.0

0.0

0.0

19.0

28.9

50.6

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

-0.5

0.0

0.0

0.0

0.0

11.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.034

6.728

6.728

6.728

90.0

90.0

90.0

DFT

19.175

6.745

6.745

6.745

90.0

90.0

90.0

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

1

2

3

4

5

6

41.3

56.3

56.3

0.0

0.0

0.0

56.3

41.3

56.3

0.0

0.0

0.0

56.3

56.3

41.3

0.0

0.0

0.0

0.0

0.0

0.0

25.3

0.0

0.0

0.0

0.0

0.0

0.0

25.3

0.0

0.0

0.0

0.0

0.0

0.0

25.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.797

5.981

4.49

5.495

90.0

90.0

112.05

DFT

20.281

4.877

4.877

5.907

90.0

90.0

120.0

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

1

2

3

4

5

6

56.7

26.8

19.0

0.0

0.0

-1.1

26.8

75.4

38.8

0.0

0.0

-8.0

19.0

38.8

72.8

0.0

0.0

-9.6

0.0

0.0

0.0

23.5

-2.8

0.0

0.0

0.0

0.0

-2.8

17.8

0.0

-1.1

-8.0

-9.6

0.0

0.0

19.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.848

4.225

4.225

4.225

90.0

90.0

90.0

DFT

18.786

4.22

4.22

4.22

90.0

90.0

90.0

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

1

2

3

4

5

6

85.7

35.1

35.1

0.0

0.0

0.0

35.1

85.7

35.1

0.0

0.0

0.0

35.1

35.1

85.7

0.0

0.0

0.0

0.0

0.0

0.0

34.4

0.0

0.0

0.0

0.0

0.0

0.0

34.4

0.0

0.0

0.0

0.0

0.0

0.0

34.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.45

3.085

3.085

10.893

90.0

90.0

120.0

DFT

22.393

3.088

3.088

10.847

90.0

90.0

120.0

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

1

2

3

4

5

6

35.7

32.5

11.0

0.0

0.0

0.0

32.5

35.7

11.0

0.0

0.0

0.0

11.0

11.0

75.7

0.0

0.0

0.0

0.0

0.0

0.0

10.3

0.0

0.0

0.0

0.0

0.0

0.0

10.3

0.0

0.0

0.0

0.0

0.0

0.0

1.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.043

4.912

4.912

9.297

90.0

90.0

90.0

DFT

28.023

4.8

4.8

9.731

90.0

90.0

90.0

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

1

2

3

4

5

6

18.6

9.9

15.0

0.0

0.0

0.0

9.9

18.6

15.0

0.0

0.0

0.0

15.0

15.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

7.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.421

9.067

9.067

2.849

90.0

90.0

90.0

DFT

23.294

9.049

9.049

2.845

90.0

90.0

90.0

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

1

2

3

4

5

6

32011.3

56599.7

-448.1

53942.1

0.0

-2145.3

56599.7

-63954.7

20.0

53028.4

0.0

0.0

-448.1

20.0

58.5

-25363.5

0.0

0.0

53942.1

53028.4

-25363.5

5.5

0.3

-798.7

0.0

0.0

0.0

0.3

7.1

0.0

-2145.3

0.0

0.0

-798.7

0.0

4.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.722

5.645

5.645

9.01

90.0

90.0

120.0

DFT

20.763

5.741

5.741

8.73

90.0

90.0

120.0

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

1

2

3

4

5

6

78.2

26.9

27.0

0.0

0.0

0.0

26.9

78.2

27.0

0.0

0.0

0.0

27.0

27.0

89.4

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

25.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.474

5.729

5.729

8.384

90.0

90.0

120.0

DFT

26.8

5.756

5.756

8.406

90.0

90.0

120.0

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

1

2

3

4

5

6

32.4

18.2

8.2

0.0

0.0

0.0

18.2

32.7

8.3

0.0

0.0

0.0

8.2

8.3

40.2

0.0

0.0

0.0

0.0

0.0

0.0

30427.2

-8783.1

0.0

0.0

0.0

0.0

-8783.1

-67.0

0.0

0.0

0.0

0.0

0.0

0.0

7.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.169

6.971

6.971

6.971

90.0

90.0

90.0

DFT

21.16

6.97

6.97

6.97

90.0

90.0

90.0

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

1

2

3

4

5

6

53.1

24.1

24.1

0.0

0.0

0.0

24.1

53.1

24.1

0.0

0.0

0.0

24.1

24.1

53.1

0.0

0.0

0.0

0.0

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

18.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.695

6.889

6.889

11.17

90.0

90.0

120.0

DFT

28.533

6.842

6.842

11.26

90.0

90.0

120.0

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

1

2

3

4

5

6

25.2

13.3

9.5

0.0

0.0

0.0

13.3

25.2

9.5

0.0

0.0

0.0

9.5

9.5

29.4

0.0

0.0

0.0

0.0

0.0

0.0

6.4

0.0

0.0

0.0

0.0

0.0

0.0

6.4

0.0

0.0

0.0

0.0

0.0

0.0

6.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.099

5.813

5.813

13.778

90.0

90.0

90.0

DFT

28.296

4.83

4.83

19.409

90.0

90.0

90.0

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

1

2

3

4

5

6

32.3

3.3

11.5

0.0

0.0

0.0

3.3

30.0

11.1

0.0

0.0

0.0

11.5

11.1

27.0

0.0

0.0

0.0

0.0

0.0

0.0

3.2

0.0

0.0

0.0

0.0

0.0

0.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

-2.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.378

2.985

2.985

5.024

90.0

90.0

90.0

DFT

22.362

2.969

2.969

5.073

90.0

90.0

90.0

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

1

2

3

4

5

6

37.4

25.1

18.0

0.0

0.0

0.0

25.1

37.4

18.0

0.0

0.0

0.0

18.0

18.0

59.0

0.0

0.0

0.0

0.0

0.0

0.0

17.6

0.0

0.0

0.0

0.0

0.0

0.0

17.6

0.0

0.0

0.0

0.0

0.0

0.0

2.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.738

7.628

7.628

7.628

90.0

90.0

90.0

DFT

28.146

7.665

7.665

7.665

90.0

90.0

90.0

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

1

2

3

4

5

6

15.6

12.1

12.1

0.0

0.0

0.0

12.1

15.6

12.1

0.0

0.0

0.0

12.1

12.1

15.6

0.0

0.0

0.0

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

12.5