gtinv-725 (Ca-Cu-2022-06-12)

Energy distribution

../../../../_images/distribution303.png

Convex hull (formation energy)

../../../../_images/convex303.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Ca

0.4

-0.1113

icsd-639227-01-[Si2U3]

0.6

-0.1492

icsd-659829-01-[Al2Li3]

1.0

0.0

Cu

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-sep303.png

Prototype structure energy

../../../../_images/icsd-pred303.png

Phonon density of states

../../../../_images/dos303.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-58745-01-[Fe6Ge6Mg]

-3.35132

-3.3566

icsd-107998-10-[MoNi4]

-3.1676

-3.16657

icsd-150584-10-[Fe13Ge3]

-3.1361

-3.13546

icsd-104506-01-[Ni3Sn]

-3.12162

-3.1216

icsd-260285-01-[UCl3]

-3.12147

-3.1213

icsd-97006-10-[InMg2]

-3.11928

-3.1189

icsd-105521-10-[Al5W]

-3.11658

-3.11617

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

-3.08176

-3.08157

icsd-246555-10-[Co2Nd]

-3.06588

-3.06547

icsd-409859-10-[La2Sb]

-3.05072

-3.05048

icsd-610464-10-[PbClF/Cu2Sb]

-3.05011

-3.04987

icsd-649037-01-[Ni3Ti]

-3.03961

-3.04864

icsd-42773-10-[IrGe4]

-3.03777

-3.03808

icsd-188260-10-[Heusler-AlCu2Mn]

-3.00648

-3.00577

icsd-189695-01-[CuHg2Ti]

-3.00639

-3.00569

icsd-420250-01-[LiPd2Tl]

-3.00383

-3.00338

icsd-105191-01-[Al3Ti]

-3.00381

-3.00342

icsd-635642-01-[Hg5Mn2]

-3.00293

-3.01285

icsd-58607-10-[Au2Ti]

-2.97644

-2.976

icsd-652553-10-[AlCr2-MoSi2]

-2.9763

-2.97584

icsd-58471-01-[CuZr2]

-2.97629

-2.97583

icsd-30446-01-[Fe2B]

-2.97417

-2.97389

icsd-640726-10-[CuSmP2]

-2.97148

-2.97848

icsd-643301-01-[Au3Cd]

-2.97147

-2.9785

icsd-416747-01-[Al3Zr]

-2.97127

-2.97844

icsd-59586-01-[Pd5Th3]

-2.96402

-2.96467

icsd-648748-10-[Pd4Se]

-2.95895

-2.95848

icsd-185626-10-[Al3Ni2]

-2.94887

-2.94894

icsd-181127-10-[Auricupride-AuCu3]

-2.94171

-2.94107

icsd-99787-10-[Fe3Pt]

-2.9417

-2.94108

icsd-648572-01-[CuInPt2]

-2.94163

-2.94101

icsd-69199-01-[U3Si]

-2.94113

-2.94065

icsd-609153-01-[AlPt3]

-2.94077

-2.94036

icsd-155842-10-[Co5Fe11]

-2.92553

-2.919

icsd-105726-01-[Pd5Ti3]

-2.91964

-2.91885

icsd-611176-01-[Fe2P]

-2.91852

-2.9152

icsd-169457-10-[ZrH2]

-2.91149

-2.91164

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

-2.9038

-2.90376

icsd-103995-01-[Ga3Ti2]

-2.89644

-2.89652

icsd-106786-10-[Hg2Pt]

-2.88929

-2.88854

icsd-629380-10-[Al3Os2]

-2.88644

-2.88632

icsd-167735-10-[Ru2B3]

-2.87866

-2.87798

icsd-105948-01-[InNi2]

-2.87108

-2.87088

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

-2.87057

-2.87041

icsd-16606-01-[Nb3Te4]

-2.86564

-2.8678

icsd-239-10-[Cu3Se2]

-2.86231

-2.86182

icsd-16504-01-[CrSi2]

-2.86159

-2.85894

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

-2.84595

-2.84609

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

-2.8264

-2.8259

icsd-629406-10-[Cu4Ti3]

-2.81908

-2.81392

icsd-659829-01-[Al2Li3]

-2.8116

-2.81008

icsd-639879-10-[In5In4]

-2.80881

-2.80927

icsd-55492-01-[BaPt]

-2.78311

-2.78523

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

-2.78198

-2.78242

icsd-618295-01-[MoC1-x]

-2.76825

-2.76809

icsd-650527-01-[CsCl]

-2.76217

-2.76237

icsd-106325-01-[BiIn]

-2.76215

-2.76211

icsd-59508-01-[AuCu]

-2.76214

-2.76233

icsd-108707-01-[HgMn]

-2.76202

-2.76226

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

-2.76199

-2.76222

icsd-42428-01-[Fe3Pt]

-2.76198

-2.76229

icsd-102712-01-[CoU]

-2.76156

-2.76196

icsd-5258-01-[FeSi2]

-2.76114

-2.76098

icsd-635208-10-[CoGa3]

-2.71722

-2.71609

icsd-73839-10-[Ni3S2]

-2.70477

-2.69851

icsd-100654-01-[BiSe]

-2.68486

-2.68516

icsd-639227-01-[Si2U3]

-2.65345

-2.65171

icsd-635060-01-[Fersilicite-FeSi]

-2.65299

-2.65521

icsd-639227-10-[Si2U3]

-2.65074

-2.65054

icsd-16606-10-[Nb3Te4]

-2.638

-2.63575

icsd-639879-01-[In5In4]

-2.63458

-2.63408

icsd-611457-01-[NbAs]

-2.60833

-2.60851

icsd-105636-01-[PbU]

-2.60832

-2.60852

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

-2.60783

-2.60672

icsd-639037-01-[HgIn]

-2.60781

-2.60669

icsd-181788-01-[NaCl]

-2.60778

-2.60656

icsd-42472-01-[CoO]

-2.60777

-2.60654

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

-2.60771

-2.60661

icsd-629406-01-[Cu4Ti3]

-2.60345

-2.60452

icsd-629380-01-[Al3Os2]

-2.60066

-2.59991

icsd-644708-01-[WC]

-2.59535

-2.59508

icsd-659856-01-[LiPt]

-2.59514

-2.59528

icsd-618702-01-[ScTe]

-2.58765

-2.58778

icsd-611618-01-[TiAs]

-2.58764

-2.58773

icsd-626692-01-[Nickeline-NiAs]

-2.57555

-2.57765

icsd-168897-01-[LaI]

-2.5753

-2.57778

icsd-185626-01-[Al3Ni2]

-2.56677

-2.56809

icsd-105726-10-[Pd5Ti3]

-2.56039

-2.55961

icsd-239-01-[Cu3Se2]

-2.54388

-2.54153

icsd-103995-10-[Ga3Ti2]

-2.54345

-2.54449

icsd-240119-01-[AlLi]

-2.51874

-2.51831

icsd-103775-01-[NaTl]

-2.51812

-2.51749

icsd-30446-10-[Fe2B]

-2.51182

-2.51162

icsd-611176-10-[Fe2P]

-2.49653

-2.4926

icsd-58607-01-[Au2Ti]

-2.49258

-2.492

icsd-58471-10-[CuZr2]

-2.4925

-2.49196

icsd-652553-01-[AlCr2-MoSi2]

-2.49234

-2.49183

icsd-248490-10-[Pt2Si]

-2.4795

-2.4792

icsd-638227-10-[Fluorite-CaF2]

-2.47949

-2.47944

icsd-610464-01-[PbClF/Cu2Sb]

-2.44381

-2.44661

icsd-409859-01-[La2Sb]

-2.43914

-2.44304

icsd-248490-01-[Pt2Si]

-2.42518

-2.42491

icsd-169457-01-[ZrH2]

-2.42517

-2.42491

icsd-638227-01-[Fluorite-CaF2]

-2.4251

-2.42484

icsd-59586-10-[Pd5Th3]

-2.42501

-2.42276

icsd-106786-01-[Hg2Pt]

-2.4118

-2.41109

icsd-5258-10-[FeSi2]

-2.4041

-2.40466

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

-2.39233

-2.39083

icsd-105948-10-[InNi2]

-2.39231

-2.39083

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

-2.38596

-2.38586

icsd-161109-01-[CoSn]

-2.32078

-2.32047

icsd-635208-01-[CoGa3]

-2.3109

-2.32313

icsd-155842-01-[Co5Fe11]

-2.29384

-2.28812

icsd-659829-10-[Al2Li3]

-2.29375

-2.29426

icsd-16504-10-[CrSi2]

-2.28453

-2.28445

icsd-42773-01-[IrGe4]

-2.24313

-2.2495

icsd-107998-01-[MoNi4]

-2.24164

-2.24277

icsd-648748-01-[Pd4Se]

-2.23815

-2.23908

icsd-635642-10-[Hg5Mn2]

-2.21243

-2.21151

icsd-167735-01-[Ru2B3]

-2.20336

-2.20348

icsd-260285-10-[UCl3]

-2.1753

-2.17697

icsd-104506-10-[Ni3Sn]

-2.17503

-2.17678

icsd-649037-10-[Ni3Ti]

-2.16952

-2.1688

icsd-609153-10-[AlPt3]

-2.16804

-2.16761

icsd-99787-01-[Fe3Pt]

-2.16782

-2.16738

icsd-69199-10-[U3Si]

-2.16776

-2.16733

icsd-648572-10-[CuInPt2]

-2.16767

-2.16722

icsd-181127-01-[Auricupride-AuCu3]

-2.16767

-2.16721

icsd-416747-10-[Al3Zr]

-2.14933

-2.15204

icsd-643301-10-[Au3Cd]

-2.14889

-2.15176

icsd-640726-01-[CuSmP2]

-2.1483

-2.15172

icsd-105191-10-[Al3Ti]

-2.12975

-2.12923

icsd-420250-10-[LiPd2Tl]

-2.12963

-2.12938

icsd-639148-10-[NiHg4]

-2.11924

-2.11904

icsd-108762-10-[Hg4Pt]

-2.11924

-2.11904

icsd-424636-10-[MnGa4]

-2.11918

-2.11901

icsd-188260-01-[Heusler-AlCu2Mn]

-2.10216

-2.10353

icsd-189695-10-[CuHg2Ti]

-2.10215

-2.10375

icsd-73839-01-[Ni3S2]

-2.09806

-2.09843

icsd-97006-01-[InMg2]

-2.07689

-2.07671

icsd-639148-01-[NiHg4]

-2.07358

-2.07329

icsd-424636-01-[MnGa4]

-2.07358

-2.07329

icsd-108762-01-[Hg4Pt]

-2.07358

-2.07329

icsd-150584-01-[Fe13Ge3]

-2.0388

-2.04107

icsd-105521-01-[Al5W]

-2.00374

-2.00175

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

-1.88171

-1.88363

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

-1.85754

-1.85711

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

-1.80846

-1.80854

icsd-58745-10-[Fe6Ge6Mg]

-1.72774

-1.72652

icsd-246555-01-[Co2Nd]

-1.68868

-1.68763

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.007

7.167

7.167

7.167

90.0

90.0

90.0

DFT

22.162

7.078

7.078

7.078

90.0

90.0

90.0

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

1

2

3

4

5

6

45.1

20.7

20.7

0.0

0.0

0.0

20.7

45.1

20.7

0.0

0.0

0.0

20.7

20.7

45.1

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.602

6.688

4.041

6.894

90.0

90.0

107.59

DFT

27.702

5.27

5.27

6.912

90.0

90.0

120.0

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

1

2

3

4

5

6

40.0

23.3

19.4

0.0

0.0

-14.1

23.3

58.3

16.4

0.0

0.0

7.7

19.4

16.4

33.6

0.0

0.0

1.0

0.0

0.0

0.0

15.2

-3.2

0.0

0.0

0.0

0.0

-3.2

6.1

0.0

-14.1

7.7

1.0

0.0

0.0

20.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.007

3.583

3.583

3.583

90.0

90.0

90.0

DFT

25.399

3.926

3.926

3.806

90.0

90.0

120.0

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

1

2

3

4

5

6

45.1

20.7

20.7

0.0

0.0

0.0

20.7

45.1

20.7

0.0

0.0

0.0

20.7

20.7

45.1

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

34.058

9.555

9.555

3.731

90.0

90.0

90.0

DFT

33.574

9.502

9.502

3.719

90.0

90.0

90.0

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

1

2

3

4

5

6

29.2

20.8

15.3

0.0

0.0

8.0

20.8

29.2

15.3

0.0

0.0

-8.0

15.3

15.3

48.3

0.0

0.0

0.0

0.0

0.0

0.0

10.2

0.0

0.0

0.0

0.0

0.0

0.0

10.2

0.0

8.0

-8.0

0.0

0.0

0.0

13.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.558

4.152

4.152

7.683

90.0

90.0

90.0

DFT

16.204

4.141

4.141

7.562

90.0

90.0

90.0

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

1

2

3

4

5

6

62.8

71.3

65.0

0.0

0.0

0.0

71.3

62.8

65.0

0.0

0.0

0.0

65.0

65.0

88.9

0.0

0.0

0.0

0.0

0.0

0.0

-43.9

0.0

0.0

0.0

0.0

0.0

0.0

-43.9

0.0

0.0

0.0

0.0

0.0

0.0

16.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.007

3.583

3.583

3.583

90.0

90.0

90.0

DFT

22.247

3.543

3.543

3.543

90.0

90.0

90.0

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

1

2

3

4

5

6

45.1

20.7

20.7

0.0

0.0

0.0

20.7

45.1

20.7

0.0

0.0

0.0

20.7

20.7

45.1

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.161

4.995

4.995

4.995

90.0

90.0

90.0

DFT

30.64

4.967

4.967

4.967

90.0

90.0

90.0

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

1

2

3

4

5

6

29.4

15.2

15.2

0.0

0.0

0.0

15.2

29.4

15.2

0.0

0.0

0.0

15.2

15.2

29.4

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.913

4.672

4.672

7.948

90.0

90.0

90.0

DFT

28.918

4.671

4.671

7.952

90.0

90.0

90.0

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

1

2

3

4

5

6

28.9

18.6

20.9

0.0

0.0

0.0

18.6

28.9

20.9

0.0

0.0

0.0

20.9

20.9

50.6

0.0

0.0

0.0

0.0

0.0

0.0

10.2

0.0

0.0

0.0

0.0

0.0

0.0

10.2

0.0

0.0

0.0

0.0

0.0

0.0

22.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.659

4.118

4.118

15.719

90.0

90.0

90.0

DFT

16.248

4.121

4.121

15.31

90.0

90.0

90.0

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

1

2

3

4

5

6

94.7

73.3

-36283.1

0.0

-22616.7

0.0

73.3

70.9

63578.6

0.0

15572.7

0.0

-36283.1

63578.6

-378134.6

0.0

65893.1

-0.2

0.0

0.0

0.0

-266257.0

0.0

0.0

-22616.7

15572.7

65893.1

0.0

-121731.8

0.0

0.0

0.0

-0.2

0.0

0.0

21.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.022

5.771

5.771

5.771

90.0

90.0

90.0

DFT

23.201

5.704

5.704

5.704

90.0

90.0

90.0

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

1

2

3

4

5

6

36.5

30.2

30.2

0.0

0.0

0.0

30.2

36.5

30.2

0.0

0.0

0.0

30.2

30.2

36.5

0.0

0.0

0.0

0.0

0.0

0.0

-130.7

0.0

0.0

0.0

0.0

0.0

0.0

-130.7

0.0

0.0

0.0

0.0

0.0

0.0

-130.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.348

7.863

7.863

4.262

90.0

90.0

90.0

DFT

26.063

7.81

7.81

4.273

90.0

90.0

90.0

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

1

2

3

4

5

6

55.8

21.5

22.7

0.0

0.0

0.0

21.5

55.8

22.7

0.0

0.0

0.0

22.7

22.7

31.8

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

17.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.926

8.439

8.439

4.271

90.0

90.0

120.0

DFT

30.477

7.069

7.069

5.634

90.0

90.0

120.0

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

1

2

3

4

5

6

27.1

18.0

26.1

0.0

0.0

0.0

18.0

27.1

26.1

0.0

0.0

0.0

26.1

26.1

42.4

0.0

0.0

0.0

0.0

0.0

0.0

24.1

0.0

0.0

0.0

0.0

0.0

0.0

24.1

0.0

0.0

0.0

0.0

0.0

0.0

4.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.357

4.012

14.208

6.743

90.0

90.0

90.0

DFT

20.801

3.964

14.022

6.735

90.0

90.0

90.0

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

1

2

3

4

5

6

37.8

16.3

36.1

0.0

0.0

0.0

16.3

42.4

18.6

0.0

0.0

0.0

36.1

18.6

50.9

0.0

0.0

0.0

0.0

0.0

0.0

1.1

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

-47.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.72

4.097

4.097

7.05

90.0

90.0

90.0

DFT

19.297

4.081

4.081

6.953

90.0

90.0

90.0

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

1

2

3

4

5

6

69.3

24.7

34.9

0.0

0.0

0.0

24.7

69.3

34.9

0.0

0.0

0.0

34.9

34.9

50.5

0.0

0.0

0.0

0.0

0.0

0.0

28.0

0.0

0.0

0.0

0.0

0.0

0.0

28.0

0.0

0.0

0.0

0.0

0.0

0.0

26.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.902

6.24

6.24

4.247

90.0

90.0

120.0

DFT

17.397

6.171

6.171

4.22

90.0

90.0

120.0

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

1

2

3

4

5

6

53.5

39.0

38.9

0.0

0.0

0.0

39.0

53.5

38.9

0.0

0.0

0.0

38.9

38.9

124.2

0.0

0.0

0.0

0.0

0.0

0.0

34.5

0.0

0.0

0.0

0.0

0.0

0.0

34.5

0.0

0.0

0.0

0.0

0.0

0.0

7.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.108

6.108

6.108

8.473

90.0

90.0

120.0

DFT

16.792

6.102

6.102

8.333

90.0

90.0

120.0

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

1

2

3

4

5

6

69.9

47.4

52.8

0.0

0.0

0.0

47.4

69.9

52.8

0.0

0.0

0.0

52.8

52.8

105.2

0.0

0.0

0.0

0.0

0.0

0.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

11.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.105

8.128

8.128

4.421

90.0

90.0

120.0

DFT

28.175

8.059

8.059

4.508

90.0

90.0

120.0

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

1

2

3

4

5

6

39.9

17.8

25.0

0.0

0.0

0.0

17.8

39.9

25.0

0.0

0.0

0.0

25.0

25.0

36.7

0.0

0.0

0.0

0.0

0.0

0.0

24.3

0.0

0.0

0.0

0.0

0.0

0.0

24.3

0.0

0.0

0.0

0.0

0.0

0.0

11.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.034

5.943

5.943

4.539

90.0

90.0

90.0

DFT

15.7

5.898

5.898

4.513

90.0

90.0

90.0

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

1

2

3

4

5

6

127.0

69.4

57.7

0.0

0.0

0.0

69.4

127.0

57.7

0.0

0.0

0.0

57.7

57.7

128.2

0.0

0.0

0.0

0.0

0.0

0.0

-2.5

0.0

0.0

0.0

0.0

0.0

0.0

-2.5

0.0

0.0

0.0

0.0

0.0

0.0

27.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.198

6.814

7.71

7.024

90.0

90.0

100.85

DFT

40.366

6.961

6.961

11.544

90.0

90.0

120.0

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

1

2

3

4

5

6

39.2

21.9

12.4

0.0

0.0

-2.9

21.9

45.6

15.9

0.0

0.0

6.0

12.4

15.9

51.9

0.0

0.0

9.3

0.0

0.0

0.0

11.1

5.7

0.0

0.0

0.0

0.0

5.7

9.1

0.0

-2.9

6.0

9.3

0.0

0.0

11.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.48

5.685

4.163

8.238

104.64

81.98

111.48

DFT

18.578

5.132

5.132

7.332

90.0

90.0

120.0

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

1

2

3

4

5

6

80.6

38.2

29.6

0.3

-1.6

-8.9

38.2

70.0

13.3

-3.4

-6.4

12.9

29.6

13.3

39.6

2.1

5.3

8.2

0.3

-3.4

2.1

19.3

-0.4

0.1

-1.6

-6.4

5.3

-0.4

18.5

4.9

-8.9

12.9

8.2

0.1

4.9

20.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.791

6.453

6.453

6.453

90.0

90.0

90.0

DFT

16.298

6.389

6.389

6.389

90.0

90.0

90.0

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

1

2

3

4

5

6

62.2

50.4

50.4

0.0

0.0

0.0

50.4

62.2

50.4

0.0

0.0

0.0

50.4

50.4

62.2

0.0

0.0

0.0

0.0

0.0

0.0

-32.7

0.0

0.0

0.0

0.0

0.0

0.0

-32.7

0.0

0.0

0.0

0.0

0.0

0.0

-32.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.624

5.455

4.101

5.39

90.0

90.0

112.08

DFT

18.658

4.786

4.786

5.644

90.0

90.0

120.0

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

1

2

3

4

5

6

102.4

47.4

41.0

0.0

0.0

-0.4

47.4

103.1

63.5

0.0

0.0

0.1

41.0

63.5

95.1

0.0

0.0

-10.9

0.0

0.0

0.0

42.3

-9.0

0.0

0.0

0.0

0.0

-9.0

23.7

0.0

-0.4

0.1

-10.9

0.0

0.0

27.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.927

4.076

4.076

4.076

90.0

90.0

90.0

DFT

16.516

4.043

4.043

4.043

90.0

90.0

90.0

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

1

2

3

4

5

6

87.5

56.7

56.7

0.0

0.0

0.0

56.7

87.5

56.7

0.0

0.0

0.0

56.7

56.7

87.5

0.0

0.0

0.0

0.0

0.0

0.0

27.3

0.0

0.0

0.0

0.0

0.0

0.0

27.3

0.0

0.0

0.0

0.0

0.0

0.0

27.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.007

3.583

5.068

7.167

90.0

90.0

135.0

DFT

25.395

3.884

3.884

7.777

90.0

90.0

120.0

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

1

2

3

4

5

6

45.1

20.7

20.7

0.0

0.0

0.0

20.7

45.1

20.7

0.0

0.0

0.0

20.7

20.7

45.1

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.639

4.935

4.935

10.392

90.0

90.0

90.0

DFT

31.218

4.857

4.857

10.587

90.0

90.0

90.0

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

1

2

3

4

5

6

-9.5

48.6

13.0

0.0

0.0

0.0

48.6

-9.5

13.0

0.0

0.0

0.0

13.0

13.0

31.5

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

17.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.166

8.055

8.055

3.57

90.0

90.0

90.0

DFT

22.489

7.872

7.872

3.629

90.0

90.0

90.0

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

1

2

3

4

5

6

24.2

70.5

24.2

0.0

0.0

0.0

70.5

24.2

24.2

0.0

0.0

0.0

24.2

24.2

32.8

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

26.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.786

5.33

5.33

8.675

90.0

90.0

120.0

DFT

17.389

5.294

5.294

8.597

90.0

90.0

120.0

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

1

2

3

4

5

6

86.7

35.3

42.5

0.0

0.0

0.0

35.3

86.7

42.5

0.0

0.0

0.0

42.5

42.5

113.0

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

25.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.871

7.359

4.041

9.996

90.0

70.94

105.93

DFT

27.953

5.844

5.844

8.506

90.0

90.0

120.0

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

1

2

3

4

5

6

56.7

21.4

19.0

-2.2

-3.2

-0.3

21.4

48.3

23.7

1.6

1.3

3.0

19.0

23.7

31.4

0.6

2.2

-1.5

-2.2

1.6

0.6

17.4

-2.8

1.6

-3.2

1.3

2.2

-2.8

8.5

-2.6

-0.3

3.0

-1.5

1.6

-2.6

17.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.912

6.942

6.942

6.942

90.0

90.0

90.0

DFT

20.438

6.89

6.89

6.89

90.0

90.0

90.0

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

1

2

3

4

5

6

28.6

38.3

38.3

0.0

0.0

0.0

38.3

28.6

38.3

0.0

0.0

0.0

38.3

38.3

28.6

0.0

0.0

0.0

0.0

0.0

0.0

-106.4

0.0

0.0

0.0

0.0

0.0

0.0

-106.3

0.0

0.0

0.0

0.0

0.0

0.0

-106.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.743

7.078

7.078

11.339

90.0

90.0

120.0

DFT

30.591

7.05

7.05

11.371

90.0

90.0

120.0

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

1

2

3

4

5

6

41.7

32.4

8.9

0.0

0.0

0.2

32.4

41.7

8.9

0.0

0.0

0.0

8.9

8.9

30.4

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

0.2

0.0

0.0

0.0

0.0

4.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.666

4.97

4.97

20.515

90.0

90.0

90.0

DFT

30.848

4.927

4.927

20.335

90.0

90.0

90.0

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

1

2

3

4

5

6

22.1

20.1

11.4

0.0

0.0

0.0

20.1

22.1

11.4

0.0

0.0

0.0

11.4

11.4

17.7

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

16.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.007

3.583

3.583

3.583

90.0

90.0

90.0

DFT

22.244

3.538

3.538

3.554

90.0

90.0

90.0

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

1

2

3

4

5

6

45.1

20.7

20.7

0.0

0.0

0.0

20.7

45.1

20.7

0.0

0.0

0.0

20.7

20.7

45.1

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.184

7.846

7.846

7.846

90.0

90.0

90.0

DFT

30.177

7.845

7.845

7.845

90.0

90.0

90.0

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

1

2

3

4

5

6

16.7

17.4

17.4

0.0

0.0

0.0

17.4

16.7

17.4

0.0

0.0

0.0

17.4

17.4

16.7

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

8.5

0.0

0.0

0.0

0.0

0.0

0.0

8.5