pair-50 (Ag-Sn-2022-06-12)

Energy distribution

../../../../_images/distribution56.png

Convex hull (formation energy)

../../../../_images/convex56.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Ag

0.25

-0.0255

icsd-104506-10-[Ni3Sn]

0.25

-0.0255

icsd-260285-10-[UCl3]

1.0

0.0

Sn

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-sep56.png

Prototype structure energy

../../../../_images/icsd-pred56.png

Phonon density of states

../../../../_images/dos56.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-10-[InMg2]

-3.05888

-3.05373

icsd-648748-10-[Pd4Se]

-2.99481

-3.00463

icsd-105521-10-[Al5W]

-2.98843

-2.98794

icsd-42773-10-[IrGe4]

-2.9833

-2.97536

icsd-107998-10-[MoNi4]

-2.97832

-2.97481

icsd-58745-01-[Fe6Ge6Mg]

-2.96203

-2.9416

icsd-30446-01-[Fe2B]

-2.95732

-2.95877

icsd-150584-10-[Fe13Ge3]

-2.95691

-2.95531

icsd-167735-10-[Ru2B3]

-2.95534

-2.95732

icsd-638227-10-[Fluorite-CaF2]

-2.93844

-2.93824

icsd-248490-10-[Pt2Si]

-2.93843

-2.93885

icsd-169457-10-[ZrH2]

-2.93836

-2.9388

icsd-648572-01-[CuInPt2]

-2.93264

-2.93345

icsd-99787-10-[Fe3Pt]

-2.93263

-2.93345

icsd-181127-10-[Auricupride-AuCu3]

-2.93263

-2.93345

icsd-609153-01-[AlPt3]

-2.93262

-2.93338

icsd-69199-01-[U3Si]

-2.93262

-2.93354

icsd-416747-01-[Al3Zr]

-2.93177

-2.93588

icsd-640726-10-[CuSmP2]

-2.93176

-2.93587

icsd-649037-01-[Ni3Ti]

-2.93168

-2.92748

icsd-643301-01-[Au3Cd]

-2.93164

-2.93588

icsd-104506-01-[Ni3Sn]

-2.93117

-2.92068

icsd-105191-01-[Al3Ti]

-2.93117

-2.93332

icsd-260285-01-[UCl3]

-2.93117

-2.92079

icsd-420250-01-[LiPd2Tl]

-2.93114

-2.93332

icsd-58471-01-[CuZr2]

-2.93023

-2.93282

icsd-652553-10-[AlCr2-MoSi2]

-2.9302

-2.93282

icsd-58607-10-[Au2Ti]

-2.93018

-2.93282

icsd-611176-01-[Fe2P]

-2.91745

-2.92929

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

-2.91326

-2.91453

icsd-5258-01-[FeSi2]

-2.9111

-2.91253

icsd-635642-01-[Hg5Mn2]

-2.89927

-2.92814

icsd-105726-01-[Pd5Ti3]

-2.89895

-2.9004

icsd-155842-10-[Co5Fe11]

-2.89668

-2.90091

icsd-610464-10-[PbClF/Cu2Sb]

-2.89561

-2.88895

icsd-188260-10-[Heusler-AlCu2Mn]

-2.895

-2.89636

icsd-189695-01-[CuHg2Ti]

-2.895

-2.89636

icsd-635208-10-[CoGa3]

-2.89237

-2.86382

icsd-239-10-[Cu3Se2]

-2.8815

-2.88129

icsd-629380-10-[Al3Os2]

-2.88012

-2.88008

icsd-16504-01-[CrSi2]

-2.87998

-2.87782

icsd-409859-10-[La2Sb]

-2.87453

-2.87987

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

-2.86705

-2.86815

icsd-105948-01-[InNi2]

-2.86443

-2.86203

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

-2.86443

-2.86203

icsd-629406-10-[Cu4Ti3]

-2.86409

-2.86694

icsd-59586-01-[Pd5Th3]

-2.86191

-2.86235

icsd-108762-10-[Hg4Pt]

-2.85964

-2.85909

icsd-639148-10-[NiHg4]

-2.85964

-2.85909

icsd-424636-10-[MnGa4]

-2.85964

-2.85909

icsd-103995-01-[Ga3Ti2]

-2.85243

-2.85486

icsd-185626-10-[Al3Ni2]

-2.8484

-2.85929

icsd-639227-10-[Si2U3]

-2.84788

-2.84707

icsd-106786-10-[Hg2Pt]

-2.83947

-2.83615

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

-2.81549

-2.81977

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

-2.81549

-2.81977

icsd-639037-01-[HgIn]

-2.81549

-2.81977

icsd-55492-01-[BaPt]

-2.81153

-2.81028

icsd-16606-01-[Nb3Te4]

-2.81141

-2.80857

icsd-639879-10-[In5In4]

-2.80459

-2.8082

icsd-100654-01-[BiSe]

-2.79823

-2.79731

icsd-42428-01-[Fe3Pt]

-2.79822

-2.7988

icsd-106325-01-[BiIn]

-2.79803

-2.79884

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

-2.79762

-2.79872

icsd-59508-01-[AuCu]

-2.79762

-2.79872

icsd-108707-01-[HgMn]

-2.79761

-2.79872

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

-2.79571

-2.79546

icsd-102712-01-[CoU]

-2.79559

-2.78727

icsd-611618-01-[TiAs]

-2.79478

-2.79524

icsd-618702-01-[ScTe]

-2.79477

-2.79524

icsd-611457-01-[NbAs]

-2.79085

-2.79179

icsd-105636-01-[PbU]

-2.79084

-2.79179

icsd-635060-01-[Fersilicite-FeSi]

-2.7832

-2.77902

icsd-650527-01-[CsCl]

-2.78317

-2.78346

icsd-16606-10-[Nb3Te4]

-2.77853

-2.76504

icsd-168897-01-[LaI]

-2.77551

-2.76774

icsd-626692-01-[Nickeline-NiAs]

-2.77551

-2.76774

icsd-629406-01-[Cu4Ti3]

-2.77395

-2.77036

icsd-659829-01-[Al2Li3]

-2.77073

-2.77879

icsd-659856-01-[LiPt]

-2.77072

-2.77179

icsd-644708-01-[WC]

-2.77072

-2.77179

icsd-103995-10-[Ga3Ti2]

-2.76141

-2.75922

icsd-161109-01-[CoSn]

-2.75607

-2.76185

icsd-639879-01-[In5In4]

-2.74493

-2.75011

icsd-618295-01-[MoC1-x]

-2.7442

-2.74451

icsd-629380-01-[Al3Os2]

-2.73919

-2.73676

icsd-610464-01-[PbClF/Cu2Sb]

-2.73781

-2.73836

icsd-652553-01-[AlCr2-MoSi2]

-2.73575

-2.73656

icsd-58471-10-[CuZr2]

-2.73574

-2.73655

icsd-58607-01-[Au2Ti]

-2.73567

-2.73655

icsd-185626-01-[Al3Ni2]

-2.73511

-2.73737

icsd-409859-01-[La2Sb]

-2.73308

-2.73305

icsd-105726-10-[Pd5Ti3]

-2.73078

-2.73353

icsd-16504-10-[CrSi2]

-2.72589

-2.72574

icsd-73839-10-[Ni3S2]

-2.72255

-2.72016

icsd-104506-10-[Ni3Sn]

-2.71837

-2.71624

icsd-260285-10-[UCl3]

-2.71834

-2.71644

icsd-246555-01-[Co2Nd]

-2.71775

-2.71774

icsd-155842-01-[Co5Fe11]

-2.71628

-2.71908

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

-2.71174

-2.711

icsd-103775-01-[NaTl]

-2.71101

-2.71084

icsd-240119-01-[AlLi]

-2.71101

-2.71072

icsd-649037-10-[Ni3Ti]

-2.70838

-2.70479

icsd-59586-10-[Pd5Th3]

-2.70538

-2.70676

icsd-42472-01-[CoO]

-2.70231

-2.70138

icsd-181788-01-[NaCl]

-2.70231

-2.70109

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

-2.70127

-2.70202

icsd-611176-10-[Fe2P]

-2.70046

-2.70335

icsd-643301-10-[Au3Cd]

-2.70008

-2.69807

icsd-416747-10-[Al3Zr]

-2.70007

-2.69807

icsd-640726-01-[CuSmP2]

-2.70007

-2.69807

icsd-105191-10-[Al3Ti]

-2.69998

-2.69944

icsd-420250-10-[LiPd2Tl]

-2.69998

-2.69944

icsd-648572-10-[CuInPt2]

-2.69864

-2.69758

icsd-181127-01-[Auricupride-AuCu3]

-2.69863

-2.69758

icsd-99787-01-[Fe3Pt]

-2.69862

-2.69756

icsd-609153-10-[AlPt3]

-2.69862

-2.6977

icsd-69199-10-[U3Si]

-2.69859

-2.69772

icsd-659829-10-[Al2Li3]

-2.69241

-2.6927

icsd-239-01-[Cu3Se2]

-2.68996

-2.68939

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

-2.68975

-2.6899

icsd-105948-10-[InNi2]

-2.68975

-2.6899

icsd-189695-10-[CuHg2Ti]

-2.68024

-2.68582

icsd-188260-01-[Heusler-AlCu2Mn]

-2.68024

-2.68582

icsd-73839-01-[Ni3S2]

-2.67451

-2.6916

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

-2.67351

-2.67447

icsd-107998-01-[MoNi4]

-2.67263

-2.67115

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

-2.66306

-2.66276

icsd-635642-10-[Hg5Mn2]

-2.65803

-2.60861

icsd-30446-10-[Fe2B]

-2.65447

-2.65396

icsd-105521-01-[Al5W]

-2.65233

-2.65223

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

-2.6516

-2.65171

icsd-639227-01-[Si2U3]

-2.64945

-2.64844

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

-2.64026

-2.64092

icsd-150584-01-[Fe13Ge3]

-2.63338

-2.64049

icsd-169457-01-[ZrH2]

-2.61976

-2.61991

icsd-248490-01-[Pt2Si]

-2.61975

-2.61994

icsd-638227-01-[Fluorite-CaF2]

-2.61975

-2.61956

icsd-42773-01-[IrGe4]

-2.60745

-2.60952

icsd-106786-01-[Hg2Pt]

-2.59905

-2.59905

icsd-246555-10-[Co2Nd]

-2.59742

-2.5969

icsd-167735-01-[Ru2B3]

-2.59113

-2.59129

icsd-97006-01-[InMg2]

-2.56847

-2.56855

icsd-648748-01-[Pd4Se]

-2.54732

-2.54866

icsd-5258-10-[FeSi2]

-2.54179

-2.54008

icsd-58745-10-[Fe6Ge6Mg]

-2.4847

-2.47444

icsd-635208-01-[CoGa3]

-2.46945

-2.46777

icsd-424636-01-[MnGa4]

-2.43276

-2.4326

icsd-108762-01-[Hg4Pt]

-2.43276

-2.4326

icsd-639148-01-[NiHg4]

-2.43276

-2.4326

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.079

7.069

7.069

7.069

90.0

90.0

90.0

DFT

22.612

7.126

7.126

7.126

90.0

90.0

90.0

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

1

2

3

4

5

6

58.8

46.1

46.1

0.0

0.0

0.0

46.1

58.8

46.1

0.0

0.0

0.0

46.1

46.1

58.8

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 (InNi2(B82)(x=0.33))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.416

5.375

5.375

5.611

90.0

90.0

127.55

DFT

20.776

4.907

4.907

5.979

90.0

90.0

120.0

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

1

2

3

4

5

6

86.9

44.6

47.4

0.0

0.0

-5.3

44.6

88.4

51.9

0.0

0.0

6.4

47.4

51.9

125.8

0.0

0.0

2.9

0.0

0.0

0.0

33.6

6.8

0.0

0.0

0.0

0.0

6.8

23.1

0.0

-5.3

6.4

2.9

0.0

0.0

24.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.299

3.301

3.301

4.518

90.0

90.0

108.85

DFT

22.805

3.391

3.391

4.58

90.0

90.0

120.0

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

1

2

3

4

5

6

61.8

47.6

52.9

0.0

0.0

5.1

47.6

66.1

56.1

0.0

0.0

1.3

52.9

56.1

104.4

0.0

0.0

4.8

0.0

0.0

0.0

11.3

0.3

0.0

0.0

0.0

0.0

0.3

11.1

0.0

5.1

1.3

4.8

0.0

0.0

3.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.046

6.763

6.763

4.164

90.0

90.0

90.0

DFT

18.995

6.686

6.686

4.249

90.0

90.0

90.0

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

1

2

3

4

5

6

93.9

57.2

72.1

0.0

0.0

-5.9

57.2

93.9

72.1

0.0

0.0

5.9

72.1

72.1

87.5

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

-5.9

5.9

0.0

0.0

0.0

20.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.354

4.677

4.677

9.274

90.0

90.0

90.0

DFT

25.323

4.781

4.781

8.861

90.0

90.0

90.0

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

1

2

3

4

5

6

55.0

51.9

53.2

0.0

0.0

0.0

51.9

55.0

53.2

0.0

0.0

0.0

53.2

53.2

84.9

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

9.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.699

3.514

3.514

3.514

90.0

90.0

90.0

DFT

22.609

3.563

3.563

3.563

90.0

90.0

90.0

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

1

2

3

4

5

6

44.1

46.0

46.0

0.0

0.0

0.0

46.0

44.1

46.0

0.0

0.0

0.0

46.0

46.0

44.1

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

15.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.766

4.292

4.292

4.292

90.0

90.0

90.0

DFT

19.375

4.263

4.263

4.263

90.0

90.0

90.0

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

1

2

3

4

5

6

76.8

63.4

63.4

0.0

0.0

0.0

63.4

76.8

63.4

0.0

0.0

0.0

63.4

63.4

76.8

0.0

0.0

0.0

0.0

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.956

4.201

4.201

7.123

90.0

90.0

90.0

DFT

21.093

4.253

4.253

6.996

90.0

90.0

90.0

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

1

2

3

4

5

6

60.6

36.3

55.6

0.0

0.0

0.0

36.3

60.6

55.6

0.0

0.0

0.0

55.6

55.6

108.6

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

32.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.562

4.706

4.706

18.465

90.0

90.0

90.0

DFT

25.392

4.738

4.738

18.095

90.0

90.0

90.0

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

1

2

3

4

5

6

42.4

44.0

42.5

0.0

0.0

0.0

44.0

42.4

42.5

0.0

0.0

0.0

42.5

42.5

48.5

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

6.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.313

5.713

5.713

5.713

90.0

90.0

90.0

DFT

22.843

5.675

5.675

5.675

90.0

90.0

90.0

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

1

2

3

4

5

6

32.1

44.4

44.4

0.0

0.0

0.0

44.4

32.1

44.4

0.0

0.0

0.0

44.4

44.4

32.2

0.0

0.0

0.0

0.0

0.0

0.0

-111319.6

0.0

0.0

0.0

0.0

0.0

0.0

-111319.0

0.0

0.0

0.0

0.0

0.0

0.0

-111319.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.943

9.585

6.95

3.294

90.0

90.0

90.0

DFT

22.776

8.068

8.068

3.499

90.0

90.0

90.0

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

1

2

3

4

5

6

107.8

53.4

56.6

0.0

0.0

0.0

53.4

94.1

51.3

0.0

0.0

0.0

56.6

51.3

87.2

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

17.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.426

6.088

6.088

4.842

90.0

90.0

120.0

DFT

19.359

6.064

6.064

4.863

90.0

90.0

120.0

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

1

2

3

4

5

6

109.2

70.6

58.8

0.0

0.0

0.0

70.6

109.2

58.8

0.0

0.0

0.0

58.8

58.8

99.2

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

19.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.443

8.114

8.114

3.858

90.0

90.0

120.0

DFT

24.55

7.767

7.767

4.229

90.0

90.0

120.0

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

1

2

3

4

5

6

57.4

36.5

49.0

0.0

0.0

0.0

36.5

57.4

49.0

0.0

0.0

0.0

49.0

49.0

65.5

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

10.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.846

4.437

4.437

7.573

90.0

90.0

90.0

DFT

25.055

4.361

4.361

7.903

90.0

90.0

90.0

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

1

2

3

4

5

6

55.6

52.2

65.5

0.0

0.0

0.0

52.2

55.6

65.5

0.0

0.0

0.0

65.5

65.5

98.1

0.0

0.0

0.0

0.0

0.0

0.0

12.0

0.0

0.0

0.0

0.0

0.0

0.0

12.0

0.0

0.0

0.0

0.0

0.0

0.0

17.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.886

6.374

10.74

6.758

59.55

86.74

88.84

DFT

25.407

6.574

11.372

5.437

90.0

90.0

90.0

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

1

2

3

4

5

6

56.5

43.9

31.3

-2.1

-2.6

3.0

43.9

55.1

37.6

0.5

1.1

-3.1

31.3

37.6

77.9

3.1

-3.3

-0.2

-2.1

0.5

3.1

9.8

-0.4

0.3

-2.6

1.1

-3.3

-0.4

9.2

-4.2

3.0

-3.1

-0.2

0.3

-4.2

10.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.516

6.879

6.879

9.961

90.0

90.0

120.0

DFT

25.424

6.604

6.604

10.771

90.0

90.0

120.0

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

1

2

3

4

5

6

57.9

44.0

43.5

0.0

-0.7

0.0

44.0

57.9

43.5

0.0

0.7

0.0

43.5

43.5

48.2

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.7

-0.7

0.7

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.7

0.0

7.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.601

8.259

8.259

3.139

90.0

90.0

120.0

DFT

20.518

8.209

8.209

3.164

90.0

90.0

120.0

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

1

2

3

4

5

6

94.8

83.7

64.2

0.0

0.0

0.0

83.7

94.8

64.2

0.0

0.0

0.0

64.2

64.2

98.3

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.046

9.067

9.067

3.169

90.0

90.0

90.0

DFT

25.825

7.919

7.919

4.119

90.0

90.0

90.0

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

1

2

3

4

5

6

64.3

33.8

34.9

0.0

0.0

6.4

33.8

64.3

34.9

0.0

0.0

-6.4

34.9

34.9

55.1

0.0

0.0

0.0

0.0

0.0

0.0

-1.6

0.0

0.0

0.0

0.0

0.0

0.0

-1.6

0.0

6.4

-6.4

0.0

0.0

0.0

13.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.95

5.621

5.621

9.186

90.0

90.0

120.0

DFT

21.045

5.691

5.691

9.005

90.0

90.0

120.0

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

1

2

3

4

5

6

79.3

58.6

70.2

0.0

0.0

0.0

58.6

79.3

70.2

0.0

0.0

0.0

70.2

70.2

113.2

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

10.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.808

5.526

5.526

8.444

90.0

90.0

120.0

DFT

24.609

5.575

5.575

8.228

90.0

90.0

120.0

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

1

2

3

4

5

6

53.1

45.8

43.8

0.0

0.0

0.0

45.8

53.1

43.8

0.0

0.0

0.0

43.8

43.8

70.0

0.0

0.0

0.0

0.0

0.0

0.0

-0.3

0.0

0.0

0.0

0.0

0.0

0.0

-0.2

0.0

0.0

0.0

0.0

0.0

0.0

3.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.914

7.457

7.457

7.457

90.0

90.0

90.0

DFT

25.376

7.405

7.405

7.405

90.0

90.0

90.0

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

1

2

3

4

5

6

39.0

61.1

61.1

0.0

0.0

0.0

61.1

39.0

61.1

0.0

0.0

0.0

61.1

61.1

39.0

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

3.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.289

4.996

4.996

6.743

90.0

90.0

120.0

DFT

24.539

5.122

5.122

6.481

90.0

90.0

120.0

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

1

2

3

4

5

6

73.1

59.0

53.5

0.0

0.0

0.0

59.0

73.1

53.5

0.0

0.0

0.0

53.5

53.5

69.2

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

7.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.585

4.678

4.678

4.678

90.0

90.0

90.0

DFT

25.393

4.666

4.666

4.666

90.0

90.0

90.0

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

1

2

3

4

5

6

39.0

41.7

41.7

0.0

0.0

0.0

41.7

39.0

41.7

0.0

0.0

0.0

41.7

41.7

39.0

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.252

3.312

3.312

9.37

90.0

90.0

120.0

DFT

22.704

3.38

3.38

9.179

90.0

90.0

120.0

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

1

2

3

4

5

6

68.3

62.3

73.3

0.0

0.0

0.0

62.3

68.3

73.3

0.0

0.0

0.0

73.3

73.3

123.1

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

3.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.586

4.291

4.291

8.508

90.0

90.0

90.0

DFT

19.4

4.278

4.278

8.479

90.0

90.0

90.0

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

1

2

3

4

5

6

77.3

46.3

60.3

0.0

0.0

0.0

46.3

77.3

60.3

0.0

0.0

0.0

60.3

60.3

78.7

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

21.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.45

7.576

7.576

4.26

90.0

90.0

90.0

DFT

24.038

7.663

7.663

4.093

90.0

90.0

90.0

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

1

2

3

4

5

6

-18726.7

18822.6

37.0

0.0

0.0

0.0

18822.6

-18726.6

37.0

0.0

0.0

0.0

37.0

37.0

54.4

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

2.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.345

9.386

6.18

7.0

90.0

90.0

116.25

DFT

27.164

6.851

6.851

8.018

90.0

90.0

120.0

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

1

2

3

4

5

6

50.0

15.5

39.3

0.0

0.0

-6.2

15.5

16.4

21.9

0.0

0.0

-3.4

39.3

21.9

65.6

0.0

0.0

-5.9

0.0

0.0

0.0

6.0

-3.7

0.0

0.0

0.0

0.0

-3.7

10.4

0.0

-6.2

-3.4

-5.9

0.0

0.0

5.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.708

5.272

5.272

7.744

90.0

90.0

120.0

DFT

20.468

5.21

5.21

7.835

90.0

90.0

120.0

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

1

2

3

4

5

6

98.0

60.2

56.3

0.0

0.0

0.0

60.2

98.0

56.3

0.0

0.0

0.0

56.3

56.3

86.4

0.0

0.0

0.0

0.0

0.0

0.0

1.9

0.0

0.0

0.0

0.0

0.0

0.0

1.9

0.0

0.0

0.0

0.0

0.0

0.0

18.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.183

7.185

7.185

7.185

90.0

90.0

90.0

DFT

22.884

7.154

7.154

7.154

90.0

90.0

90.0

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

1

2

3

4

5

6

44.2

72.5

72.5

0.0

0.0

0.0

72.5

44.2

72.5

0.0

0.0

0.0

72.5

72.5

44.2

0.0

0.0

0.0

0.0

0.0

0.0

-4.6

0.0

0.0

0.0

0.0

0.0

0.0

-4.6

0.0

0.0

0.0

0.0

0.0

0.0

-4.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.579

6.078

6.078

9.79

90.0

90.0

120.0

DFT

19.36

6.045

6.045

9.788

90.0

90.0

120.0

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

1

2

3

4

5

6

96.7

66.4

56.0

0.0

0.0

0.0

66.4

96.7

56.0

0.0

0.0

0.0

56.0

56.0

91.7

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

15.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.676

4.279

4.279

17.194

90.0

90.0

90.0

DFT

19.405

4.264

4.264

17.074

90.0

90.0

90.0

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

1

2

3

4

5

6

76.3

55.4

56.5

0.0

0.0

0.0

55.4

76.3

56.5

0.0

0.0

0.0

56.5

56.5

75.9

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

22.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.558

3.285

3.285

4.181

90.0

90.0

90.0

DFT

22.333

3.237

3.237

4.264

90.0

90.0

90.0

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

1

2

3

4

5

6

72.9

56.9

51.8

0.0

0.0

0.0

56.9

72.9

51.8

0.0

0.0

0.0

51.8

51.8

66.9

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.412

6.887

6.887

6.887

90.0

90.0

90.0

DFT

19.527

6.786

6.786

6.786

90.0

90.0

90.0

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

1

2

3

4

5

6

61.7

62.5

62.5

0.0

0.0

0.0

62.5

61.7

62.5

0.0

0.0

0.0

62.5

62.5

61.7

0.0

0.0

0.0

0.0

0.0

0.0

27.6

0.0

0.0

0.0

0.0

0.0

0.0

27.6

0.0

0.0

0.0

0.0

0.0

0.0

27.6