gtinv-722 (Ag-In-2022-06-12)

Energy distribution

../../../../_images/distribution25.png

Convex hull (formation energy)

../../../../_images/convex25.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Ag

0.1667

-0.0458

icsd-105521-01-[Al5W]

0.25

-0.0524

icsd-104506-10-[Ni3Sn]

0.25

-0.0524

icsd-260285-10-[UCl3]

0.6667

-0.0466

icsd-30446-01-[Fe2B]

1.0

0.0

In

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-sep25.png

Prototype structure energy

../../../../_images/icsd-pred25.png

Phonon density of states

../../../../_images/dos25.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-105521-01-[Al5W]

-2.54076

-2.54023

icsd-107998-01-[MoNi4]

-2.53678

-2.53583

icsd-104506-10-[Ni3Sn]

-2.53067

-2.5348

icsd-260285-10-[UCl3]

-2.53065

-2.53513

icsd-420250-10-[LiPd2Tl]

-2.53037

-2.53084

icsd-105191-10-[Al3Ti]

-2.53037

-2.53084

icsd-640726-01-[CuSmP2]

-2.52929

-2.52903

icsd-416747-10-[Al3Zr]

-2.52929

-2.52903

icsd-643301-10-[Au3Cd]

-2.52928

-2.529

icsd-649037-10-[Ni3Ti]

-2.52784

-2.53107

icsd-609153-10-[AlPt3]

-2.52655

-2.52554

icsd-648572-10-[CuInPt2]

-2.52655

-2.52559

icsd-181127-01-[Auricupride-AuCu3]

-2.52654

-2.52559

icsd-99787-01-[Fe3Pt]

-2.52653

-2.52558

icsd-69199-10-[U3Si]

-2.52649

-2.52528

icsd-150584-01-[Fe13Ge3]

-2.51437

-2.51299

icsd-189695-10-[CuHg2Ti]

-2.50484

-2.51534

icsd-188260-01-[Heusler-AlCu2Mn]

-2.50484

-2.51534

icsd-652553-01-[AlCr2-MoSi2]

-2.49552

-2.49616

icsd-58607-01-[Au2Ti]

-2.49551

-2.49616

icsd-58471-10-[CuZr2]

-2.4955

-2.49616

icsd-155842-01-[Co5Fe11]

-2.49413

-2.49489

icsd-97006-01-[InMg2]

-2.4918

-2.49034

icsd-611176-10-[Fe2P]

-2.48856

-2.48742

icsd-16504-10-[CrSi2]

-2.48584

-2.4783

icsd-105726-10-[Pd5Ti3]

-2.47743

-2.48141

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

-2.47458

-2.48087

icsd-105948-10-[InNi2]

-2.47458

-2.48087

icsd-42773-01-[IrGe4]

-2.47112

-2.46701

icsd-629380-01-[Al3Os2]

-2.46778

-2.47084

icsd-103995-10-[Ga3Ti2]

-2.46635

-2.46257

icsd-409859-01-[La2Sb]

-2.46565

-2.46697

icsd-610464-01-[PbClF/Cu2Sb]

-2.46534

-2.46379

icsd-167735-01-[Ru2B3]

-2.4586

-2.4597

icsd-246555-01-[Co2Nd]

-2.45179

-2.45063

icsd-16606-10-[Nb3Te4]

-2.44948

-2.46333

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

-2.44338

-2.44307

icsd-30446-01-[Fe2B]

-2.44194

-2.44338

icsd-629406-01-[Cu4Ti3]

-2.43821

-2.42704

icsd-638227-10-[Fluorite-CaF2]

-2.43471

-2.43824

icsd-248490-10-[Pt2Si]

-2.4347

-2.43886

icsd-169457-10-[ZrH2]

-2.43468

-2.4388

icsd-659829-10-[Al2Li3]

-2.42882

-2.42901

icsd-161109-01-[CoSn]

-2.4283

-2.44202

icsd-59586-10-[Pd5Th3]

-2.42825

-2.42899

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

-2.42647

-2.42546

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

-2.42483

-2.41973

icsd-108707-01-[HgMn]

-2.42483

-2.41973

icsd-59508-01-[AuCu]

-2.42483

-2.41973

icsd-42428-01-[Fe3Pt]

-2.42422

-2.41973

icsd-102712-01-[CoU]

-2.42389

-2.42203

icsd-106325-01-[BiIn]

-2.42383

-2.41959

icsd-55492-01-[BaPt]

-2.42125

-2.41818

icsd-105636-01-[PbU]

-2.42077

-2.41973

icsd-611457-01-[NbAs]

-2.42077

-2.41973

icsd-58745-10-[Fe6Ge6Mg]

-2.4206

-2.41818

icsd-639037-01-[HgIn]

-2.41944

-2.41804

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

-2.41944

-2.41804

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

-2.41944

-2.41804

icsd-659856-01-[LiPt]

-2.41888

-2.41961

icsd-644708-01-[WC]

-2.41888

-2.41961

icsd-635060-01-[Fersilicite-FeSi]

-2.4188

-2.42526

icsd-611618-01-[TiAs]

-2.41782

-2.41876

icsd-618702-01-[ScTe]

-2.41781

-2.41876

icsd-168897-01-[LaI]

-2.41549

-2.41886

icsd-626692-01-[Nickeline-NiAs]

-2.41549

-2.41886

icsd-5258-01-[FeSi2]

-2.41477

-2.41597

icsd-635642-10-[Hg5Mn2]

-2.41419

-2.4094

icsd-185626-10-[Al3Ni2]

-2.41322

-2.41061

icsd-100654-01-[BiSe]

-2.40923

-2.40755

icsd-629380-10-[Al3Os2]

-2.40423

-2.40521

icsd-650527-01-[CsCl]

-2.4042

-2.40106

icsd-629406-10-[Cu4Ti3]

-2.4017

-2.40065

icsd-105726-01-[Pd5Ti3]

-2.39902

-2.39704

icsd-239-10-[Cu3Se2]

-2.39592

-2.39598

icsd-639879-01-[In5In4]

-2.39008

-2.3889

icsd-58471-01-[CuZr2]

-2.38854

-2.38824

icsd-652553-10-[AlCr2-MoSi2]

-2.38851

-2.38824

icsd-58607-10-[Au2Ti]

-2.3885

-2.38824

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

-2.38775

-2.38119

icsd-648748-01-[Pd4Se]

-2.38576

-2.38641

icsd-59586-01-[Pd5Th3]

-2.38051

-2.38088

icsd-185626-01-[Al3Ni2]

-2.37987

-2.3994

icsd-103995-01-[Ga3Ti2]

-2.37675

-2.38344

icsd-618295-01-[MoC1-x]

-2.37662

-2.38048

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

-2.37646

-2.37677

icsd-639879-10-[In5In4]

-2.37241

-2.37991

icsd-610464-10-[PbClF/Cu2Sb]

-2.37174

-2.37503

icsd-239-01-[Cu3Se2]

-2.37073

-2.37491

icsd-16606-01-[Nb3Te4]

-2.36882

-2.36611

icsd-42773-10-[IrGe4]

-2.36682

-2.35665

icsd-635642-01-[Hg5Mn2]

-2.36627

-2.3511

icsd-73839-01-[Ni3S2]

-2.36339

-2.36547

icsd-639227-01-[Si2U3]

-2.36012

-2.36132

icsd-409859-10-[La2Sb]

-2.35993

-2.3604

icsd-648748-10-[Pd4Se]

-2.35611

-2.35878

icsd-16504-01-[CrSi2]

-2.35465

-2.35974

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

-2.35155

-2.35041

icsd-155842-10-[Co5Fe11]

-2.35073

-2.35287

icsd-103775-01-[NaTl]

-2.3498

-2.34763

icsd-240119-01-[AlLi]

-2.3498

-2.34731

icsd-611176-01-[Fe2P]

-2.34777

-2.35006

icsd-97006-10-[InMg2]

-2.3433

-2.34732

icsd-105948-01-[InNi2]

-2.34306

-2.34119

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

-2.34305

-2.34119

icsd-104506-01-[Ni3Sn]

-2.34266

-2.32847

icsd-260285-01-[UCl3]

-2.34266

-2.32777

icsd-106786-10-[Hg2Pt]

-2.33959

-2.33103

icsd-649037-01-[Ni3Ti]

-2.33809

-2.33374

icsd-659829-01-[Al2Li3]

-2.33605

-2.32625

icsd-107998-10-[MoNi4]

-2.33306

-2.33372

icsd-69199-01-[U3Si]

-2.33268

-2.33642

icsd-609153-01-[AlPt3]

-2.33268

-2.33644

icsd-648572-01-[CuInPt2]

-2.33267

-2.33623

icsd-99787-10-[Fe3Pt]

-2.33267

-2.33623

icsd-181127-10-[Auricupride-AuCu3]

-2.33267

-2.33623

icsd-416747-01-[Al3Zr]

-2.3313

-2.33794

icsd-640726-10-[CuSmP2]

-2.33128

-2.33794

icsd-643301-01-[Au3Cd]

-2.33125

-2.33794

icsd-420250-01-[LiPd2Tl]

-2.33125

-2.33759

icsd-105191-01-[Al3Ti]

-2.33124

-2.33759

icsd-105521-10-[Al5W]

-2.32361

-2.31886

icsd-635208-10-[CoGa3]

-2.31648

-2.30577

icsd-248490-01-[Pt2Si]

-2.31318

-2.3133

icsd-638227-01-[Fluorite-CaF2]

-2.3131

-2.31346

icsd-169457-01-[ZrH2]

-2.31308

-2.31328

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

-2.31163

-2.31155

icsd-106786-01-[Hg2Pt]

-2.31042

-2.32037

icsd-42472-01-[CoO]

-2.31004

-2.30777

icsd-181788-01-[NaCl]

-2.31001

-2.30739

icsd-150584-10-[Fe13Ge3]

-2.30864

-2.31102

icsd-189695-01-[CuHg2Ti]

-2.30771

-2.30922

icsd-188260-10-[Heusler-AlCu2Mn]

-2.3077

-2.30922

icsd-30446-10-[Fe2B]

-2.3016

-2.30076

icsd-5258-10-[FeSi2]

-2.30051

-2.29968

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

-2.29312

-2.29435

icsd-635208-01-[CoGa3]

-2.28833

-2.28963

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

-2.28498

-2.28491

icsd-167735-10-[Ru2B3]

-2.28494

-2.27669

icsd-73839-10-[Ni3S2]

-2.26147

-2.23336

icsd-424636-10-[MnGa4]

-2.25819

-2.2583

icsd-639148-10-[NiHg4]

-2.25818

-2.2583

icsd-108762-10-[Hg4Pt]

-2.25818

-2.2583

icsd-58745-01-[Fe6Ge6Mg]

-2.23286

-2.2135

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

-2.16088

-2.1604

icsd-108762-01-[Hg4Pt]

-2.14586

-2.14572

icsd-639148-01-[NiHg4]

-2.14586

-2.14572

icsd-424636-01-[MnGa4]

-2.14586

-2.14572

icsd-246555-10-[Co2Nd]

-2.0923

-2.08963

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.363

6.992

6.992

6.992

90.0

90.0

90.0

DFT

21.575

7.015

7.015

7.015

90.0

90.0

90.0

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

1

2

3

4

5

6

41.4

31.7

31.8

0.0

0.0

0.0

31.7

41.4

31.8

0.0

0.0

0.0

31.8

31.8

41.4

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.493

5.136

4.759

5.676

90.0

90.0

117.6

DFT

19.691

4.826

4.826

5.858

90.0

90.0

120.0

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

1

2

3

4

5

6

59.7

-12606.6

54.3

0.0

0.0

-0.9

-12606.6

-23093.2

9912.1

0.0

0.0

-774.0

54.3

9912.1

96.6

0.0

0.0

-5.0

0.0

0.0

0.0

18.5

-5.2

0.0

0.0

0.0

0.0

-5.2

11.3

0.0

-0.9

-774.0

-5.0

0.0

0.0

17.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.065

3.234

3.234

4.652

90.0

90.0

120.0

DFT

21.358

3.258

3.258

4.646

90.0

90.0

120.0

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

1

2

3

4

5

6

72.6

52.4

60.2

0.0

0.0

0.0

52.4

72.6

60.2

0.0

0.0

0.0

60.2

60.2

114.3

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

10.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.733

6.681

6.681

4.196

90.0

90.0

90.0

DFT

18.672

6.667

6.667

4.201

90.0

90.0

90.0

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

1

2

3

4

5

6

86.4

50.8

58.5

0.0

0.0

-10.4

50.8

86.4

58.5

0.0

0.0

10.4

58.5

58.5

80.6

0.0

0.0

0.0

0.0

0.0

0.0

35.2

0.0

0.0

0.0

0.0

0.0

0.0

35.2

0.0

-10.4

10.4

0.0

0.0

0.0

26.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.672

4.556

4.556

9.509

90.0

90.0

90.0

DFT

24.397

4.62

4.62

9.143

90.0

90.0

90.0

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

1

2

3

4

5

6

35.0

37.2

28.2

0.0

0.0

0.0

37.2

35.0

28.2

0.0

0.0

0.0

28.2

28.2

43.5

0.0

0.0

0.0

0.0

0.0

0.0

-1.8

0.0

0.0

0.0

0.0

0.0

0.0

-1.8

0.0

0.0

0.0

0.0

0.0

0.0

3.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.9

3.471

3.471

3.471

90.0

90.0

90.0

DFT

21.612

3.509

3.509

3.509

90.0

90.0

90.0

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

1

2

3

4

5

6

13.7

39.5

39.5

0.0

0.0

0.0

39.5

13.7

39.5

0.0

0.0

0.0

39.5

39.5

13.7

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

19.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.977

4.234

4.234

4.234

90.0

90.0

90.0

DFT

18.913

4.229

4.229

4.229

90.0

90.0

90.0

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

1

2

3

4

5

6

80.8

58.8

58.8

0.0

0.0

0.0

58.8

80.8

58.8

0.0

0.0

0.0

58.8

58.8

80.8

0.0

0.0

0.0

0.0

0.0

0.0

33.9

0.0

0.0

0.0

0.0

0.0

0.0

33.9

0.0

0.0

0.0

0.0

0.0

0.0

33.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.565

4.196

4.196

7.008

90.0

90.0

90.0

DFT

20.755

4.173

4.173

7.153

90.0

90.0

90.0

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

1

2

3

4

5

6

73.5

53.8

45.1

0.0

0.0

0.0

53.8

73.5

45.1

0.0

0.0

0.0

45.1

45.1

77.6

0.0

0.0

0.0

0.0

0.0

0.0

-14.2

0.0

0.0

0.0

0.0

0.0

0.0

-14.2

0.0

0.0

0.0

0.0

0.0

0.0

34.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.74

4.578

4.578

18.89

90.0

90.0

90.0

DFT

24.413

4.596

4.596

18.494

90.0

90.0

90.0

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

1

2

3

4

5

6

30.4

32.9

24.8

0.0

0.0

0.0

32.9

30.4

24.8

0.0

0.0

0.0

24.8

24.8

33.5

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

2.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.627

5.572

5.572

5.572

90.0

90.0

90.0

DFT

21.488

5.56

5.56

5.56

90.0

90.0

90.0

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

1

2

3

4

5

6

16.9

51.3

51.3

0.0

0.0

0.0

51.3

16.9

51.3

0.0

0.0

0.0

51.3

51.3

17.0

0.0

0.0

0.0

0.0

0.0

0.0

-125744.2

0.0

0.0

0.0

0.0

0.0

0.0

-125744.2

0.0

0.0

0.0

0.0

0.0

0.0

-125744.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.5

7.28

9.408

3.139

90.0

90.0

90.0

DFT

21.684

7.587

7.587

3.767

90.0

90.0

90.0

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

1

2

3

4

5

6

84.9

47.7

45.6

0.0

0.0

0.0

47.7

72.9

44.5

0.0

0.0

0.0

45.6

44.5

75.3

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

14.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.159

6.028

6.028

4.871

90.0

90.0

120.0

DFT

18.913

6.003

6.003

4.849

90.0

90.0

120.0

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

1

2

3

4

5

6

87.4

51.8

44.1

0.0

0.0

0.0

51.8

87.4

44.1

0.0

0.0

0.0

44.1

44.1

108.4

0.0

0.0

0.0

0.0

0.0

0.0

21.0

0.0

0.0

0.0

0.0

0.0

0.0

21.0

0.0

0.0

0.0

0.0

0.0

0.0

17.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.237

3.224

14.869

9.342

76.98

90.0

90.0

DFT

23.855

3.242

13.604

9.737

90.0

90.0

90.0

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

1

2

3

4

5

6

59.5

38.4

37.6

-0.2

0.0

0.0

38.4

55.0

43.4

-1.2

0.0

0.0

37.6

43.4

55.6

-1.3

0.0

0.0

-0.2

-1.2

-1.3

7.9

0.0

0.0

0.0

0.0

0.0

0.0

6.1

-1.2

0.0

0.0

0.0

0.0

-1.2

4.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.133

4.386

4.386

7.528

90.0

90.0

90.0

DFT

24.118

4.357

4.357

7.622

90.0

90.0

90.0

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

1

2

3

4

5

6

42.4

41.5

37.0

0.0

0.0

0.0

41.5

42.4

37.0

0.0

0.0

0.0

37.0

37.0

80.4

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

1.1

0.0

0.0

0.0

0.0

0.0

0.0

10.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.589

6.531

11.312

5.325

90.0

90.0

90.0

DFT

24.707

6.471

11.259

5.426

90.0

90.0

90.0

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

1

2

3

4

5

6

33.4

33.0

34.2

0.0

0.0

0.0

33.0

33.4

34.2

0.0

0.0

0.0

34.2

34.2

42.1

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

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.933

6.448

6.448

9.911

90.0

90.0

104.54

DFT

24.55

6.525

6.525

10.653

90.0

90.0

120.0

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

1

2

3

4

5

6

39.2

30.9

34.2

0.0

0.0

-0.3

30.9

38.4

34.3

0.0

0.0

-1.3

34.2

34.3

43.8

0.0

0.0

0.3

0.0

0.0

0.0

5.2

-0.4

0.0

0.0

0.0

0.0

-0.4

5.5

0.0

-0.3

-1.3

0.3

0.0

0.0

2.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.841

8.217

8.217

3.054

90.0

90.0

120.0

DFT

19.637

8.188

8.188

3.044

90.0

90.0

120.0

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

1

2

3

4

5

6

84.4

58.5

42.7

0.0

0.0

0.0

58.5

84.4

42.7

0.0

0.0

0.0

42.7

42.7

103.6

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

12.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.467

8.771

9.559

3.16

99.51

100.38

80.71

DFT

25.019

7.462

7.462

4.493

90.0

90.0

90.0

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

1

2

3

4

5

6

57.0

40.7

36.0

2.5

2.4

2.6

40.7

58.5

36.0

0.0

1.4

-3.1

36.0

36.0

63.4

-3.2

-4.7

-3.1

2.5

0.0

-3.2

9.7

-2.2

-0.1

2.4

1.4

-4.7

-2.2

7.0

2.3

2.6

-3.1

-3.1

-0.1

2.3

7.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.835

5.349

5.349

9.607

90.0

90.0

120.0

DFT

20.714

5.646

5.646

9.004

90.0

90.0

120.0

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

1

2

3

4

5

6

89.0

62.4

64.4

0.0

0.0

0.0

62.4

89.0

64.4

0.0

0.0

0.0

64.4

64.4

124.5

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

13.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.091

5.476

5.476

8.348

90.0

90.0

120.0

DFT

23.253

5.394

5.394

8.305

90.0

90.0

120.0

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

1

2

3

4

5

6

57.4

42.9

41.4

0.0

0.0

0.0

42.9

57.4

41.4

0.0

0.0

0.0

41.4

41.4

50.7

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

7.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.642

7.431

7.431

7.431

90.0

90.0

90.0

DFT

24.856

7.354

7.354

7.354

90.0

90.0

90.0

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

1

2

3

4

5

6

43.3

46.8

46.8

0.0

0.0

0.0

46.8

43.3

46.8

0.0

0.0

0.0

46.8

46.8

43.3

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

-0.3

0.0

0.0

0.0

0.0

0.0

0.0

-0.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.6

5.999

4.354

6.065

90.0

90.0

111.28

DFT

24.267

5.018

5.018

6.676

90.0

90.0

120.0

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

1

2

3

4

5

6

52.4

45.4

40.1

0.0

0.0

-8.9

45.4

66.9

42.2

0.0

0.0

2.3

40.1

42.2

65.8

0.0

0.0

-1.0

0.0

0.0

0.0

5.6

-1.7

0.0

0.0

0.0

0.0

-1.7

2.0

0.0

-8.9

2.3

-1.0

0.0

0.0

8.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.532

4.612

4.612

4.612

90.0

90.0

90.0

DFT

24.464

4.608

4.608

4.608

90.0

90.0

90.0

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

1

2

3

4

5

6

34.7

28.9

28.9

0.0

0.0

0.0

28.9

34.7

28.9

0.0

0.0

0.0

28.9

28.9

34.7

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.432

3.244

3.244

9.405

90.0

90.0

120.0

DFT

21.406

3.266

3.266

9.269

90.0

90.0

120.0

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

1

2

3

4

5

6

67.0

48.3

48.4

0.0

0.0

0.0

48.3

67.0

48.4

0.0

0.0

0.0

48.4

48.4

101.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

9.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.072

4.218

4.218

8.576

90.0

90.0

90.0

DFT

18.889

4.21

4.21

8.526

90.0

90.0

90.0

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

1

2

3

4

5

6

76.8

58.5

51.9

0.0

0.0

0.0

58.5

76.8

51.9

0.0

0.0

0.0

51.9

51.9

81.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

36.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.534

9.733

9.217

6.217

90.0

90.0

142.13

DFT

26.547

6.84

6.84

7.862

90.0

90.0

120.0

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

1

2

3

4

5

6

15.4

15.4

16.4

0.0

0.0

4.7

15.4

43.0

12.6

0.0

0.0

0.8

16.4

12.6

47.8

0.0

0.0

-2.7

0.0

0.0

0.0

4.3

-2.0

0.0

0.0

0.0

0.0

-2.0

3.7

0.0

4.7

0.8

-2.7

0.0

0.0

10.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.919

5.173

5.173

7.737

90.0

90.0

120.0

DFT

19.977

5.128

5.128

7.895

90.0

90.0

120.0

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

1

2

3

4

5

6

98.0

53.9

39.5

0.0

0.0

0.0

53.9

98.0

39.5

0.0

0.0

0.0

39.5

39.5

86.9

0.0

0.0

0.0

0.0

0.0

0.0

-19.6

0.0

0.0

0.0

0.0

0.0

0.0

-19.6

0.0

0.0

0.0

0.0

0.0

0.0

22.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.236

7.086

7.086

7.086

90.0

90.0

90.0

DFT

21.963

7.057

7.057

7.057

90.0

90.0

90.0

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

1

2

3

4

5

6

33.3

53.2

53.2

0.0

0.0

0.0

53.2

33.3

53.2

0.0

0.0

0.0

53.2

53.2

33.3

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

10.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.076

6.006

6.006

9.771

90.0

90.0

120.0

DFT

18.891

5.995

5.995

9.711

90.0

90.0

120.0

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

1

2

3

4

5

6

93.1

55.0

43.8

0.0

0.0

0.0

55.0

93.1

43.8

0.0

0.0

0.0

43.8

43.8

110.8

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

19.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.919

4.251

4.251

16.752

90.0

90.0

90.0

DFT

18.887

4.238

4.238

16.828

90.0

90.0

90.0

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

1

2

3

4

5

6

79.3

54.2

55.2

0.0

0.0

0.0

54.2

79.3

55.2

0.0

0.0

0.0

55.2

55.2

69.2

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

32.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.041

3.216

3.216

4.07

90.0

90.0

90.0

DFT

21.233

3.163

3.163

4.244

90.0

90.0

90.0

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

1

2

3

4

5

6

58.2

44.8

33.3

0.0

0.0

0.0

44.8

58.2

33.3

0.0

0.0

0.0

33.3

33.3

41.1

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

14.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.17

6.744

6.744

6.744

90.0

90.0

90.0

DFT

18.945

6.718

6.718

6.718

90.0

90.0

90.0

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

1

2

3

4

5

6

53.6

61.9

61.9

0.0

0.0

0.0

61.9

53.6

61.9

0.0

0.0

0.0

61.9

61.9

53.6

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

38.7