gtinv-257 (Ag-La-2022-06-12)

Energy distribution

../../../../_images/distribution32.png

Convex hull (formation energy)

../../../../_images/convex32.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Ag

0.1667

-0.202

icsd-105521-01-[Al5W]

0.4

-0.2745

icsd-659829-10-[Al2Li3]

0.5

-0.2696

icsd-42428-01-[Fe3Pt]

0.5

-0.2696

icsd-102712-01-[CoU]

0.5

-0.2696

icsd-108707-01-[HgMn]

0.5

-0.2696

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

0.5

-0.2696

icsd-59508-01-[AuCu]

0.5

-0.2696

icsd-106325-01-[BiIn]

0.5

-0.2696

icsd-650527-01-[CsCl]

0.5

-0.2696

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

0.5

-0.2696

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

0.5

-0.2696

icsd-639037-01-[HgIn]

1.0

0.0

La

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-sep32.png

Prototype structure energy

../../../../_images/icsd-pred32.png

Phonon density of states

../../../../_images/dos32.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-10-[InMg2]

-4.09154

-4.09421

icsd-105521-10-[Al5W]

-3.9552

-3.95641

icsd-648748-10-[Pd4Se]

-3.95409

-3.95075

icsd-42773-10-[IrGe4]

-3.93537

-3.94414

icsd-107998-10-[MoNi4]

-3.90819

-3.9086

icsd-167735-10-[Ru2B3]

-3.89594

-3.89487

icsd-150584-10-[Fe13Ge3]

-3.87171

-3.87734

icsd-30446-01-[Fe2B]

-3.83179

-3.83181

icsd-260285-01-[UCl3]

-3.82726

-3.82691

icsd-104506-01-[Ni3Sn]

-3.82726

-3.82689

icsd-58471-01-[CuZr2]

-3.82603

-3.82543

icsd-652553-10-[AlCr2-MoSi2]

-3.826

-3.82543

icsd-58607-10-[Au2Ti]

-3.82599

-3.82544

icsd-420250-01-[LiPd2Tl]

-3.82513

-3.82536

icsd-105191-01-[Al3Ti]

-3.82511

-3.82535

icsd-416747-01-[Al3Zr]

-3.82325

-3.82131

icsd-640726-10-[CuSmP2]

-3.82325

-3.82131

icsd-643301-01-[Au3Cd]

-3.82324

-3.8213

icsd-69199-01-[U3Si]

-3.81776

-3.81853

icsd-181127-10-[Auricupride-AuCu3]

-3.81759

-3.81835

icsd-609153-01-[AlPt3]

-3.81759

-3.81837

icsd-99787-10-[Fe3Pt]

-3.81759

-3.81834

icsd-648572-01-[CuInPt2]

-3.81759

-3.81834

icsd-611176-01-[Fe2P]

-3.81401

-3.81189

icsd-649037-01-[Ni3Ti]

-3.81377

-3.81289

icsd-58745-01-[Fe6Ge6Mg]

-3.8076

-3.79992

icsd-635208-10-[CoGa3]

-3.7893

-3.77982

icsd-105726-01-[Pd5Ti3]

-3.78806

-3.78666

icsd-16504-01-[CrSi2]

-3.78183

-3.78216

icsd-155842-10-[Co5Fe11]

-3.78141

-3.78145

icsd-610464-10-[PbClF/Cu2Sb]

-3.77767

-3.77845

icsd-105948-01-[InNi2]

-3.77479

-3.7753

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

-3.77479

-3.7753

icsd-188260-10-[Heusler-AlCu2Mn]

-3.77098

-3.76391

icsd-189695-01-[CuHg2Ti]

-3.77097

-3.76391

icsd-409859-10-[La2Sb]

-3.76788

-3.76765

icsd-629380-10-[Al3Os2]

-3.76429

-3.76343

icsd-103995-01-[Ga3Ti2]

-3.73638

-3.7345

icsd-635642-01-[Hg5Mn2]

-3.73216

-3.73575

icsd-639227-10-[Si2U3]

-3.72788

-3.72734

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

-3.70086

-3.69938

icsd-59586-01-[Pd5Th3]

-3.69962

-3.69928

icsd-639879-10-[In5In4]

-3.68355

-3.6838

icsd-629406-10-[Cu4Ti3]

-3.66232

-3.66161

icsd-5258-01-[FeSi2]

-3.66015

-3.66055

icsd-16606-01-[Nb3Te4]

-3.65452

-3.65635

icsd-42428-01-[Fe3Pt]

-3.65316

-3.65302

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

-3.65316

-3.65295

icsd-59508-01-[AuCu]

-3.65316

-3.65295

icsd-108707-01-[HgMn]

-3.65316

-3.65295

icsd-106325-01-[BiIn]

-3.65316

-3.65294

icsd-650527-01-[CsCl]

-3.65311

-3.6529

icsd-102712-01-[CoU]

-3.65104

-3.65215

icsd-185626-10-[Al3Ni2]

-3.62891

-3.6283

icsd-106786-10-[Hg2Pt]

-3.61689

-3.61462

icsd-611618-01-[TiAs]

-3.61572

-3.61586

icsd-618702-01-[ScTe]

-3.61569

-3.61586

icsd-638227-10-[Fluorite-CaF2]

-3.61474

-3.61403

icsd-248490-10-[Pt2Si]

-3.61474

-3.61402

icsd-169457-10-[ZrH2]

-3.61474

-3.61399

icsd-424636-10-[MnGa4]

-3.60021

-3.60112

icsd-108762-10-[Hg4Pt]

-3.60021

-3.60112

icsd-639148-10-[NiHg4]

-3.60021

-3.60112

icsd-100654-01-[BiSe]

-3.57705

-3.57712

icsd-659829-01-[Al2Li3]

-3.5712

-3.57345

icsd-240119-01-[AlLi]

-3.56896

-3.56913

icsd-103775-01-[NaTl]

-3.56896

-3.5692

icsd-239-10-[Cu3Se2]

-3.54097

-3.54074

icsd-639879-01-[In5In4]

-3.52341

-3.52334

icsd-105636-01-[PbU]

-3.52338

-3.5231

icsd-611457-01-[NbAs]

-3.52329

-3.5231

icsd-635060-01-[Fersilicite-FeSi]

-3.52237

-3.52198

icsd-644708-01-[WC]

-3.5006

-3.49943

icsd-659856-01-[LiPt]

-3.50058

-3.49943

icsd-55492-01-[BaPt]

-3.49708

-3.49694

icsd-618295-01-[MoC1-x]

-3.48189

-3.48368

icsd-626692-01-[Nickeline-NiAs]

-3.47789

-3.47718

icsd-168897-01-[LaI]

-3.4776

-3.47717

icsd-629380-01-[Al3Os2]

-3.4692

-3.46908

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

-3.45922

-3.45971

icsd-639037-01-[HgIn]

-3.45919

-3.45971

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

-3.45919

-3.45971

icsd-629406-01-[Cu4Ti3]

-3.45568

-3.45519

icsd-181788-01-[NaCl]

-3.44963

-3.44493

icsd-42472-01-[CoO]

-3.44963

-3.44491

icsd-161109-01-[CoSn]

-3.44391

-3.44411

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

-3.43397

-3.43378

icsd-59586-10-[Pd5Th3]

-3.42443

-3.42426

icsd-105726-10-[Pd5Ti3]

-3.42384

-3.42438

icsd-16606-10-[Nb3Te4]

-3.41504

-3.41335

icsd-103995-10-[Ga3Ti2]

-3.41469

-3.41454

icsd-659829-10-[Al2Li3]

-3.39373

-3.39444

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

-3.37221

-3.37244

icsd-58607-01-[Au2Ti]

-3.34617

-3.3457

icsd-652553-01-[AlCr2-MoSi2]

-3.34617

-3.3457

icsd-58471-10-[CuZr2]

-3.34617

-3.34569

icsd-239-01-[Cu3Se2]

-3.34446

-3.34453

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

-3.33838

-3.33952

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

-3.33717

-3.33738

icsd-610464-01-[PbClF/Cu2Sb]

-3.31838

-3.31838

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

-3.31589

-3.31576

icsd-105948-10-[InNi2]

-3.30772

-3.30762

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

-3.30772

-3.30762

icsd-185626-01-[Al3Ni2]

-3.29821

-3.29828

icsd-73839-10-[Ni3S2]

-3.29494

-3.2936

icsd-409859-01-[La2Sb]

-3.2862

-3.28604

icsd-16504-10-[CrSi2]

-3.27848

-3.27826

icsd-246555-01-[Co2Nd]

-3.27815

-3.277

icsd-73839-01-[Ni3S2]

-3.26544

-3.26802

icsd-246555-10-[Co2Nd]

-3.26351

-3.26331

icsd-639227-01-[Si2U3]

-3.24414

-3.2441

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

-3.21054

-3.21085

icsd-30446-10-[Fe2B]

-3.18063

-3.1802

icsd-155842-01-[Co5Fe11]

-3.17852

-3.17933

icsd-104506-10-[Ni3Sn]

-3.16856

-3.16602

icsd-188260-01-[Heusler-AlCu2Mn]

-3.15612

-3.15613

icsd-189695-10-[CuHg2Ti]

-3.15612

-3.15613

icsd-420250-10-[LiPd2Tl]

-3.156

-3.15601

icsd-105191-10-[Al3Ti]

-3.156

-3.15601

icsd-611176-10-[Fe2P]

-3.13912

-3.14145

icsd-649037-10-[Ni3Ti]

-3.08384

-3.08352

icsd-648748-01-[Pd4Se]

-3.07498

-3.07502

icsd-107998-01-[MoNi4]

-3.07395

-3.07389

icsd-640726-01-[CuSmP2]

-3.07008

-3.07042

icsd-416747-10-[Al3Zr]

-3.07003

-3.0704

icsd-643301-10-[Au3Cd]

-3.06983

-3.07037

icsd-42773-01-[IrGe4]

-3.06398

-3.06256

icsd-635642-10-[Hg5Mn2]

-3.04819

-3.04508

icsd-69199-10-[U3Si]

-3.04539

-3.04551

icsd-5258-10-[FeSi2]

-3.03385

-3.03378

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

-3.02306

-3.0227

icsd-106786-01-[Hg2Pt]

-3.02038

-3.0197

icsd-609153-10-[AlPt3]

-2.98409

-2.98432

icsd-648572-10-[CuInPt2]

-2.98409

-2.98421

icsd-181127-01-[Auricupride-AuCu3]

-2.98409

-2.98422

icsd-99787-01-[Fe3Pt]

-2.98409

-2.98419

icsd-150584-01-[Fe13Ge3]

-2.96793

-2.96614

icsd-169457-01-[ZrH2]

-2.965

-2.96474

icsd-248490-01-[Pt2Si]

-2.96493

-2.96472

icsd-638227-01-[Fluorite-CaF2]

-2.96492

-2.9648

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

-2.89008

-2.89012

icsd-105521-01-[Al5W]

-2.88638

-2.88657

icsd-635208-01-[CoGa3]

-2.78437

-2.78421

icsd-167735-01-[Ru2B3]

-2.77802

-2.77736

icsd-58745-10-[Fe6Ge6Mg]

-2.71273

-2.71607

icsd-97006-01-[InMg2]

-2.6501

-2.65024

icsd-108762-01-[Hg4Pt]

-2.18263

-2.18261

icsd-639148-01-[NiHg4]

-2.18263

-2.18261

icsd-424636-01-[MnGa4]

-2.18263

-2.18261

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.079

7.659

7.659

7.659

90.0

90.0

90.0

DFT

27.792

7.633

7.633

7.633

90.0

90.0

90.0

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

1

2

3

4

5

6

67.9

46.3

46.3

0.0

0.0

0.0

46.3

67.9

46.3

0.0

0.0

0.0

46.3

46.3

67.9

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.546

5.733

5.733

6.199

90.0

90.0

131.21

DFT

25.303

5.286

5.286

6.273

90.0

90.0

120.0

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

1

2

3

4

5

6

97.7

58.3

51.7

0.0

0.0

1.2

58.3

90.3

59.6

0.0

0.0

-5.5

51.7

59.6

77.6

0.0

0.0

4.6

0.0

0.0

0.0

17.0

4.5

0.0

0.0

0.0

0.0

4.5

9.1

0.0

1.2

-5.5

4.6

0.0

0.0

17.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.193

4.125

4.125

4.233

90.0

90.0

120.0

DFT

31.086

4.146

4.146

4.176

90.0

90.0

120.0

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

1

2

3

4

5

6

62.8

46.9

50.2

0.0

0.0

0.0

46.9

62.8

50.2

0.0

0.0

0.0

50.2

50.2

95.6

0.0

0.0

0.0

0.0

0.0

0.0

21.8

0.0

0.0

0.0

0.0

0.0

0.0

21.8

0.0

0.0

0.0

0.0

0.0

0.0

7.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.389

6.703

6.703

4.983

90.0

90.0

90.0

DFT

22.185

6.711

6.711

4.926

90.0

90.0

90.0

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

1

2

3

4

5

6

101.2

65.6

51.8

0.0

0.0

0.0

65.6

101.2

51.8

0.0

0.0

0.0

51.8

51.8

101.7

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

15.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.088

4.892

4.892

10.392

90.0

90.0

90.0

DFT

30.985

4.855

4.855

10.516

90.0

90.0

90.0

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

1

2

3

4

5

6

26.2

51.1

18.2

0.0

0.0

0.0

51.1

26.2

18.2

0.0

0.0

0.0

18.2

18.2

34.6

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

26.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.079

3.829

3.829

3.829

90.0

90.0

90.0

DFT

27.959

3.824

3.824

3.824

90.0

90.0

90.0

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

1

2

3

4

5

6

67.9

46.3

46.3

0.0

0.0

0.0

46.3

67.9

46.3

0.0

0.0

0.0

46.3

46.3

67.9

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.868

4.57

4.57

4.57

90.0

90.0

90.0

DFT

23.929

4.574

4.574

4.574

90.0

90.0

90.0

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

1

2

3

4

5

6

59.3

46.9

46.9

0.0

0.0

0.0

46.9

59.3

46.9

0.0

0.0

0.0

46.9

46.9

59.3

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

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.786

4.492

4.492

7.667

90.0

90.0

90.0

DFT

25.611

4.485

4.485

7.64

90.0

90.0

90.0

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

1

2

3

4

5

6

61.8

40.1

48.7

0.0

0.0

0.0

40.1

61.8

48.7

0.0

0.0

0.0

48.7

48.7

80.5

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

18.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.19

4.94

4.94

20.452

90.0

90.0

90.0

DFT

31.066

4.873

4.873

20.93

90.0

90.0

90.0

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

1

2

3

4

5

6

42.8

44.1

33.6

0.0

0.0

0.0

44.1

42.8

33.6

0.0

0.0

0.0

33.6

33.6

41.3

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

20.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.611

6.187

6.187

6.187

90.0

90.0

90.0

DFT

29.057

6.149

6.149

6.149

90.0

90.0

90.0

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

1

2

3

4

5

6

18.4

38.0

38.3

0.0

0.0

0.0

38.0

16.8

36.5

0.0

0.0

0.0

38.3

36.5

17.1

0.0

0.0

0.0

0.0

0.0

0.0

-344.3

0.0

0.0

0.0

0.0

0.0

0.0

-342.2

0.0

0.0

0.0

0.0

0.0

0.0

-338.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.174

8.553

8.553

3.988

90.0

90.0

90.0

DFT

29.074

8.535

8.535

3.992

90.0

90.0

90.0

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

1

2

3

4

5

6

51.7

80.4

47.3

0.0

0.0

0.0

80.4

51.7

47.3

0.0

0.0

0.0

47.3

47.3

65.1

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

16.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.508

6.708

6.708

4.827

90.0

90.0

120.0

DFT

23.523

6.671

6.671

4.883

90.0

90.0

120.0

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

1

2

3

4

5

6

83.8

54.3

64.1

0.0

0.0

0.0

54.3

83.8

64.1

0.0

0.0

0.0

64.1

64.1

124.5

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

14.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.541

4.257

15.198

8.774

90.0

90.0

90.0

DFT

30.588

3.923

15.577

9.009

90.0

90.0

90.0

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

1

2

3

4

5

6

40.4

36.6

36.6

0.0

0.0

0.0

36.6

49.6

34.3

0.0

0.0

0.0

36.6

34.3

49.6

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

19.6

0.0

0.0

0.0

0.0

0.0

0.0

19.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.803

4.773

4.773

8.377

90.0

90.0

90.0

DFT

31.88

4.856

4.856

8.113

90.0

90.0

90.0

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

1

2

3

4

5

6

33.5

35.1

35.0

0.0

0.0

0.0

35.1

33.5

35.0

0.0

0.0

0.0

35.0

35.0

81.9

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

23.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.822

7.102

8.629

5.542

90.0

90.0

129.36

DFT

30.899

7.277

7.277

5.39

90.0

90.0

120.0

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

1

2

3

4

5

6

50.5

32.3

32.6

0.0

0.0

-4.4

32.3

68.1

38.1

0.0

0.0

-3.2

32.6

38.1

54.0

0.0

0.0

1.6

0.0

0.0

0.0

11.5

-0.6

0.0

0.0

0.0

0.0

-0.6

13.0

0.0

-4.4

-3.2

1.6

0.0

0.0

7.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.785

6.806

8.775

11.489

90.0

90.0

130.14

DFT

31.124

7.185

7.185

11.14

90.0

90.0

120.0

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

1

2

3

4

5

6

49.8

41.4

38.0

0.0

0.0

-3.1

41.4

52.4

37.3

0.0

0.0

-4.4

38.0

37.3

64.8

0.0

0.0

2.1

0.0

0.0

0.0

0.4

6.4

0.0

0.0

0.0

0.0

6.4

2.6

0.0

-3.1

-4.4

2.1

0.0

0.0

8.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.912

7.662

7.662

3.997

90.0

90.0

96.35

DFT

24.483

8.9

8.9

3.212

90.0

90.0

120.0

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

1

2

3

4

5

6

109.6

59.4

52.1

0.0

0.0

11.6

59.4

114.6

53.1

0.0

0.0

10.4

52.1

53.1

65.4

0.0

0.0

4.4

0.0

0.0

0.0

12.2

-1.6

0.0

0.0

0.0

0.0

-1.6

12.5

0.0

11.6

10.4

4.4

0.0

0.0

21.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.474

7.937

7.937

4.997

90.0

90.0

90.0

DFT

31.618

8.036

8.036

4.896

90.0

90.0

90.0

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

1

2

3

4

5

6

37.5

26.4

22.0

0.0

0.0

-6.2

26.4

37.5

22.0

0.0

0.0

6.2

22.0

22.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

-6.2

6.2

0.0

0.0

0.0

15.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.253

5.871

5.871

9.348

90.0

90.0

120.0

DFT

23.383

5.832

5.832

9.525

90.0

90.0

120.0

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

1

2

3

4

5

6

70.1

30.7

40.0

0.0

0.0

0.0

30.7

70.1

40.0

0.0

0.0

0.0

40.0

40.0

90.5

0.0

0.0

0.0

0.0

0.0

0.0

29.8

0.0

0.0

0.0

0.0

0.0

0.0

29.8

0.0

0.0

0.0

0.0

0.0

0.0

19.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.671

6.001

6.001

8.564

90.0

90.0

120.0

DFT

29.421

6.004

6.004

8.48

90.0

90.0

120.0

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

1

2

3

4

5

6

57.6

38.2

39.7

0.0

0.0

0.0

38.2

57.6

39.7

0.0

0.0

0.0

39.7

39.7

84.1

0.0

0.0

0.0

0.0

0.0

0.0

6.6

0.0

0.0

0.0

0.0

0.0

0.0

6.6

0.0

0.0

0.0

0.0

0.0

0.0

9.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.179

7.845

7.845

7.845

90.0

90.0

90.0

DFT

29.855

7.817

7.817

7.817

90.0

90.0

90.0

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

1

2

3

4

5

6

35.4

35.0

35.0

0.0

0.0

0.0

35.0

35.4

35.0

0.0

0.0

0.0

35.0

35.0

35.4

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.837

5.479

5.479

7.116

90.0

90.0

120.0

DFT

30.445

5.369

5.369

7.317

90.0

90.0

120.0

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

1

2

3

4

5

6

40.5

38.9

34.8

0.0

0.0

0.0

38.9

40.5

34.8

0.0

0.0

0.0

34.8

34.8

50.2

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

0.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.663

5.022

5.022

5.022

90.0

90.0

90.0

DFT

31.385

5.007

5.007

5.007

90.0

90.0

90.0

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

1

2

3

4

5

6

43.7

38.2

38.2

0.0

0.0

0.0

38.2

43.7

38.2

0.0

0.0

0.0

38.2

38.2

43.7

0.0

0.0

0.0

0.0

0.0

0.0

11.7

0.0

0.0

0.0

0.0

0.0

0.0

11.7

0.0

0.0

0.0

0.0

0.0

0.0

11.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.243

4.786

4.786

6.836

90.0

90.0

127.06

DFT

30.648

5.001

5.001

5.661

90.0

90.0

120.0

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

1

2

3

4

5

6

68.5

60.1

56.0

0.0

0.0

-4.5

60.1

60.5

52.7

0.0

0.0

-0.7

56.0

52.7

62.1

0.0

0.0

-2.2

0.0

0.0

0.0

23.0

-2.8

0.0

0.0

0.0

0.0

-2.8

27.2

0.0

-4.5

-0.7

-2.2

0.0

0.0

3.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.212

5.083

5.083

7.188

90.0

90.0

90.0

DFT

23.164

5.05

5.05

7.266

90.0

90.0

90.0

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

1

2

3

4

5

6

67.0

60.7

60.2

0.0

0.0

0.0

60.7

67.0

60.2

0.0

0.0

0.0

60.2

60.2

67.5

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

3.2

0.0

0.0

0.0

0.0

0.0

0.0

3.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.591

8.721

8.721

4.022

90.0

90.0

90.0

DFT

30.526

7.915

7.915

4.873

90.0

90.0

90.0

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

1

2

3

4

5

6

73.3

43.2

41.9

0.0

0.0

0.0

43.2

73.3

41.9

0.0

0.0

0.0

41.9

41.9

65.1

0.0

0.0

0.0

0.0

0.0

0.0

20.5

0.0

0.0

0.0

0.0

0.0

0.0

20.5

0.0

0.0

0.0

0.0

0.0

0.0

13.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.017

8.817

5.627

7.66

90.0

90.0

108.61

DFT

30.15

7.228

7.228

7.996

90.0

90.0

120.0

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

1

2

3

4

5

6

50.6

20.3

34.7

0.0

0.0

7.2

20.3

33.5

31.3

0.0

0.0

-0.7

34.7

31.3

60.4

0.0

0.0

1.3

0.0

0.0

0.0

10.2

2.3

0.0

0.0

0.0

0.0

2.3

16.2

0.0

7.2

-0.7

1.3

0.0

0.0

8.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.507

5.213

5.452

9.029

88.21

101.52

118.42

DFT

25.188

5.508

5.508

8.629

90.0

90.0

120.0

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

1

2

3

4

5

6

107.3

67.8

35.0

0.8

-1.8

0.4

67.8

62.9

42.5

12.5

3.5

0.4

35.0

42.5

112.5

-4.5

-4.6

-2.2

0.8

12.5

-4.5

11.2

-1.0

1.9

-1.8

3.5

-4.6

-1.0

16.4

0.4

0.4

0.4

-2.2

1.9

0.4

31.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.389

7.308

7.308

7.308

90.0

90.0

90.0

DFT

24.311

7.3

7.3

7.3

90.0

90.0

90.0

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

1

2

3

4

5

6

96.4

56.2

56.2

0.0

0.0

0.0

56.2

96.4

56.2

0.0

0.0

0.0

56.2

56.2

96.4

0.0

0.0

0.0

0.0

0.0

0.0

31.3

0.0

0.0

0.0

0.0

0.0

0.0

31.3

0.0

0.0

0.0

0.0

0.0

0.0

31.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.423

6.666

6.666

9.738

90.0

90.0

120.0

DFT

23.608

6.81

6.81

9.406

90.0

90.0

120.0

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

1

2

3

4

5

6

66.6

43.1

48.9

0.0

0.0

0.0

43.1

66.6

48.9

0.0

0.0

0.0

48.9

48.9

69.3

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

11.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.558

4.766

4.766

16.591

90.0

90.0

90.0

DFT

23.318

5.032

5.032

14.732

90.0

90.0

90.0

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

1

2

3

4

5

6

65.4

54.8

56.6

0.0

0.0

0.0

54.8

65.4

56.6

0.0

0.0

0.0

56.6

56.6

62.6

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

8.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.079

3.829

3.829

3.829

90.0

90.0

90.0

DFT

28.001

3.826

3.826

3.826

90.0

90.0

90.0

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

1

2

3

4

5

6

67.9

46.3

46.3

0.0

0.0

0.0

46.3

67.9

46.3

0.0

0.0

0.0

46.3

46.3

67.9

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.212

7.188

7.188

7.188

90.0

90.0

90.0

DFT

23.203

7.187

7.187

7.187

90.0

90.0

90.0

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

1

2

3

4

5

6

67.5

60.2

60.2

0.0

0.0

0.0

60.2

67.5

60.2

0.0

0.0

0.0

60.2

60.2

67.5

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

3.2

0.0

0.0

0.0

0.0

0.0

0.0

3.2