gtinv-411 (Al-Ba-2022-06-12)

Energy distribution

../../../../_images/distribution79.png

Convex hull (formation energy)

../../../../_images/convex79.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.2

-0.1547

icsd-42773-01-[IrGe4]

0.3333

-0.2404

icsd-610464-01-[PbClF/Cu2Sb]

1.0

0.0

Ba

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-sep79.png

Prototype structure energy

../../../../_images/icsd-pred79.png

Phonon density of states

../../../../_images/dos79.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-58745-10-[Fe6Ge6Mg]

-3.27738

-3.28298

icsd-42773-01-[IrGe4]

-3.27038

-3.28

icsd-104506-10-[Ni3Sn]

-3.2047

-3.20473

icsd-260285-10-[UCl3]

-3.20467

-3.20475

icsd-610464-01-[PbClF/Cu2Sb]

-3.15059

-3.15018

icsd-150584-01-[Fe13Ge3]

-3.13637

-3.14321

icsd-246555-01-[Co2Nd]

-3.10843

-3.10835

icsd-107998-01-[MoNi4]

-3.09272

-3.09239

icsd-648748-01-[Pd4Se]

-3.09263

-3.09228

icsd-409859-01-[La2Sb]

-3.0923

-3.09073

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

-3.07228

-3.07253

icsd-416747-10-[Al3Zr]

-3.0458

-3.04621

icsd-640726-01-[CuSmP2]

-3.0458

-3.0462

icsd-643301-10-[Au3Cd]

-3.04548

-3.04629

icsd-97006-01-[InMg2]

-3.03981

-3.03958

icsd-649037-10-[Ni3Ti]

-2.98275

-2.98913

icsd-155842-01-[Co5Fe11]

-2.98214

-2.99384

icsd-635642-10-[Hg5Mn2]

-2.97917

-2.9822

icsd-659829-10-[Al2Li3]

-2.95975

-2.96411

icsd-69199-10-[U3Si]

-2.94767

-2.94902

icsd-103995-10-[Ga3Ti2]

-2.92846

-2.9288

icsd-59586-10-[Pd5Th3]

-2.92361

-2.92418

icsd-639879-01-[In5In4]

-2.91026

-2.91079

icsd-652553-01-[AlCr2-MoSi2]

-2.90984

-2.90969

icsd-58471-10-[CuZr2]

-2.90984

-2.90969

icsd-58607-01-[Au2Ti]

-2.9098

-2.90968

icsd-105191-10-[Al3Ti]

-2.89348

-2.89396

icsd-420250-10-[LiPd2Tl]

-2.89347

-2.89396

icsd-189695-10-[CuHg2Ti]

-2.89338

-2.89375

icsd-188260-01-[Heusler-AlCu2Mn]

-2.89338

-2.89375

icsd-30446-10-[Fe2B]

-2.89232

-2.89133

icsd-239-01-[Cu3Se2]

-2.89136

-2.89002

icsd-105521-01-[Al5W]

-2.8734

-2.87292

icsd-181127-01-[Auricupride-AuCu3]

-2.85871

-2.85882

icsd-648572-10-[CuInPt2]

-2.85871

-2.85882

icsd-609153-10-[AlPt3]

-2.85871

-2.85903

icsd-99787-01-[Fe3Pt]

-2.85868

-2.85878

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

-2.85743

-2.8576

icsd-16606-10-[Nb3Te4]

-2.84826

-2.845

icsd-105726-10-[Pd5Ti3]

-2.83464

-2.83496

icsd-167735-01-[Ru2B3]

-2.83049

-2.83013

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

-2.82506

-2.82548

icsd-106786-01-[Hg2Pt]

-2.80458

-2.80423

icsd-629380-01-[Al3Os2]

-2.78981

-2.78972

icsd-105948-10-[InNi2]

-2.73262

-2.73319

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

-2.73262

-2.73319

icsd-629406-01-[Cu4Ti3]

-2.73237

-2.73306

icsd-102712-01-[CoU]

-2.68727

-2.69338

icsd-650527-01-[CsCl]

-2.65872

-2.65862

icsd-59508-01-[AuCu]

-2.6587

-2.65863

icsd-108707-01-[HgMn]

-2.6587

-2.65863

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

-2.6587

-2.65863

icsd-106325-01-[BiIn]

-2.6587

-2.6588

icsd-42428-01-[Fe3Pt]

-2.6587

-2.65861

icsd-169457-01-[ZrH2]

-2.65783

-2.65714

icsd-635208-01-[CoGa3]

-2.65147

-2.65115

icsd-16504-10-[CrSi2]

-2.64985

-2.64875

icsd-73839-01-[Ni3S2]

-2.61631

-2.61215

icsd-16606-01-[Nb3Te4]

-2.61038

-2.62047

icsd-639879-10-[In5In4]

-2.60573

-2.60871

icsd-5258-10-[FeSi2]

-2.56424

-2.56019

icsd-639227-10-[Si2U3]

-2.54713

-2.54633

icsd-629380-10-[Al3Os2]

-2.5415

-2.54353

icsd-161109-01-[CoSn]

-2.54046

-2.54031

icsd-100654-01-[BiSe]

-2.536

-2.53652

icsd-611176-10-[Fe2P]

-2.53415

-2.5363

icsd-105636-01-[PbU]

-2.52786

-2.52733

icsd-611457-01-[NbAs]

-2.52786

-2.52733

icsd-629406-10-[Cu4Ti3]

-2.52385

-2.5134

icsd-618295-01-[MoC1-x]

-2.51846

-2.51859

icsd-105726-01-[Pd5Ti3]

-2.51267

-2.51523

icsd-639227-01-[Si2U3]

-2.51122

-2.51201

icsd-635060-01-[Fersilicite-FeSi]

-2.51098

-2.51175

icsd-185626-10-[Al3Ni2]

-2.50201

-2.49877

icsd-103995-01-[Ga3Ti2]

-2.49532

-2.49109

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

-2.48878

-2.48864

icsd-59586-01-[Pd5Th3]

-2.48064

-2.48357

icsd-652553-10-[AlCr2-MoSi2]

-2.46609

-2.46664

icsd-58607-10-[Au2Ti]

-2.46609

-2.46664

icsd-58471-01-[CuZr2]

-2.46607

-2.46664

icsd-240119-01-[AlLi]

-2.43187

-2.43056

icsd-103775-01-[NaTl]

-2.43186

-2.43044

icsd-105948-01-[InNi2]

-2.41954

-2.41897

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

-2.41954

-2.41897

icsd-168897-01-[LaI]

-2.41474

-2.41572

icsd-626692-01-[Nickeline-NiAs]

-2.41474

-2.41572

icsd-185626-01-[Al3Ni2]

-2.4129

-2.40679

icsd-30446-01-[Fe2B]

-2.41202

-2.4096

icsd-611618-01-[TiAs]

-2.40904

-2.4108

icsd-618702-01-[ScTe]

-2.40904

-2.4108

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

-2.40729

-2.40725

icsd-639037-01-[HgIn]

-2.40729

-2.40725

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

-2.40729

-2.40725

icsd-239-10-[Cu3Se2]

-2.40505

-2.40444

icsd-5258-01-[FeSi2]

-2.39889

-2.39749

icsd-611176-01-[Fe2P]

-2.39509

-2.42413

icsd-55492-01-[BaPt]

-2.38442

-2.38658

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

-2.38437

-2.38432

icsd-106786-10-[Hg2Pt]

-2.38129

-2.38461

icsd-610464-10-[PbClF/Cu2Sb]

-2.3811

-2.37662

icsd-659856-01-[LiPt]

-2.37362

-2.37178

icsd-644708-01-[WC]

-2.37308

-2.37187

icsd-638227-10-[Fluorite-CaF2]

-2.36835

-2.36929

icsd-169457-10-[ZrH2]

-2.36832

-2.36927

icsd-248490-10-[Pt2Si]

-2.36832

-2.36927

icsd-409859-10-[La2Sb]

-2.36482

-2.36847

icsd-659829-01-[Al2Li3]

-2.30802

-2.30829

icsd-16504-01-[CrSi2]

-2.28813

-2.2875

icsd-155842-10-[Co5Fe11]

-2.28299

-2.2888

icsd-181788-01-[NaCl]

-2.27542

-2.27166

icsd-42472-01-[CoO]

-2.2754

-2.27167

icsd-638227-01-[Fluorite-CaF2]

-2.27392

-2.27584

icsd-248490-01-[Pt2Si]

-2.27391

-2.27565

icsd-635208-10-[CoGa3]

-2.25544

-2.25091

icsd-635642-01-[Hg5Mn2]

-2.25189

-2.25963

icsd-104506-01-[Ni3Sn]

-2.24053

-2.24083

icsd-260285-01-[UCl3]

-2.2405

-2.24086

icsd-107998-10-[MoNi4]

-2.23637

-2.23701

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

-2.22848

-2.23085

icsd-649037-01-[Ni3Ti]

-2.2135

-2.21325

icsd-69199-01-[U3Si]

-2.18385

-2.18364

icsd-609153-01-[AlPt3]

-2.18379

-2.18362

icsd-181127-10-[Auricupride-AuCu3]

-2.18377

-2.18362

icsd-99787-10-[Fe3Pt]

-2.18376

-2.18362

icsd-648572-01-[CuInPt2]

-2.18376

-2.18362

icsd-643301-01-[Au3Cd]

-2.18133

-2.1932

icsd-640726-10-[CuSmP2]

-2.18132

-2.1932

icsd-416747-01-[Al3Zr]

-2.18132

-2.1932

icsd-420250-01-[LiPd2Tl]

-2.17242

-2.17111

icsd-105191-01-[Al3Ti]

-2.17242

-2.17111

icsd-188260-10-[Heusler-AlCu2Mn]

-2.16759

-2.16278

icsd-189695-01-[CuHg2Ti]

-2.16758

-2.16278

icsd-648748-10-[Pd4Se]

-2.15277

-2.15179

icsd-73839-10-[Ni3S2]

-2.12878

-2.12909

icsd-42773-10-[IrGe4]

-2.11556

-2.12596

icsd-167735-10-[Ru2B3]

-2.10054

-2.10132

icsd-424636-10-[MnGa4]

-2.06624

-2.06577

icsd-108762-10-[Hg4Pt]

-2.06624

-2.06577

icsd-639148-10-[NiHg4]

-2.06624

-2.06577

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

-2.03926

-2.03256

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

-2.03837

-2.03657

icsd-150584-10-[Fe13Ge3]

-2.03087

-2.03301

icsd-97006-10-[InMg2]

-2.01393

-2.0122

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

-2.01253

-2.01164

icsd-105521-10-[Al5W]

-1.98703

-1.98491

icsd-639148-01-[NiHg4]

-1.93484

-1.93515

icsd-108762-01-[Hg4Pt]

-1.93484

-1.93515

icsd-424636-01-[MnGa4]

-1.93484

-1.93515

icsd-246555-10-[Co2Nd]

-1.79404

-1.79352

icsd-58745-01-[Fe6Ge6Mg]

-1.697

-1.706

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.922

8.076

8.076

8.076

90.0

90.0

90.0

DFT

33.978

8.162

8.162

8.162

90.0

90.0

90.0

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

1

2

3

4

5

6

-261.8

172.7

153.5

0.0

0.0

0.0

172.7

-319.2

170.7

0.0

0.0

0.0

153.5

170.7

-255.7

0.0

0.0

0.0

0.0

0.0

0.0

6.1

0.0

0.0

0.0

0.0

0.0

0.0

6.1

0.0

0.0

0.0

0.0

0.0

0.0

7.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.705

6.574

6.574

5.97

90.0

90.0

139.89

DFT

28.767

5.428

5.428

6.764

90.0

90.0

120.0

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

1

2

3

4

5

6

68.0

16.3

17.8

0.0

0.0

5.4

16.3

61.9

31.2

0.0

0.0

-8.0

17.8

31.2

45.8

0.0

0.0

5.6

0.0

0.0

0.0

19.8

8.2

0.0

0.0

0.0

0.0

8.2

0.4

0.0

5.4

-8.0

5.6

0.0

0.0

26.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

40.672

4.347

4.347

4.971

90.0

90.0

120.0

DFT

39.06

4.114

4.114

5.331

90.0

90.0

120.0

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

1

2

3

4

5

6

31.0

26.1

22.5

0.0

0.0

0.0

26.1

31.0

22.5

0.0

0.0

0.0

22.5

22.5

39.4

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

2.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.754

6.905

6.905

4.981

90.0

90.0

90.0

DFT

23.788

6.919

6.919

4.969

90.0

90.0

90.0

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

1

2

3

4

5

6

89.7

-3.1

41.7

0.0

0.0

0.0

-3.1

89.7

41.7

0.0

0.0

0.0

41.7

41.7

73.2

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

-6.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

42.919

5.81

5.81

10.173

90.0

90.0

90.0

DFT

42.7

5.685

5.685

10.568

90.0

90.0

90.0

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

1

2

3

4

5

6

10.3

7.7

10.5

0.0

0.0

0.0

7.7

10.3

10.5

0.0

0.0

0.0

10.5

10.5

23.6

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

7.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.829

4.154

4.154

4.154

90.0

90.0

90.0

DFT

35.849

4.154

4.154

4.154

90.0

90.0

90.0

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

1

2

3

4

5

6

28.2

14.9

14.9

0.0

0.0

0.0

14.9

28.2

14.9

0.0

0.0

0.0

14.9

14.9

28.2

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.714

4.685

4.685

4.685

90.0

90.0

90.0

DFT

25.69

4.684

4.684

4.684

90.0

90.0

90.0

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

1

2

3

4

5

6

61.0

16.8

16.8

0.0

0.0

0.0

16.8

61.0

16.8

0.0

0.0

0.0

16.8

16.8

61.0

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

0.0

0.0

0.0

0.0

0.0

35.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.39

4.592

4.592

8.361

90.0

90.0

90.0

DFT

29.458

4.643

4.643

8.199

90.0

90.0

90.0

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

1

2

3

4

5

6

72.0

23.2

34.8

0.0

0.0

0.0

23.2

72.0

34.8

0.0

0.0

0.0

34.8

34.8

39.0

0.0

0.0

0.0

0.0

0.0

0.0

22.5

0.0

0.0

0.0

0.0

0.0

0.0

22.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

42.783

5.732

5.732

20.833

90.0

90.0

90.0

DFT

43.56

5.84

5.84

20.438

90.0

90.0

90.0

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

1

2

3

4

5

6

16.8

3.5

9.5

0.0

0.0

0.0

3.5

16.8

9.5

0.0

0.0

0.0

9.5

9.5

20.9

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

7.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.047

6.667

6.667

6.667

90.0

90.0

90.0

DFT

36.639

6.643

6.643

6.643

90.0

90.0

90.0

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

1

2

3

4

5

6

8.6

42.3

42.3

0.0

0.0

0.0

42.3

8.6

42.3

0.0

0.0

0.0

42.3

42.3

8.6

0.0

0.0

0.0

0.0

0.0

0.0

-276331.8

0.0

0.0

0.0

0.0

0.0

0.0

-276331.8

0.0

0.0

0.0

0.0

0.0

0.0

-276331.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

34.883

9.753

9.753

3.667

90.0

90.0

90.0

DFT

35.127

9.805

9.805

3.654

90.0

90.0

90.0

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

1

2

3

4

5

6

26.8

52.7

10.5

0.0

0.0

0.0

52.7

26.8

10.5

0.0

0.0

0.0

10.5

10.5

19.3

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

25.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.171

7.359

7.359

4.634

90.0

90.0

120.0

DFT

27.37

7.377

7.377

4.646

90.0

90.0

120.0

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

1

2

3

4

5

6

45.8

24.1

19.0

0.0

0.0

0.0

24.1

45.8

19.0

0.0

0.0

0.0

19.0

19.0

76.6

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

10.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

46.279

5.243

16.589

9.578

90.0

90.0

90.0

DFT

43.711

5.615

15.236

9.197

90.0

90.0

90.0

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

1

2

3

4

5

6

28.0

15.0

15.0

0.0

0.0

0.0

15.0

22.6

14.1

0.0

0.0

0.0

15.0

14.1

22.6

0.0

0.0

0.0

0.0

0.0

0.0

4.3

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

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

44.362

5.332

5.332

9.363

90.0

90.0

90.0

DFT

44.941

5.47

5.47

9.013

90.0

90.0

90.0

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

1

2

3

4

5

6

14.8

7.5

14.2

0.0

0.0

0.0

7.5

14.8

14.2

0.0

0.0

0.0

14.2

14.2

35.0

0.0

0.0

0.0

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

0.0

0.0

20.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

46.541

8.661

7.591

5.878

90.0

90.0

105.53

DFT

43.962

8.213

8.213

6.02

90.0

90.0

120.0

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

1

2

3

4

5

6

31.6

16.7

16.4

0.0

0.0

6.0

16.7

36.1

11.2

0.0

0.0

11.9

16.4

11.2

32.0

0.0

0.0

5.3

0.0

0.0

0.0

11.4

-3.5

0.0

0.0

0.0

0.0

-3.5

16.3

0.0

6.0

11.9

5.3

0.0

0.0

8.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

45.132

8.152

8.152

12.481

90.0

90.0

119.48

DFT

43.724

8.042

8.042

12.49

90.0

90.0

120.0

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

1

2

3

4

5

6

12.2

5.2

5.9

0.0

0.0

-1.5

5.2

7.9

4.1

0.0

0.0

-2.3

5.9

4.1

19.9

0.0

0.0

-1.6

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

-1.5

-2.3

-1.6

0.0

0.0

2.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.053

8.761

8.761

3.293

90.0

90.0

92.71

DFT

29.701

9.369

9.369

3.516

90.0

90.0

120.0

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

1

2

3

4

5

6

80.4

25.9

20.8

0.0

0.0

-2.4

25.9

80.0

19.9

0.0

0.0

-1.7

20.8

19.9

55.6

0.0

0.0

-10.2

0.0

0.0

0.0

4.5

-5.3

0.0

0.0

0.0

0.0

-5.3

5.0

0.0

-2.4

-1.7

-10.2

0.0

0.0

34.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

51.712

11.572

10.328

4.333

90.0

90.0

93.04

DFT

51.377

10.94

10.94

4.293

90.0

90.0

90.0

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

1

2

3

4

5

6

14.6

6.7

11.7

0.0

0.0

0.6

6.7

18.8

10.9

0.0

0.0

-5.3

11.7

10.9

30.1

0.0

0.0

-1.0

0.0

0.0

0.0

12.2

-0.8

0.0

0.0

0.0

0.0

-0.8

13.5

0.0

0.6

-5.3

-1.0

0.0

0.0

11.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.303

6.108

6.108

9.771

90.0

90.0

120.0

DFT

26.422

6.108

6.108

9.812

90.0

90.0

120.0

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

1

2

3

4

5

6

70.7

16.7

27.7

0.0

0.0

0.0

16.7

70.7

27.7

0.0

0.0

0.0

27.7

27.7

62.3

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

27.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

41.018

6.571

6.571

9.873

90.0

90.0

120.0

DFT

40.719

6.552

6.552

9.856

90.0

90.0

120.0

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

1

2

3

4

5

6

22.8

17.0

5.4

0.0

0.0

0.0

17.0

22.2

5.4

0.0

0.0

0.0

5.4

5.4

23.0

0.0

0.0

0.0

0.0

0.0

0.0

-23306.7

43478.7

0.0

0.0

0.0

0.0

43478.7

-8.6

0.0

0.0

0.0

0.0

0.0

0.0

2.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

44.449

8.926

8.926

8.926

90.0

90.0

90.0

DFT

42.892

8.821

8.821

8.821

90.0

90.0

90.0

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

1

2

3

4

5

6

9.0

7.6

7.6

0.0

0.0

0.0

7.6

9.0

7.6

0.0

0.0

0.0

7.6

7.6

9.0

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

4.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

41.127

6.063

6.063

7.752

90.0

90.0

120.0

DFT

41.343

5.901

5.901

8.224

90.0

90.0

120.0

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

1

2

3

4

5

6

26.6

17.3

2.9

0.0

0.0

0.0

17.3

26.6

2.9

0.0

0.0

0.0

2.9

2.9

39.4

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

4.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

42.406

5.536

5.536

5.536

90.0

90.0

90.0

DFT

44.178

5.612

5.612

5.612

90.0

90.0

90.0

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

1

2

3

4

5

6

25.6

11.7

11.7

0.0

0.0

0.0

11.7

25.6

11.7

0.0

0.0

0.0

11.7

11.7

25.6

0.0

0.0

0.0

0.0

0.0

0.0

16.0

0.0

0.0

0.0

0.0

0.0

0.0

16.0

0.0

0.0

0.0

0.0

0.0

0.0

16.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

44.433

5.229

5.229

7.506

90.0

90.0

120.0

DFT

40.366

4.316

4.316

10.007

90.0

90.0

120.0

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

1

2

3

4

5

6

35.6

14.5

18.0

0.0

0.0

0.0

14.5

35.6

18.0

0.0

0.0

0.0

18.0

18.0

21.1

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

10.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.483

5.174

5.174

7.317

90.0

90.0

90.0

DFT

24.658

5.19

5.19

7.323

90.0

90.0

90.0

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

1

2

3

4

5

6

32.3

51.7

30.9

0.0

0.0

0.0

51.7

32.3

30.9

0.0

0.0

0.0

30.9

30.9

53.1

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

11.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

42.06

8.863

8.863

5.354

90.0

90.0

90.0

DFT

42.108

8.897

8.897

5.32

90.0

90.0

90.0

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

1

2

3

4

5

6

30.4

16.2

13.1

0.0

0.0

0.0

16.2

30.4

13.1

0.0

0.0

0.0

13.1

13.1

28.3

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

9.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

47.974

10.388

7.184

8.624

90.0

90.0

116.55

DFT

40.862

8.132

8.132

8.561

90.0

90.0

120.0

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

1

2

3

4

5

6

36.5

5.8

11.1

0.0

0.0

2.8

5.8

31.6

12.8

0.0

0.0

3.3

11.1

12.8

17.0

0.0

0.0

0.3

0.0

0.0

0.0

10.7

-0.6

0.0

0.0

0.0

0.0

-0.6

5.9

0.0

2.8

3.3

0.3

0.0

0.0

5.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.574

7.055

4.463

9.816

90.0

90.0

108.44

DFT

30.507

5.719

5.719

9.693

90.0

90.0

120.0

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

1

2

3

4

5

6

57.6

27.5

12.7

0.0

0.0

-15.3

27.5

72.4

12.2

0.0

0.0

10.6

12.7

12.2

40.2

0.0

0.0

0.3

0.0

0.0

0.0

-14713.1

-29450.5

0.0

0.0

0.0

0.0

-29450.5

-44159.1

0.0

-15.3

10.6

0.3

0.0

0.0

26.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.321

8.109

8.109

8.109

90.0

90.0

90.0

DFT

33.493

8.123

8.123

8.123

90.0

90.0

90.0

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

1

2

3

4

5

6

4.2

29.9

29.9

0.0

45821.3

0.0

29.9

4.2

29.9

0.0

22057.9

0.0

29.9

29.9

4.2

0.0

64131.4

0.0

0.0

0.0

0.0

-375656.7

-33918.7

0.0

45821.3

22057.9

64131.4

-33918.7

-233743.3

-24763.6

0.0

0.0

0.0

0.0

-24763.6

-375656.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.108

6.982

6.982

9.896

90.0

90.0

120.0

DFT

26.34

7.142

7.142

9.54

90.0

90.0

120.0

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

1

2

3

4

5

6

67.2

20.0

23.6

50087.9

0.0

0.5

20.0

67.2

23.6

58939.6

0.0

0.0

23.6

23.6

52.9

59483.8

0.0

0.0

50087.9

58939.6

59483.8

17253.2

-14925.5

7664.0

0.0

0.0

0.0

-14925.5

19.5

0.0

0.5

0.0

0.0

7664.0

0.0

23.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.731

4.328

4.328

23.687

90.0

90.0

90.0

DFT

27.973

4.054

4.054

27.237

90.0

90.0

90.0

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

1

2

3

4

5

6

59.6

22.5

30.7

0.0

0.0

0.0

22.5

59.6

30.7

0.0

0.0

0.0

30.7

30.7

57.4

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

24.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.829

4.154

4.154

4.154

90.0

90.0

90.0

DFT

35.938

4.158

4.158

4.158

90.0

90.0

90.0

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

1

2

3

4

5

6

28.2

14.9

14.9

0.0

0.0

0.0

14.9

28.2

14.9

0.0

0.0

0.0

14.9

14.9

28.2

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.483

7.317

7.317

7.317

90.0

90.0

90.0

DFT

24.709

7.339

7.339

7.339

90.0

90.0

90.0

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

1

2

3

4

5

6

53.1

30.9

30.9

0.0

0.0

0.0

30.9

53.1

30.9

0.0

0.0

0.0

30.9

30.9

53.1

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

-9.7