gtinv-182 (Ag-Ba-2022-06-12)

Energy distribution

../../../../_images/distribution11.png

Convex hull (formation energy)

../../../../_images/convex11.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Ag

0.375

-0.2592

icsd-59586-10-[Pd5Th3]

0.5

-0.2878

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

0.6667

-0.2007

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

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-sep11.png

Prototype structure energy

../../../../_images/icsd-pred11.png

Phonon density of states

../../../../_images/dos11.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-59586-10-[Pd5Th3]

-2.54127

-2.5418

icsd-42773-01-[IrGe4]

-2.52899

-2.52958

icsd-610464-01-[PbClF/Cu2Sb]

-2.51278

-2.51261

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

-2.50859

-2.50844

icsd-58745-10-[Fe6Ge6Mg]

-2.50643

-2.50772

icsd-104506-10-[Ni3Sn]

-2.50493

-2.50483

icsd-260285-10-[UCl3]

-2.50492

-2.50485

icsd-409859-01-[La2Sb]

-2.50061

-2.50065

icsd-648748-01-[Pd4Se]

-2.50054

-2.50041

icsd-107998-01-[MoNi4]

-2.50035

-2.50028

icsd-246555-01-[Co2Nd]

-2.48187

-2.4817

icsd-58607-01-[Au2Ti]

-2.45838

-2.45834

icsd-58471-10-[CuZr2]

-2.45838

-2.45833

icsd-652553-01-[AlCr2-MoSi2]

-2.45838

-2.45833

icsd-239-01-[Cu3Se2]

-2.45466

-2.45518

icsd-635642-10-[Hg5Mn2]

-2.45425

-2.45717

icsd-105726-10-[Pd5Ti3]

-2.45027

-2.45078

icsd-629380-01-[Al3Os2]

-2.44733

-2.44726

icsd-103995-10-[Ga3Ti2]

-2.44365

-2.44329

icsd-650527-01-[CsCl]

-2.44127

-2.44079

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

-2.44126

-2.44078

icsd-108707-01-[HgMn]

-2.44126

-2.44078

icsd-59508-01-[AuCu]

-2.44126

-2.44078

icsd-42428-01-[Fe3Pt]

-2.44126

-2.44068

icsd-106325-01-[BiIn]

-2.44123

-2.44057

icsd-102712-01-[CoU]

-2.44121

-2.44063

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

-2.43288

-2.43339

icsd-639879-01-[In5In4]

-2.4268

-2.42856

icsd-649037-10-[Ni3Ti]

-2.42621

-2.4294

icsd-150584-01-[Fe13Ge3]

-2.41581

-2.41552

icsd-16606-10-[Nb3Te4]

-2.4127

-2.41075

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

-2.41149

-2.41134

icsd-30446-10-[Fe2B]

-2.40887

-2.40873

icsd-69199-10-[U3Si]

-2.4042

-2.4033

icsd-643301-10-[Au3Cd]

-2.40279

-2.40199

icsd-416747-10-[Al3Zr]

-2.40261

-2.40188

icsd-640726-01-[CuSmP2]

-2.40257

-2.40189

icsd-100654-01-[BiSe]

-2.40142

-2.39742

icsd-105948-10-[InNi2]

-2.39913

-2.39864

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

-2.39913

-2.39864

icsd-155842-01-[Co5Fe11]

-2.39592

-2.39265

icsd-659829-10-[Al2Li3]

-2.3946

-2.39195

icsd-188260-01-[Heusler-AlCu2Mn]

-2.38976

-2.38994

icsd-189695-10-[CuHg2Ti]

-2.38976

-2.38994

icsd-420250-10-[LiPd2Tl]

-2.38975

-2.3899

icsd-105191-10-[Al3Ti]

-2.38975

-2.3899

icsd-626692-01-[Nickeline-NiAs]

-2.38839

-2.38744

icsd-168897-01-[LaI]

-2.38839

-2.38744

icsd-618702-01-[ScTe]

-2.38256

-2.38261

icsd-611618-01-[TiAs]

-2.38255

-2.38262

icsd-181788-01-[NaCl]

-2.37987

-2.37995

icsd-42472-01-[CoO]

-2.37986

-2.37991

icsd-639037-01-[HgIn]

-2.37971

-2.37987

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

-2.37971

-2.37987

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

-2.37971

-2.37987

icsd-635060-01-[Fersilicite-FeSi]

-2.37915

-2.37924

icsd-16504-10-[CrSi2]

-2.37564

-2.37553

icsd-105521-01-[Al5W]

-2.36684

-2.36673

icsd-629406-01-[Cu4Ti3]

-2.36608

-2.36463

icsd-639227-10-[Si2U3]

-2.3644

-2.36707

icsd-5258-10-[FeSi2]

-2.35594

-2.35598

icsd-185626-01-[Al3Ni2]

-2.34216

-2.34585

icsd-161109-01-[CoSn]

-2.33923

-2.339

icsd-639879-10-[In5In4]

-2.33775

-2.3378

icsd-629380-10-[Al3Os2]

-2.33717

-2.33838

icsd-639227-01-[Si2U3]

-2.32377

-2.32467

icsd-55492-01-[BaPt]

-2.32258

-2.3217

icsd-106786-01-[Hg2Pt]

-2.32141

-2.32143

icsd-73839-01-[Ni3S2]

-2.3212

-2.32094

icsd-659856-01-[LiPt]

-2.3197

-2.31976

icsd-644708-01-[WC]

-2.3197

-2.31976

icsd-105726-01-[Pd5Ti3]

-2.31079

-2.31184

icsd-185626-10-[Al3Ni2]

-2.30604

-2.31046

icsd-97006-01-[InMg2]

-2.30486

-2.30494

icsd-16606-01-[Nb3Te4]

-2.30224

-2.32292

icsd-103995-01-[Ga3Ti2]

-2.28615

-2.28433

icsd-611457-01-[NbAs]

-2.28306

-2.28331

icsd-105636-01-[PbU]

-2.28305

-2.2833

icsd-629406-10-[Cu4Ti3]

-2.27995

-2.28398

icsd-648572-10-[CuInPt2]

-2.27811

-2.27778

icsd-181127-01-[Auricupride-AuCu3]

-2.27811

-2.27779

icsd-609153-10-[AlPt3]

-2.27811

-2.27779

icsd-99787-01-[Fe3Pt]

-2.27809

-2.27777

icsd-58471-01-[CuZr2]

-2.26666

-2.26645

icsd-652553-10-[AlCr2-MoSi2]

-2.26665

-2.26645

icsd-58607-10-[Au2Ti]

-2.26665

-2.26645

icsd-618295-01-[MoC1-x]

-2.25563

-2.2557

icsd-30446-01-[Fe2B]

-2.25185

-2.25145

icsd-635208-01-[CoGa3]

-2.24496

-2.24401

icsd-167735-01-[Ru2B3]

-2.23644

-2.23598

icsd-240119-01-[AlLi]

-2.23412

-2.23393

icsd-103775-01-[NaTl]

-2.23412

-2.23385

icsd-611176-01-[Fe2P]

-2.22568

-2.23568

icsd-409859-10-[La2Sb]

-2.21147

-2.21132

icsd-638227-10-[Fluorite-CaF2]

-2.20572

-2.20554

icsd-248490-10-[Pt2Si]

-2.20571

-2.2055

icsd-169457-10-[ZrH2]

-2.20571

-2.2055

icsd-610464-10-[PbClF/Cu2Sb]

-2.20473

-2.20466

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

-2.20054

-2.20298

icsd-5258-01-[FeSi2]

-2.19074

-2.18943

icsd-106786-10-[Hg2Pt]

-2.18613

-2.18634

icsd-59586-01-[Pd5Th3]

-2.17895

-2.18102

icsd-638227-01-[Fluorite-CaF2]

-2.16671

-2.16797

icsd-169457-01-[ZrH2]

-2.16664

-2.16809

icsd-248490-01-[Pt2Si]

-2.16657

-2.16805

icsd-105948-01-[InNi2]

-2.15848

-2.15546

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

-2.15848

-2.15546

icsd-239-10-[Cu3Se2]

-2.15488

-2.1551

icsd-635208-10-[CoGa3]

-2.11872

-2.12109

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

-2.11179

-2.11178

icsd-107998-10-[MoNi4]

-2.09007

-2.0889

icsd-155842-10-[Co5Fe11]

-2.08085

-2.07696

icsd-648748-10-[Pd4Se]

-2.0781

-2.07658

icsd-16504-01-[CrSi2]

-2.06366

-2.06253

icsd-659829-01-[Al2Li3]

-2.06167

-2.06383

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

-2.05756

-2.05725

icsd-167735-10-[Ru2B3]

-2.05073

-2.05045

icsd-42773-10-[IrGe4]

-2.03772

-2.03979

icsd-635642-01-[Hg5Mn2]

-2.01605

-2.028

icsd-104506-01-[Ni3Sn]

-1.98271

-1.98111

icsd-260285-01-[UCl3]

-1.98259

-1.9811

icsd-97006-10-[InMg2]

-1.97554

-1.97489

icsd-649037-01-[Ni3Ti]

-1.97169

-1.96971

icsd-640726-10-[CuSmP2]

-1.96813

-1.96609

icsd-416747-01-[Al3Zr]

-1.96788

-1.96621

icsd-643301-01-[Au3Cd]

-1.96769

-1.96615

icsd-69199-01-[U3Si]

-1.95965

-1.9605

icsd-181127-10-[Auricupride-AuCu3]

-1.95948

-1.96047

icsd-99787-10-[Fe3Pt]

-1.95947

-1.96047

icsd-648572-01-[CuInPt2]

-1.95947

-1.96047

icsd-609153-01-[AlPt3]

-1.95947

-1.96048

icsd-639148-10-[NiHg4]

-1.94875

-1.94857

icsd-108762-10-[Hg4Pt]

-1.94875

-1.94857

icsd-424636-10-[MnGa4]

-1.94875

-1.94857

icsd-105191-01-[Al3Ti]

-1.94563

-1.94434

icsd-420250-01-[LiPd2Tl]

-1.94563

-1.94434

icsd-188260-10-[Heusler-AlCu2Mn]

-1.91328

-1.91132

icsd-189695-01-[CuHg2Ti]

-1.91326

-1.91132

icsd-73839-10-[Ni3S2]

-1.91243

-1.91442

icsd-150584-10-[Fe13Ge3]

-1.8845

-1.88906

icsd-105521-10-[Al5W]

-1.87442

-1.8741

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

-1.78929

-1.78868

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

-1.75224

-1.74459

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

-1.7514

-1.75683

icsd-58745-01-[Fe6Ge6Mg]

-1.66489

-1.66939

icsd-108762-01-[Hg4Pt]

-1.6212

-1.62111

icsd-424636-01-[MnGa4]

-1.6212

-1.62111

icsd-639148-01-[NiHg4]

-1.6212

-1.62111

icsd-246555-10-[Co2Nd]

-1.56449

-1.56367

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.301

8.266

8.266

8.266

90.0

90.0

90.0

DFT

35.186

8.257

8.257

8.257

90.0

90.0

90.0

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

1

2

3

4

5

6

32.9

6.6

6.6

0.0

0.0

0.0

6.6

32.9

6.6

0.0

0.0

0.0

6.6

6.6

32.9

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.051

6.295

4.827

6.211

90.0

90.0

112.55

DFT

30.908

5.656

5.656

6.694

90.0

90.0

120.0

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

1

2

3

4

5

6

70.4

33.1

22.2

0.0

0.0

0.8

33.1

57.0

25.5

0.0

0.0

5.8

22.2

25.5

44.0

0.0

0.0

-1.7

0.0

0.0

0.0

14.4

-6.9

0.0

0.0

0.0

0.0

-6.9

0.7

0.0

0.8

5.8

-1.7

0.0

0.0

15.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

40.305

4.562

4.562

4.473

90.0

90.0

120.0

DFT

41.041

4.653

4.653

4.378

90.0

90.0

120.0

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

1

2

3

4

5

6

27.0

23.2

22.7

0.0

0.0

0.0

23.2

27.0

22.7

0.0

0.0

0.0

22.7

22.7

48.5

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

1.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.16

6.807

6.807

5.43

90.0

90.0

90.0

DFT

25.055

6.811

6.811

5.4

90.0

90.0

90.0

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

1

2

3

4

5

6

71.2

38.4

30.4

0.0

0.0

0.0

38.4

71.2

30.4

0.0

0.0

0.0

30.4

30.4

61.1

0.0

0.0

0.0

0.0

0.0

0.0

-38.8

0.0

0.0

0.0

0.0

0.0

0.0

-38.8

0.0

0.0

0.0

0.0

0.0

0.0

15.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

46.684

5.392

5.392

12.847

90.0

90.0

90.0

DFT

47.038

5.435

5.435

12.738

90.0

90.0

90.0

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

1

2

3

4

5

6

-131690.7

131719.1

7.1

0.0

0.0

0.0

131719.1

-131690.7

7.1

0.0

0.0

0.0

7.1

7.1

12.0

0.0

0.0

0.0

0.0

0.0

0.0

2.9

0.0

0.0

0.0

0.0

0.0

0.0

2.9

0.0

0.0

0.0

0.0

0.0

0.0

21.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.301

4.133

4.133

4.133

90.0

90.0

90.0

DFT

35.213

4.13

4.13

4.13

90.0

90.0

90.0

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

1

2

3

4

5

6

32.9

6.6

6.6

0.0

0.0

0.0

6.6

32.9

6.6

0.0

0.0

0.0

6.6

6.6

32.9

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.579

4.796

4.796

4.796

90.0

90.0

90.0

DFT

27.352

4.783

4.783

4.783

90.0

90.0

90.0

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

1

2

3

4

5

6

33.3

18.4

18.4

0.0

0.0

0.0

18.4

33.3

18.4

0.0

0.0

0.0

18.4

18.4

33.3

0.0

0.0

0.0

0.0

0.0

0.0

4.4

0.0

0.0

0.0

0.0

0.0

0.0

4.4

0.0

0.0

0.0

0.0

0.0

0.0

4.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.051

4.946

4.946

7.616

90.0

90.0

90.0

DFT

30.934

4.856

4.856

7.87

90.0

90.0

90.0

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

1

2

3

4

5

6

40.3

2.3

19.0

0.0

0.0

0.0

2.3

40.3

19.0

0.0

0.0

0.0

19.0

19.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

9.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

45.532

4.966

4.966

29.543

90.0

90.0

90.0

DFT

50.04

5.41

5.41

27.355

90.0

90.0

90.0

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

1

2

3

4

5

6

28.2

21.2

28.4

0.0

0.0

0.0

21.2

28.2

28.4

0.0

0.0

0.0

28.4

28.4

99.2

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

15.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

43.198

7.018

7.018

7.018

90.0

90.0

90.0

DFT

41.093

6.902

6.902

6.902

90.0

90.0

90.0

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

1

2

3

4

5

6

40.6

-3.7

-3.7

0.0

0.0

0.0

-3.7

40.6

-3.7

0.0

0.0

0.0

-3.7

-3.7

40.6

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 (Si2U3(D5a)(x=0.40))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.671

9.088

9.088

4.561

90.0

90.0

90.0

DFT

37.129

9.161

9.161

4.424

90.0

90.0

90.0

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

1

2

3

4

5

6

32.6

29.5

13.6

0.0

0.0

0.0

29.5

32.6

13.6

0.0

0.0

0.0

13.6

13.6

26.8

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

14.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.331

7.355

7.355

4.837

90.0

90.0

120.0

DFT

27.986

7.303

7.303

4.847

90.0

90.0

120.0

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

1

2

3

4

5

6

41.6

23.2

25.0

0.0

0.0

0.0

23.2

41.6

25.0

0.0

0.0

0.0

25.0

25.0

64.8

0.0

0.0

0.0

0.0

0.0

0.0

18.6

0.0

0.0

0.0

0.0

0.0

0.0

18.6

0.0

0.0

0.0

0.0

0.0

0.0

9.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

44.608

4.803

17.538

9.552

86.3

90.0

90.0

DFT

43.408

5.197

16.236

9.261

90.0

90.0

90.0

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

1

2

3

4

5

6

24.5

14.6

13.0

-0.1

0.0

0.0

14.6

19.4

16.5

0.9

0.0

0.0

13.0

16.5

28.0

0.6

0.0

0.0

-0.1

0.9

0.6

3.4

0.0

0.0

0.0

0.0

0.0

0.0

10.2

-0.4

0.0

0.0

0.0

0.0

-0.4

10.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

42.016

5.119

5.119

9.622

90.0

90.0

90.0

DFT

44.64

5.403

5.403

9.175

90.0

90.0

90.0

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

1

2

3

4

5

6

22.3

25.6

17.1

0.0

0.0

0.0

25.6

22.3

17.1

0.0

0.0

0.0

17.1

17.1

43.6

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

18.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

51.077

8.777

8.777

6.125

90.0

90.0

120.0

DFT

45.785

8.138

8.138

6.387

90.0

90.0

120.0

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

1

2

3

4

5

6

24.6

23.8

15.9

0.0

0.0

0.0

23.8

24.6

15.9

0.0

0.0

0.0

15.9

15.9

27.8

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

0.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

51.031

7.509

10.282

11.736

90.0

90.0

115.68

DFT

46.304

8.121

8.121

12.973

90.0

90.0

120.0

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

1

2

3

4

5

6

23.3

13.5

14.7

0.0

0.0

-1.6

13.5

22.7

13.4

0.0

0.0

-1.3

14.7

13.4

22.3

0.0

0.0

0.9

0.0

0.0

0.0

6.5

-0.3

0.0

0.0

0.0

0.0

-0.3

6.9

0.0

-1.6

-1.3

0.9

0.0

0.0

5.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

50.796

10.984

10.984

4.21

90.0

90.0

90.0

DFT

51.398

10.977

10.977

4.266

90.0

90.0

90.0

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

1

2

3

4

5

6

7.3

9.6

1.8

0.0

0.0

6.8

9.6

8.0

1.9

0.0

0.0

-7.1

1.8

1.9

16.6

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

6.8

-7.1

0.0

0.0

0.0

10.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.13

6.22

6.22

9.717

90.0

90.0

120.0

DFT

27.088

6.195

6.195

9.78

90.0

90.0

120.0

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

1

2

3

4

5

6

47.6

25.6

29.0

0.0

0.0

0.0

25.6

47.6

29.0

0.0

0.0

0.0

29.0

29.0

67.9

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

11.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

46.698

8.551

4.652

11.698

90.0

70.61

105.78

DFT

41.848

6.674

6.674

9.762

90.0

90.0

120.0

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

1

2

3

4

5

6

37.9

19.7

18.3

-0.7

-2.8

-0.5

19.7

36.1

22.1

0.0

0.2

1.2

18.3

22.1

32.4

0.9

3.0

-1.3

-0.7

0.0

0.9

8.7

-1.4

-0.3

-2.8

0.2

3.0

-1.4

4.2

-1.1

-0.5

1.2

-1.3

-0.3

-1.1

9.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

46.312

9.049

9.049

9.049

90.0

90.0

90.0

DFT

43.194

8.841

8.841

8.841

90.0

90.0

90.0

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

1

2

3

4

5

6

14.7

10.4

10.4

0.0

0.0

0.0

10.4

14.7

10.4

0.0

0.0

0.0

10.4

10.4

14.7

0.0

0.0

0.0

0.0

0.0

0.0

-3.6

0.0

0.0

0.0

0.0

0.0

0.0

-3.6

0.0

0.0

0.0

0.0

0.0

0.0

-3.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

44.793

8.231

4.524

7.506

90.0

90.0

105.95

DFT

41.645

6.061

6.061

7.855

90.0

90.0

120.0

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

1

2

3

4

5

6

36.6

23.2

10.0

0.0

0.0

-6.5

23.2

35.2

13.1

0.0

0.0

6.9

10.0

13.1

22.9

0.0

0.0

-1.0

0.0

0.0

0.0

5.7

-1.0

0.0

0.0

0.0

0.0

-1.0

2.5

0.0

-6.5

6.9

-1.0

0.0

0.0

12.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

43.998

5.604

5.604

5.604

90.0

90.0

90.0

DFT

47.263

5.739

5.739

5.739

90.0

90.0

90.0

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

1

2

3

4

5

6

5.5

6.7

6.7

0.0

0.0

0.0

6.7

5.5

6.7

0.0

0.0

0.0

6.7

6.7

5.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

44.416

5.038

5.038

8.082

90.0

90.0

120.0

DFT

41.028

5.09

5.09

7.314

90.0

90.0

120.0

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

1

2

3

4

5

6

49.1

17.7

18.8

0.0

0.0

0.0

17.7

49.1

18.8

0.0

0.0

0.0

18.8

18.8

37.2

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

15.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.029

5.347

5.347

7.562

90.0

90.0

90.0

DFT

26.934

5.332

5.332

7.578

90.0

90.0

90.0

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

1

2

3

4

5

6

-24.4

91.3

32.6

0.0

0.0

0.0

91.3

-24.3

32.6

0.0

0.0

0.0

32.6

32.6

34.3

0.0

0.0

0.0

0.0

0.0

0.0

-57.8

0.0

0.0

0.0

0.0

0.0

0.0

-57.8

0.0

0.0

0.0

0.0

0.0

0.0

0.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

40.031

9.063

9.063

4.873

90.0

90.0

90.0

DFT

40.585

9.043

9.043

4.963

90.0

90.0

90.0

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

1

2

3

4

5

6

34.4

14.1

18.0

0.0

0.0

0.0

14.1

34.4

18.0

0.0

0.0

0.0

18.0

18.0

31.5

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

8.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

55.22

8.764

11.74

9.76

90.0

90.0

138.71

DFT

58.825

10.623

10.623

7.223

90.0

90.0

120.0

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

1

2

3

4

5

6

42.5

25.5

15.5

0.0

0.0

0.5

25.5

58.1

24.3

0.0

0.0

0.7

15.5

24.3

54.2

0.0

0.0

-0.6

0.0

0.0

0.0

15.5

-0.2

0.0

0.0

0.0

0.0

-0.2

15.3

0.0

0.5

0.7

-0.6

0.0

0.0

1.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.815

6.477

4.842

9.931

90.0

82.89

111.95

DFT

30.2

5.916

5.916

8.969

90.0

90.0

120.0

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

1

2

3

4

5

6

53.5

24.7

18.2

-1.5

2.0

-1.1

24.7

55.1

22.6

3.4

2.6

0.3

18.2

22.6

33.6

-0.1

-0.2

-2.1

-1.5

3.4

-0.1

11.5

-1.2

1.7

2.0

2.6

-0.2

-1.2

9.0

-2.1

-1.1

0.3

-2.1

1.7

-2.1

14.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.75

7.894

7.894

7.894

90.0

90.0

90.0

DFT

30.499

7.873

7.873

7.873

90.0

90.0

90.0

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

1

2

3

4

5

6

17.4

20.7

20.7

0.0

0.0

0.0

20.7

17.4

20.7

0.0

0.0

0.0

20.7

20.7

17.4

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

0.0

0.0

0.0

0.0

0.0

-1.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.466

7.5

7.5

9.021

90.0

90.0

120.0

DFT

27.446

7.456

7.456

9.121

90.0

90.0

120.0

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

1

2

3

4

5

6

47.3

26.2

32.6

0.0

0.0

0.0

26.2

47.3

32.6

0.0

0.0

0.0

32.6

32.6

55.9

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

10.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.642

4.41

4.41

23.566

90.0

90.0

90.0

DFT

28.07

4.261

4.261

24.736

90.0

90.0

90.0

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

1

2

3

4

5

6

34.9

17.3

29.7

0.0

0.0

0.0

17.3

34.9

29.7

0.0

0.0

0.0

29.7

29.7

43.8

0.0

0.0

0.0

0.0

0.0

0.0

10.1

0.0

0.0

0.0

0.0

0.0

0.0

10.1

0.0

0.0

0.0

0.0

0.0

0.0

6.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.301

4.133

4.133

4.133

90.0

90.0

90.0

DFT

35.24

4.134

4.134

4.124

90.0

90.0

90.0

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

1

2

3

4

5

6

32.9

6.6

6.6

0.0

0.0

0.0

6.6

32.9

6.6

0.0

0.0

0.0

6.6

6.6

32.9

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.029

7.562

7.562

7.562

90.0

90.0

90.0

DFT

26.946

7.555

7.555

7.555

90.0

90.0

90.0

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

1

2

3

4

5

6

34.3

32.6

32.6

0.0

0.0

0.0

32.6

34.3

32.6

0.0

0.0

0.0

32.6

32.6

34.3

0.0

0.0

0.0

0.0

0.0

0.0

-57.8

0.0

0.0

0.0

0.0

0.0

0.0

-57.7

0.0

0.0

0.0

0.0

0.0

0.0

-57.8