pair-50 (Al-Ca-2022-06-12)

Energy distribution

../../../../_images/distribution91.png

Convex hull (formation energy)

../../../../_images/convex91.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.3333

-0.3421

icsd-246555-01-[Co2Nd]

0.6

-0.2128

icsd-639227-10-[Si2U3]

1.0

0.0

Ca

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-sep91.png

Prototype structure energy

../../../../_images/icsd-pred91.png

Phonon density of states

../../../../_images/dos91.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-58745-10-[Fe6Ge6Mg]

-3.33472

-3.31824

icsd-246555-01-[Co2Nd]

-3.25803

-3.25719

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

-3.24582

-3.24358

icsd-104506-10-[Ni3Sn]

-3.24181

-3.24489

icsd-260285-10-[UCl3]

-3.24168

-3.24491

icsd-42773-01-[IrGe4]

-3.22208

-3.23899

icsd-649037-10-[Ni3Ti]

-3.20713

-3.21653

icsd-609153-10-[AlPt3]

-3.20327

-3.20461

icsd-181127-01-[Auricupride-AuCu3]

-3.20324

-3.20477

icsd-99787-01-[Fe3Pt]

-3.20324

-3.20476

icsd-648572-10-[CuInPt2]

-3.20324

-3.20477

icsd-69199-10-[U3Si]

-3.20291

-3.20453

icsd-150584-01-[Fe13Ge3]

-3.19239

-3.19383

icsd-610464-01-[PbClF/Cu2Sb]

-3.18203

-3.18718

icsd-648748-01-[Pd4Se]

-3.18138

-3.18234

icsd-107998-01-[MoNi4]

-3.18054

-3.18185

icsd-643301-10-[Au3Cd]

-3.15377

-3.15045

icsd-416747-10-[Al3Zr]

-3.1537

-3.15044

icsd-640726-01-[CuSmP2]

-3.15368

-3.15045

icsd-97006-01-[InMg2]

-3.15089

-3.15022

icsd-409859-01-[La2Sb]

-3.15029

-3.1492

icsd-105521-01-[Al5W]

-3.14286

-3.13675

icsd-105191-10-[Al3Ti]

-3.11024

-3.11297

icsd-420250-10-[LiPd2Tl]

-3.11022

-3.11299

icsd-188260-01-[Heusler-AlCu2Mn]

-3.05982

-3.0451

icsd-189695-10-[CuHg2Ti]

-3.05982

-3.0451

icsd-59586-10-[Pd5Th3]

-3.05621

-3.06033

icsd-155842-01-[Co5Fe11]

-3.05307

-3.09311

icsd-58607-01-[Au2Ti]

-3.04885

-3.04896

icsd-652553-01-[AlCr2-MoSi2]

-3.04879

-3.049

icsd-58471-10-[CuZr2]

-3.04874

-3.04903

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

-3.02208

-3.02388

icsd-103995-10-[Ga3Ti2]

-2.99852

-3.00796

icsd-105726-10-[Pd5Ti3]

-2.9958

-2.9968

icsd-167735-01-[Ru2B3]

-2.98887

-2.9883

icsd-629380-01-[Al3Os2]

-2.96211

-2.9608

icsd-105948-10-[InNi2]

-2.95949

-2.96236

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

-2.9594

-2.96237

icsd-239-01-[Cu3Se2]

-2.9346

-2.93719

icsd-16606-10-[Nb3Te4]

-2.92906

-2.91061

icsd-30446-10-[Fe2B]

-2.92783

-2.92851

icsd-635642-10-[Hg5Mn2]

-2.90037

-2.92552

icsd-16504-10-[CrSi2]

-2.8917

-2.86966

icsd-659829-10-[Al2Li3]

-2.88992

-2.90603

icsd-629406-01-[Cu4Ti3]

-2.88114

-2.88903

icsd-639879-01-[In5In4]

-2.87458

-2.8816

icsd-108707-01-[HgMn]

-2.86445

-2.86792

icsd-42428-01-[Fe3Pt]

-2.86444

-2.86791

icsd-59508-01-[AuCu]

-2.86443

-2.86791

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

-2.86443

-2.86792

icsd-106325-01-[BiIn]

-2.86437

-2.86788

icsd-650527-01-[CsCl]

-2.86423

-2.86793

icsd-102712-01-[CoU]

-2.85974

-2.86777

icsd-106786-01-[Hg2Pt]

-2.85866

-2.85886

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

-2.81411

-2.82062

icsd-5258-10-[FeSi2]

-2.8083

-2.80926

icsd-611176-10-[Fe2P]

-2.79898

-2.76142

icsd-639879-10-[In5In4]

-2.7442

-2.74514

icsd-161109-01-[CoSn]

-2.72572

-2.71947

icsd-611457-01-[NbAs]

-2.71497

-2.71616

icsd-105636-01-[PbU]

-2.71491

-2.71616

icsd-618295-01-[MoC1-x]

-2.68608

-2.68342

icsd-639227-10-[Si2U3]

-2.68504

-2.68903

icsd-629380-10-[Al3Os2]

-2.68431

-2.6889

icsd-629406-10-[Cu4Ti3]

-2.67121

-2.6751

icsd-635060-01-[Fersilicite-FeSi]

-2.66729

-2.65256

icsd-639227-01-[Si2U3]

-2.66684

-2.66657

icsd-16606-01-[Nb3Te4]

-2.65434

-2.67801

icsd-73839-01-[Ni3S2]

-2.64581

-2.63673

icsd-105726-01-[Pd5Ti3]

-2.64143

-2.64332

icsd-103995-01-[Ga3Ti2]

-2.6383

-2.64491

icsd-185626-10-[Al3Ni2]

-2.63002

-2.62776

icsd-639037-01-[HgIn]

-2.62355

-2.6221

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

-2.62354

-2.62211

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

-2.62347

-2.62211

icsd-618702-01-[ScTe]

-2.62301

-2.62734

icsd-611618-01-[TiAs]

-2.62301

-2.62734

icsd-185626-01-[Al3Ni2]

-2.62227

-2.62001

icsd-168897-01-[LaI]

-2.62124

-2.62994

icsd-626692-01-[Nickeline-NiAs]

-2.62124

-2.62994

icsd-169457-01-[ZrH2]

-2.61681

-2.61274

icsd-240119-01-[AlLi]

-2.61619

-2.61628

icsd-103775-01-[NaTl]

-2.61593

-2.6165

icsd-59586-01-[Pd5Th3]

-2.61321

-2.63051

icsd-100654-01-[BiSe]

-2.613

-2.61349

icsd-55492-01-[BaPt]

-2.60185

-2.59486

icsd-644708-01-[WC]

-2.59841

-2.59495

icsd-659856-01-[LiPt]

-2.59839

-2.59496

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

-2.58885

-2.58952

icsd-58471-01-[CuZr2]

-2.57052

-2.56695

icsd-652553-10-[AlCr2-MoSi2]

-2.57034

-2.56694

icsd-58607-10-[Au2Ti]

-2.57024

-2.56693

icsd-30446-01-[Fe2B]

-2.55893

-2.5612

icsd-635208-01-[CoGa3]

-2.5565

-2.55412

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

-2.55374

-2.54974

icsd-105948-01-[InNi2]

-2.55373

-2.54975

icsd-611176-01-[Fe2P]

-2.53859

-2.55637

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

-2.53652

-2.53623

icsd-239-10-[Cu3Se2]

-2.52432

-2.52503

icsd-659829-01-[Al2Li3]

-2.47705

-2.46856

icsd-106786-10-[Hg2Pt]

-2.47129

-2.46813

icsd-610464-10-[PbClF/Cu2Sb]

-2.46475

-2.48323

icsd-5258-01-[FeSi2]

-2.4608

-2.46208

icsd-409859-10-[La2Sb]

-2.45149

-2.44796

icsd-248490-01-[Pt2Si]

-2.43869

-2.44188

icsd-638227-01-[Fluorite-CaF2]

-2.43866

-2.44194

icsd-16504-01-[CrSi2]

-2.43153

-2.43303

icsd-155842-10-[Co5Fe11]

-2.42596

-2.45288

icsd-181788-01-[NaCl]

-2.41989

-2.42213

icsd-42472-01-[CoO]

-2.41988

-2.42207

icsd-248490-10-[Pt2Si]

-2.41225

-2.41149

icsd-638227-10-[Fluorite-CaF2]

-2.41224

-2.41148

icsd-169457-10-[ZrH2]

-2.41209

-2.41145

icsd-635642-01-[Hg5Mn2]

-2.38197

-2.38191

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

-2.37481

-2.37454

icsd-104506-01-[Ni3Sn]

-2.37271

-2.37219

icsd-260285-01-[UCl3]

-2.37264

-2.37218

icsd-635208-10-[CoGa3]

-2.37131

-2.35256

icsd-649037-01-[Ni3Ti]

-2.34686

-2.34256

icsd-188260-10-[Heusler-AlCu2Mn]

-2.34356

-2.34191

icsd-189695-01-[CuHg2Ti]

-2.34356

-2.34191

icsd-105191-01-[Al3Ti]

-2.34355

-2.34188

icsd-420250-01-[LiPd2Tl]

-2.34354

-2.34193

icsd-99787-10-[Fe3Pt]

-2.32667

-2.33143

icsd-648572-01-[CuInPt2]

-2.32667

-2.33143

icsd-181127-10-[Auricupride-AuCu3]

-2.32667

-2.33143

icsd-609153-01-[AlPt3]

-2.32657

-2.33151

icsd-69199-01-[U3Si]

-2.32644

-2.33155

icsd-643301-01-[Au3Cd]

-2.32317

-2.35377

icsd-640726-10-[CuSmP2]

-2.32307

-2.35376

icsd-416747-01-[Al3Zr]

-2.32307

-2.35376

icsd-424636-01-[MnGa4]

-2.2913

-2.28991

icsd-108762-01-[Hg4Pt]

-2.2913

-2.28991

icsd-639148-01-[NiHg4]

-2.2913

-2.28991

icsd-648748-10-[Pd4Se]

-2.24372

-2.24878

icsd-42773-10-[IrGe4]

-2.23911

-2.22644

icsd-150584-10-[Fe13Ge3]

-2.2091

-2.19209

icsd-107998-10-[MoNi4]

-2.20666

-2.20393

icsd-167735-10-[Ru2B3]

-2.18523

-2.1854

icsd-73839-10-[Ni3S2]

-2.13182

-2.1575

icsd-105521-10-[Al5W]

-2.11903

-2.12048

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

-2.10943

-2.10979

icsd-424636-10-[MnGa4]

-2.0854

-2.08529

icsd-639148-10-[NiHg4]

-2.0854

-2.08529

icsd-108762-10-[Hg4Pt]

-2.0854

-2.08529

icsd-97006-10-[InMg2]

-2.0827

-2.07934

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

-2.04044

-2.04066

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

-1.99505

-1.99643

icsd-246555-10-[Co2Nd]

-1.93022

-1.92989

icsd-58745-01-[Fe6Ge6Mg]

-1.8222

-1.78579

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.046

7.171

7.171

7.171

90.0

90.0

90.0

DFT

25.491

7.416

7.416

7.416

90.0

90.0

90.0

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

1

2

3

4

5

6

74.4

3.6

3.6

0.0

0.0

0.0

3.6

74.4

3.6

0.0

0.0

0.0

3.6

3.6

74.4

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.337

5.645

5.645

5.832

90.0

90.0

133.85

DFT

21.699

4.973

4.973

6.079

90.0

90.0

120.0

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

1

2

3

4

5

6

106.9

35.4

15.8

0.0

0.0

7.5

35.4

117.9

36.2

0.0

0.0

-1.8

15.8

36.2

93.7

0.0

0.0

10.6

0.0

0.0

0.0

47.0

9.1

0.0

0.0

0.0

0.0

9.1

29.4

0.0

7.5

-1.8

10.6

0.0

0.0

38.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.046

3.585

5.071

3.585

90.0

90.0

135.0

DFT

28.007

3.585

3.585

5.032

90.0

90.0

120.0

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

1

2

3

4

5

6

74.4

3.6

3.6

0.0

0.0

0.0

3.6

74.4

3.6

0.0

0.0

0.0

3.6

3.6

74.4

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.729

6.698

6.698

4.62

90.0

90.0

90.0

DFT

20.316

6.691

6.691

4.538

90.0

90.0

90.0

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

1

2

3

4

5

6

88.2

10.6

27.9

0.0

0.0

0.0

10.6

88.2

27.9

0.0

0.0

0.0

27.9

27.9

64.4

0.0

0.0

0.0

0.0

0.0

0.0

25.2

0.0

0.0

0.0

0.0

0.0

0.0

25.2

0.0

0.0

0.0

0.0

0.0

0.0

1.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.106

7.925

7.925

7.925

90.0

90.0

90.0

DFT

31.047

7.92

7.92

7.92

90.0

90.0

90.0

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

1

2

3

4

5

6

67.8

47.6

47.6

0.0

0.0

0.0

47.6

67.8

47.6

0.0

0.0

0.0

47.6

47.6

67.8

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

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

23.046

3.585

3.585

3.585

90.0

90.0

90.0

DFT

25.588

3.713

3.713

3.713

90.0

90.0

90.0

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

1

2

3

4

5

6

74.4

3.6

3.6

0.0

0.0

0.0

3.6

74.4

3.6

0.0

0.0

0.0

3.6

3.6

74.4

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.645

4.283

4.283

4.283

90.0

90.0

90.0

DFT

19.855

4.298

4.298

4.298

90.0

90.0

90.0

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

1

2

3

4

5

6

135.4

25.6

25.6

0.0

0.0

0.0

25.6

135.4

25.6

0.0

0.0

0.0

25.6

25.6

135.4

0.0

0.0

0.0

0.0

0.0

0.0

66.1

0.0

0.0

0.0

0.0

0.0

0.0

66.1

0.0

0.0

0.0

0.0

0.0

0.0

66.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.562

4.312

4.312

7.28

90.0

90.0

90.0

DFT

23.536

4.343

4.343

7.486

90.0

90.0

90.0

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

1

2

3

4

5

6

116.9

44.8

48.6

0.0

0.0

0.0

44.8

116.9

48.6

0.0

0.0

0.0

48.6

48.6

108.6

0.0

0.0

0.0

0.0

0.0

0.0

34.0

0.0

0.0

0.0

0.0

0.0

0.0

34.0

0.0

0.0

0.0

0.0

0.0

0.0

50.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.259

5.598

5.598

16.468

90.0

90.0

90.0

DFT

31.354

5.28

5.28

17.998

90.0

90.0

90.0

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

1

2

3

4

5

6

62.4

13.6

30.2

0.0

0.0

0.0

13.6

62.4

30.2

0.0

0.0

0.0

30.2

30.2

51.9

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

12.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.697

6.051

6.051

6.051

90.0

90.0

90.0

DFT

27.613

6.045

6.045

6.045

90.0

90.0

90.0

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

1

2

3

4

5

6

-26.2

76.9

76.9

0.0

0.0

0.0

76.9

-26.2

76.9

0.0

0.0

0.0

76.9

76.9

-26.2

0.0

0.0

0.0

0.0

0.0

0.0

-333896.9

0.0

0.0

0.0

0.0

0.0

0.0

-333899.2

0.0

0.0

0.0

0.0

0.0

0.0

-333896.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.475

10.371

7.012

3.365

90.0

90.0

90.0

DFT

26.935

8.822

8.822

3.461

90.0

90.0

90.0

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

1

2

3

4

5

6

77.2

30.1

18.4

0.0

0.0

0.0

30.1

89.0

30.7

0.0

0.0

0.0

18.4

30.7

43.2

0.0

0.0

0.0

0.0

0.0

0.0

13.6

0.0

0.0

0.0

0.0

0.0

0.0

18.4

0.0

0.0

0.0

0.0

0.0

0.0

27.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.969

6.677

6.677

4.552

90.0

90.0

120.0

DFT

20.954

6.456

6.456

4.644

90.0

90.0

120.0

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

1

2

3

4

5

6

28.7

10.3

24.7

0.0

0.0

0.0

10.3

28.7

24.7

0.0

0.0

0.0

24.7

24.7

119.0

0.0

0.0

0.0

0.0

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

41.8

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

30.315

4.089

15.204

8.778

90.0

90.0

90.0

DFT

31.332

4.06

15.505

8.96

90.0

90.0

90.0

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

1

2

3

4

5

6

63.1

45.9

45.9

0.0

0.0

0.0

45.9

68.8

33.1

0.0

0.0

0.0

45.9

33.1

68.8

0.0

0.0

0.0

0.0

0.0

0.0

17.8

0.0

0.0

0.0

0.0

0.0

0.0

28.0

0.0

0.0

0.0

0.0

0.0

0.0

28.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.533

4.709

4.709

8.262

90.0

90.0

90.0

DFT

32.264

4.721

4.721

8.687

90.0

90.0

90.0

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

1

2

3

4

5

6

55.2

45.9

19.9

0.0

0.0

0.0

45.9

55.2

19.9

0.0

0.0

0.0

19.9

19.9

53.8

0.0

0.0

0.0

0.0

0.0

0.0

14.1

0.0

0.0

0.0

0.0

0.0

0.0

14.1

0.0

0.0

0.0

0.0

0.0

0.0

25.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.635

7.446

7.446

5.438

90.0

90.0

120.0

DFT

31.614

7.239

7.239

5.572

90.0

90.0

120.0

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

1

2

3

4

5

6

34.0

30.0

23.9

0.0

0.0

0.0

30.0

34.0

23.9

0.0

0.0

0.0

23.9

23.9

55.9

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

2.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.446

7.163

7.163

11.322

90.0

90.0

120.0

DFT

31.688

7.172

7.172

11.381

90.0

90.0

120.0

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

1

2

3

4

5

6

30.0

14.4

9.2

0.0

0.0

0.0

14.4

30.0

9.2

0.0

0.0

0.0

9.2

9.2

57.8

0.0

0.0

0.0

0.0

0.0

0.0

13.2

0.0

0.0

0.0

0.0

0.0

0.0

13.2

0.0

0.0

0.0

0.0

0.0

0.0

7.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.888

7.174

7.174

4.182

90.0

90.0

87.24

DFT

23.456

8.683

8.683

3.233

90.0

90.0

120.0

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

1

2

3

4

5

6

65.0

27.7

39.0

0.0

0.0

7.0

27.7

63.6

39.2

0.0

0.0

6.8

39.0

39.2

85.0

0.0

0.0

-1.8

0.0

0.0

0.0

30.5

0.5

0.0

0.0

0.0

0.0

0.5

30.5

0.0

7.0

6.8

-1.8

0.0

0.0

20.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.697

8.791

6.713

5.677

90.0

90.0

77.44

DFT

33.897

7.906

7.906

5.423

90.0

90.0

90.0

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

1

2

3

4

5

6

65.3

28.5

18.2

0.0

0.0

-1.4

28.5

56.7

26.4

0.0

0.0

6.2

18.2

26.4

68.8

0.0

0.0

-6.5

0.0

0.0

0.0

22.5

-2.9

0.0

0.0

0.0

0.0

-2.9

13.4

0.0

-1.4

6.2

-6.5

0.0

0.0

27.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.529

5.682

5.682

9.24

90.0

90.0

120.0

DFT

21.508

5.67

5.67

9.27

90.0

90.0

120.0

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

1

2

3

4

5

6

116.2

21.3

20.8

0.0

0.0

0.0

21.3

116.2

20.8

0.0

0.0

0.0

20.8

20.8

87.0

0.0

0.0

0.0

0.0

0.0

0.0

35.4

0.0

0.0

0.0

0.0

0.0

0.0

35.4

0.0

0.0

0.0

0.0

0.0

0.0

47.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.037

5.933

5.933

8.867

90.0

90.0

120.0

DFT

30.253

5.923

5.923

8.961

90.0

90.0

120.0

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

1

2

3

4

5

6

67.2

49.6

28.6

0.0

0.0

0.0

49.6

67.2

28.6

0.0

0.0

0.0

28.6

28.6

94.0

0.0

0.0

0.0

0.0

0.0

0.0

-31.7

0.0

0.0

0.0

0.0

0.0

0.0

-31.7

0.0

0.0

0.0

0.0

0.0

0.0

8.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.106

7.925

7.925

7.925

90.0

90.0

90.0

DFT

31.082

7.923

7.923

7.923

90.0

90.0

90.0

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

1

2

3

4

5

6

67.8

47.6

47.6

0.0

0.0

0.0

47.6

67.8

47.6

0.0

0.0

0.0

47.6

47.6

67.8

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.278

5.467

5.467

6.787

90.0

90.0

120.0

DFT

30.059

5.461

5.461

6.982

90.0

90.0

120.0

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

1

2

3

4

5

6

62.9

30.9

15.3

0.0

0.0

0.0

30.9

62.9

15.3

0.0

0.0

0.0

15.3

15.3

82.8

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

16.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.995

4.986

4.986

4.986

90.0

90.0

90.0

DFT

31.747

5.026

5.026

5.026

90.0

90.0

90.0

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

1

2

3

4

5

6

25.1

14.5

14.5

0.0

0.0

0.0

14.5

25.1

14.5

0.0

0.0

0.0

14.5

14.5

25.1

0.0

0.0

0.0

0.0

0.0

0.0

26.6

0.0

0.0

0.0

0.0

0.0

0.0

26.6

0.0

0.0

0.0

0.0

0.0

0.0

26.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.552

3.534

3.534

9.817

90.0

90.0

120.0

DFT

27.6

3.585

3.585

9.916

90.0

90.0

120.0

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

1

2

3

4

5

6

43.0

34.9

33.8

0.0

0.0

0.0

34.9

43.0

33.8

0.0

0.0

0.0

33.8

33.8

114.8

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

4.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.577

4.313

4.313

8.851

90.0

90.0

90.0

DFT

20.605

4.315

4.315

8.852

90.0

90.0

90.0

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

1

2

3

4

5

6

100.4

43.3

32.0

0.0

0.0

0.0

43.3

100.4

32.0

0.0

0.0

0.0

32.0

32.0

55.0

0.0

0.0

0.0

0.0

0.0

0.0

25.1

0.0

0.0

0.0

0.0

0.0

0.0

25.1

0.0

0.0

0.0

0.0

0.0

0.0

57.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.686

8.026

8.026

4.453

90.0

90.0

90.0

DFT

29.582

8.558

8.558

4.039

90.0

90.0

90.0

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

1

2

3

4

5

6

83.9

43.9

51.5

0.0

0.0

0.0

43.9

83.9

51.5

0.0

0.0

0.0

51.5

51.5

82.1

0.0

0.0

0.0

0.0

0.0

0.0

36.6

0.0

0.0

0.0

0.0

0.0

0.0

36.6

0.0

0.0

0.0

0.0

0.0

0.0

28.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.396

6.238

8.39

7.335

90.0

90.0

101.06

DFT

32.076

7.353

7.353

8.22

90.0

90.0

120.0

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

1

2

3

4

5

6

39.4

18.7

22.4

0.0

0.0

-2.6

18.7

62.5

23.4

0.0

0.0

2.0

22.4

23.4

62.1

0.0

0.0

10.5

0.0

0.0

0.0

15.3

7.4

0.0

0.0

0.0

0.0

7.4

13.2

0.0

-2.6

2.0

10.5

0.0

0.0

14.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.138

6.187

4.41

8.202

90.0

85.09

110.88

DFT

23.723

5.407

5.407

8.433

90.0

90.0

120.0

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

1

2

3

4

5

6

107.8

49.6

32.0

-1.7

-1.4

-20.3

49.6

116.3

30.3

4.2

7.8

16.4

32.0

30.3

114.4

-4.6

-12.0

1.0

-1.7

4.2

-4.6

20.5

-1.4

-0.5

-1.4

7.8

-12.0

-1.4

17.4

-5.2

-20.3

16.4

1.0

-0.5

-5.2

35.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.405

7.309

7.309

7.309

90.0

90.0

90.0

DFT

25.195

7.387

7.387

7.387

90.0

90.0

90.0

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

1

2

3

4

5

6

3.1

28.2

28.2

0.0

0.0

0.0

28.2

3.1

28.2

0.0

0.0

0.0

28.2

28.2

3.1

0.0

0.0

0.0

0.0

0.0

0.0

-58.7

0.0

0.0

0.0

0.0

0.0

0.0

-58.7

0.0

0.0

0.0

0.0

0.0

0.0

-58.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.642

6.15

6.15

9.593

90.0

90.0

120.0

DFT

20.027

6.147

6.147

9.792

90.0

90.0

120.0

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

1

2

3

4

5

6

97.8

8.6

16.1

0.0

0.0

0.0

8.6

97.8

16.1

0.0

0.0

0.0

16.1

16.1

117.6

0.0

0.0

0.0

0.0

0.0

0.0

53.0

0.0

0.0

0.0

0.0

0.0

0.0

53.0

0.0

0.0

0.0

0.0

0.0

0.0

44.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.154

4.314

4.314

17.33

90.0

90.0

90.0

DFT

20.325

4.353

4.353

17.162

90.0

90.0

90.0

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

1

2

3

4

5

6

113.1

33.7

26.5

0.0

0.0

0.0

33.7

113.1

26.5

0.0

0.0

0.0

26.5

26.5

69.8

0.0

0.0

0.0

0.0

0.0

0.0

44.6

0.0

0.0

0.0

0.0

0.0

0.0

44.6

0.0

0.0

0.0

0.0

0.0

0.0

61.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.046

3.585

3.585

3.585

90.0

90.0

90.0

DFT

25.506

3.709

3.709

3.709

90.0

90.0

90.0

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

1

2

3

4

5

6

74.4

3.6

3.6

0.0

0.0

0.0

3.6

74.4

3.6

0.0

0.0

0.0

3.6

3.6

74.4

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.347

6.646

6.646

6.646

90.0

90.0

90.0

DFT

20.47

6.893

6.893

6.893

90.0

90.0

90.0

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

1

2

3

4

5

6

28.8

16.0

16.0

0.0

0.0

0.0

16.0

28.8

16.0

0.0

0.0

0.0

16.0

16.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

64.2

0.0

0.0

0.0

0.0

0.0

0.0

64.2

0.0

0.0

0.0

0.0

0.0

0.0

64.2