pair-50 (Sr-Pb-2022-06-12)

Energy distribution

../../../../_images/distribution1039.png

Convex hull (formation energy)

../../../../_images/convex1039.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Sr

0.3333

-0.4922

icsd-638227-01-[Fluorite-CaF2]

0.3333

-0.4922

icsd-248490-01-[Pt2Si]

0.3333

-0.4922

icsd-169457-01-[ZrH2]

0.5

-0.5005

icsd-42428-01-[Fe3Pt]

0.5

-0.5005

icsd-108707-01-[HgMn]

0.5

-0.5005

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

0.5

-0.5005

icsd-59508-01-[AuCu]

0.5

-0.5005

icsd-106325-01-[BiIn]

0.6667

-0.4144

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

0.6667

-0.4144

icsd-105948-01-[InNi2]

0.75

-0.3517

icsd-181127-10-[Auricupride-AuCu3]

0.75

-0.3517

icsd-609153-01-[AlPt3]

0.75

-0.3517

icsd-69199-01-[U3Si]

0.75

-0.3517

icsd-99787-10-[Fe3Pt]

0.75

-0.3517

icsd-648572-01-[CuInPt2]

1.0

0.0

Pb

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-sep1039.png

Prototype structure energy

../../../../_images/icsd-pred1039.png

Phonon density of states

../../../../_images/dos1039.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-69199-01-[U3Si]

-2.98864

-2.99183

icsd-609153-01-[AlPt3]

-2.98862

-2.99183

icsd-181127-10-[Auricupride-AuCu3]

-2.98861

-2.99188

icsd-99787-10-[Fe3Pt]

-2.98861

-2.99188

icsd-648572-01-[CuInPt2]

-2.98861

-2.99188

icsd-649037-01-[Ni3Ti]

-2.97666

-2.9781

icsd-416747-01-[Al3Zr]

-2.95895

-2.96013

icsd-640726-10-[CuSmP2]

-2.95894

-2.96013

icsd-643301-01-[Au3Cd]

-2.95893

-2.96014

icsd-260285-01-[UCl3]

-2.95353

-2.95392

icsd-104506-01-[Ni3Sn]

-2.95344

-2.95417

icsd-105521-10-[Al5W]

-2.93945

-2.94005

icsd-105191-01-[Al3Ti]

-2.93737

-2.93695

icsd-420250-01-[LiPd2Tl]

-2.93737

-2.93695

icsd-155842-10-[Co5Fe11]

-2.91742

-2.8984

icsd-107998-10-[MoNi4]

-2.90943

-2.92144

icsd-150584-10-[Fe13Ge3]

-2.90302

-2.89366

icsd-58745-01-[Fe6Ge6Mg]

-2.89618

-2.90412

icsd-246555-10-[Co2Nd]

-2.88585

-2.89007

icsd-189695-01-[CuHg2Ti]

-2.88393

-2.85422

icsd-188260-10-[Heusler-AlCu2Mn]

-2.88393

-2.85422

icsd-59586-01-[Pd5Th3]

-2.88373

-2.88313

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

-2.88124

-2.87545

icsd-97006-10-[InMg2]

-2.8623

-2.86424

icsd-42773-10-[IrGe4]

-2.8529

-2.86481

icsd-409859-10-[La2Sb]

-2.84961

-2.84996

icsd-103995-01-[Ga3Ti2]

-2.8466

-2.84007

icsd-105948-01-[InNi2]

-2.83324

-2.8372

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

-2.83324

-2.8372

icsd-610464-10-[PbClF/Cu2Sb]

-2.83119

-2.82144

icsd-635642-01-[Hg5Mn2]

-2.82076

-2.81328

icsd-58607-10-[Au2Ti]

-2.82051

-2.82038

icsd-652553-10-[AlCr2-MoSi2]

-2.8205

-2.82038

icsd-58471-01-[CuZr2]

-2.82048

-2.82038

icsd-105726-01-[Pd5Ti3]

-2.81453

-2.81362

icsd-648748-10-[Pd4Se]

-2.81305

-2.8143

icsd-629380-10-[Al3Os2]

-2.81158

-2.81302

icsd-16504-01-[CrSi2]

-2.81149

-2.8007

icsd-611176-01-[Fe2P]

-2.80955

-2.82124

icsd-42428-01-[Fe3Pt]

-2.79558

-2.79944

icsd-106325-01-[BiIn]

-2.79551

-2.7994

icsd-108707-01-[HgMn]

-2.79549

-2.79882

icsd-59508-01-[AuCu]

-2.79549

-2.79882

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

-2.79549

-2.79882

icsd-167735-10-[Ru2B3]

-2.78994

-2.79169

icsd-102712-01-[CoU]

-2.78841

-2.79214

icsd-650527-01-[CsCl]

-2.78841

-2.79125

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

-2.77844

-2.77747

icsd-639879-10-[In5In4]

-2.77643

-2.78161

icsd-659829-01-[Al2Li3]

-2.77232

-2.78697

icsd-30446-01-[Fe2B]

-2.73721

-2.73242

icsd-618295-01-[MoC1-x]

-2.73635

-2.73257

icsd-16606-01-[Nb3Te4]

-2.72825

-2.76795

icsd-239-10-[Cu3Se2]

-2.72529

-2.72681

icsd-106786-10-[Hg2Pt]

-2.72322

-2.72329

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

-2.70688

-2.70813

icsd-5258-01-[FeSi2]

-2.69651

-2.69591

icsd-639879-01-[In5In4]

-2.67037

-2.67275

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

-2.66501

-2.66866

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

-2.66501

-2.66866

icsd-639037-01-[HgIn]

-2.66501

-2.66866

icsd-635060-01-[Fersilicite-FeSi]

-2.66486

-2.64789

icsd-611457-01-[NbAs]

-2.66434

-2.66646

icsd-105636-01-[PbU]

-2.66434

-2.66646

icsd-618702-01-[ScTe]

-2.66364

-2.66455

icsd-611618-01-[TiAs]

-2.66364

-2.66455

icsd-168897-01-[LaI]

-2.66232

-2.65971

icsd-626692-01-[Nickeline-NiAs]

-2.66232

-2.65971

icsd-629406-10-[Cu4Ti3]

-2.66186

-2.65432

icsd-185626-10-[Al3Ni2]

-2.65503

-2.66

icsd-659856-01-[LiPt]

-2.64905

-2.64826

icsd-644708-01-[WC]

-2.64905

-2.64826

icsd-55492-01-[BaPt]

-2.64602

-2.65048

icsd-639227-10-[Si2U3]

-2.63486

-2.6378

icsd-639227-01-[Si2U3]

-2.63157

-2.63982

icsd-73839-10-[Ni3S2]

-2.62844

-2.6271

icsd-185626-01-[Al3Ni2]

-2.61133

-2.54784

icsd-100654-01-[BiSe]

-2.5778

-2.57745

icsd-635208-10-[CoGa3]

-2.57691

-2.58582

icsd-169457-10-[ZrH2]

-2.57575

-2.57799

icsd-248490-10-[Pt2Si]

-2.57572

-2.57813

icsd-638227-10-[Fluorite-CaF2]

-2.57547

-2.57977

icsd-16606-10-[Nb3Te4]

-2.56525

-2.553

icsd-629380-01-[Al3Os2]

-2.56059

-2.57051

icsd-103995-10-[Ga3Ti2]

-2.55669

-2.556

icsd-105948-10-[InNi2]

-2.55641

-2.56573

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

-2.55641

-2.56573

icsd-59586-10-[Pd5Th3]

-2.55102

-2.54993

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

-2.54935

-2.54503

icsd-638227-01-[Fluorite-CaF2]

-2.54758

-2.54831

icsd-248490-01-[Pt2Si]

-2.54757

-2.54831

icsd-169457-01-[ZrH2]

-2.54677

-2.54835

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

-2.54014

-2.54605

icsd-239-01-[Cu3Se2]

-2.53797

-2.53535

icsd-105726-10-[Pd5Ti3]

-2.51409

-2.51634

icsd-103775-01-[NaTl]

-2.49566

-2.4952

icsd-240119-01-[AlLi]

-2.49566

-2.49513

icsd-610464-01-[PbClF/Cu2Sb]

-2.48265

-2.5113

icsd-424636-10-[MnGa4]

-2.48158

-2.48196

icsd-108762-10-[Hg4Pt]

-2.48158

-2.48196

icsd-639148-10-[NiHg4]

-2.48158

-2.48196

icsd-629406-01-[Cu4Ti3]

-2.47868

-2.48168

icsd-30446-10-[Fe2B]

-2.47865

-2.4847

icsd-409859-01-[La2Sb]

-2.45874

-2.4506

icsd-652553-01-[AlCr2-MoSi2]

-2.4263

-2.4254

icsd-58607-01-[Au2Ti]

-2.42621

-2.4254

icsd-58471-10-[CuZr2]

-2.42615

-2.4254

icsd-181788-01-[NaCl]

-2.41402

-2.41843

icsd-42472-01-[CoO]

-2.414

-2.41854

icsd-106786-01-[Hg2Pt]

-2.40743

-2.41778

icsd-73839-01-[Ni3S2]

-2.37871

-2.43108

icsd-155842-01-[Co5Fe11]

-2.37023

-2.36312

icsd-659829-10-[Al2Li3]

-2.35707

-2.34261

icsd-16504-10-[CrSi2]

-2.3535

-2.349

icsd-5258-10-[FeSi2]

-2.34105

-2.34554

icsd-161109-01-[CoSn]

-2.32934

-2.34379

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

-2.30333

-2.30381

icsd-104506-10-[Ni3Sn]

-2.2689

-2.27116

icsd-260285-10-[UCl3]

-2.26889

-2.27116

icsd-649037-10-[Ni3Ti]

-2.25969

-2.26359

icsd-69199-10-[U3Si]

-2.25425

-2.25715

icsd-609153-10-[AlPt3]

-2.25425

-2.25714

icsd-181127-01-[Auricupride-AuCu3]

-2.25424

-2.25718

icsd-648572-10-[CuInPt2]

-2.25424

-2.25718

icsd-99787-01-[Fe3Pt]

-2.25424

-2.25718

icsd-635642-10-[Hg5Mn2]

-2.2378

-2.22959

icsd-416747-10-[Al3Zr]

-2.22051

-2.20096

icsd-640726-01-[CuSmP2]

-2.22051

-2.20096

icsd-643301-10-[Au3Cd]

-2.21951

-2.20096

icsd-635208-01-[CoGa3]

-2.1866

-2.18275

icsd-105191-10-[Al3Ti]

-2.16811

-2.16717

icsd-420250-10-[LiPd2Tl]

-2.16811

-2.16717

icsd-189695-10-[CuHg2Ti]

-2.12728

-2.13377

icsd-188260-01-[Heusler-AlCu2Mn]

-2.12728

-2.13377

icsd-107998-01-[MoNi4]

-2.1131

-2.10922

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

-2.10235

-2.10259

icsd-42773-01-[IrGe4]

-2.08944

-2.08755

icsd-648748-01-[Pd4Se]

-2.07434

-2.06394

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

-2.05782

-2.05795

icsd-167735-01-[Ru2B3]

-1.99977

-2.00792

icsd-150584-01-[Fe13Ge3]

-1.96148

-1.9782

icsd-108762-01-[Hg4Pt]

-1.93695

-1.9298

icsd-639148-01-[NiHg4]

-1.93695

-1.9298

icsd-424636-01-[MnGa4]

-1.93695

-1.9298

icsd-105521-01-[Al5W]

-1.91572

-1.91545

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

-1.90176

-1.90162

icsd-246555-01-[Co2Nd]

-1.85475

-1.85452

icsd-97006-01-[InMg2]

-1.84881

-1.85524

icsd-58745-10-[Fe6Ge6Mg]

-1.50848

-1.55488

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

34.683

8.218

8.218

8.218

90.0

90.0

90.0

DFT

35.5

8.282

8.282

8.282

90.0

90.0

90.0

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

1

2

3

4

5

6

35.0

31.8

31.8

0.0

0.0

0.0

31.8

35.0

31.8

0.0

0.0

0.0

31.8

31.8

35.0

0.0

0.0

0.0

0.0

0.0

0.0

18.8

0.0

0.0

0.0

0.0

0.0

0.0

18.8

0.0

0.0

0.0

0.0

0.0

0.0

18.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.963

5.832

5.832

7.733

90.0

90.0

120.0

DFT

38.06

5.811

5.811

7.81

90.0

90.0

120.0

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

1

2

3

4

5

6

79.7

46.9

40.1

0.0

0.0

0.0

46.9

79.7

40.1

0.0

0.0

0.0

40.1

40.1

72.2

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

16.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.272

4.0

4.0

5.379

90.0

90.0

120.0

DFT

37.56

4.039

4.039

5.318

90.0

90.0

120.0

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

1

2

3

4

5

6

37.4

24.1

28.4

0.0

0.0

0.0

24.1

37.4

28.4

0.0

0.0

0.0

28.4

28.4

90.6

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

19.6

0.0

0.0

0.0

0.0

0.0

0.0

6.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

47.329

10.417

10.417

4.362

90.0

90.0

90.0

DFT

46.605

10.512

10.512

4.218

90.0

90.0

90.0

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

1

2

3

4

5

6

20.6

7.1

8.1

0.0

0.0

3.2

7.1

20.6

8.1

0.0

0.0

-3.2

8.1

8.1

32.5

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

3.2

-3.2

0.0

0.0

0.0

8.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.755

4.926

4.926

10.469

90.0

90.0

90.0

DFT

32.515

5.001

5.001

10.401

90.0

90.0

90.0

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

1

2

3

4

5

6

64.7

14.8

25.6

0.0

0.0

0.0

14.8

64.7

25.6

0.0

0.0

0.0

25.6

25.6

47.9

0.0

0.0

0.0

0.0

0.0

0.0

17.4

0.0

0.0

0.0

0.0

0.0

0.0

17.4

0.0

0.0

0.0

0.0

0.0

0.0

30.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.338

4.135

4.135

4.135

90.0

90.0

90.0

DFT

35.501

4.141

4.141

4.141

90.0

90.0

90.0

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

1

2

3

4

5

6

41.2

36.5

36.5

0.0

0.0

0.0

36.5

41.2

36.5

0.0

0.0

0.0

36.5

36.5

41.2

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

24.2

0.0

0.0

0.0

0.0

0.0

0.0

24.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

39.638

5.412

5.412

5.412

90.0

90.0

90.0

DFT

40.046

5.431

5.431

5.431

90.0

90.0

90.0

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

1

2

3

4

5

6

45.0

18.9

18.9

0.0

0.0

0.0

18.9

45.0

18.9

0.0

0.0

0.0

18.9

18.9

45.0

0.0

0.0

0.0

0.0

0.0

0.0

20.6

0.0

0.0

0.0

0.0

0.0

0.0

20.6

0.0

0.0

0.0

0.0

0.0

0.0

20.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

41.423

5.353

5.353

8.673

90.0

90.0

90.0

DFT

41.633

5.353

5.353

8.716

90.0

90.0

90.0

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

1

2

3

4

5

6

32.8

23.0

19.2

0.0

0.0

0.0

23.0

32.8

19.2

0.0

0.0

0.0

19.2

19.2

60.4

0.0

0.0

0.0

0.0

0.0

0.0

10.2

0.0

0.0

0.0

0.0

0.0

0.0

10.2

0.0

0.0

0.0

0.0

0.0

0.0

15.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.472

4.95

4.95

20.548

90.0

90.0

90.0

DFT

32.258

5.024

5.024

20.445

90.0

90.0

90.0

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

1

2

3

4

5

6

58.6

7.6

14.8

0.0

0.0

0.0

7.6

58.6

14.8

0.0

0.0

0.0

14.8

14.8

38.0

0.0

0.0

0.0

0.0

0.0

0.0

18.8

0.0

0.0

0.0

0.0

0.0

0.0

18.8

0.0

0.0

0.0

0.0

0.0

0.0

30.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.052

6.607

6.607

6.607

90.0

90.0

90.0

DFT

36.888

6.658

6.658

6.658

90.0

90.0

90.0

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

1

2

3

4

5

6

24.6

28.1

28.1

0.0

0.0

0.0

28.1

24.6

28.1

0.0

0.0

0.0

28.1

28.1

24.6

0.0

0.0

0.0

0.0

0.0

0.0

-116910.9

0.0

0.0

0.0

0.0

0.0

0.0

-116910.9

0.0

0.0

0.0

0.0

0.0

0.0

-116910.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

39.564

9.003

9.003

4.882

90.0

90.0

90.0

DFT

39.243

8.931

8.931

4.92

90.0

90.0

90.0

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

1

2

3

4

5

6

49.9

30.8

25.4

0.0

0.0

0.0

30.8

49.9

25.4

0.0

0.0

0.0

25.4

25.4

25.9

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

15.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

38.804

7.778

7.778

5.925

90.0

90.0

120.0

DFT

39.903

7.769

7.769

6.107

90.0

90.0

120.0

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

1

2

3

4

5

6

45362.4

22676.7

22836.6

0.0

0.0

22660.1

22676.7

29.5

22678.4

0.0

0.0

22659.7

22836.6

22678.4

356.0

0.0

0.0

155.7

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

22660.1

22659.7

155.7

0.0

0.0

10.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.015

4.917

17.885

7.372

90.0

90.0

90.0

DFT

36.636

4.904

18.423

7.299

90.0

90.0

90.0

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

1

2

3

4

5

6

36.9

19.9

17.7

0.0

0.0

0.0

19.9

28.6

12.9

0.0

0.0

0.0

17.7

12.9

45.9

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

14.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.947

5.03

5.03

7.814

90.0

90.0

90.0

DFT

36.852

5.128

5.128

8.408

90.0

90.0

90.0

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

1

2

3

4

5

6

46.5

16.1

21.2

0.0

0.0

0.0

16.1

46.5

21.2

0.0

0.0

0.0

21.2

21.2

70.2

0.0

0.0

0.0

0.0

0.0

0.0

4.2

0.0

0.0

0.0

0.0

0.0

0.0

4.2

0.0

0.0

0.0

0.0

0.0

0.0

24.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.666

7.611

7.344

5.501

90.0

90.0

118.84

DFT

32.785

7.148

7.148

5.927

90.0

90.0

120.0

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

1

2

3

4

5

6

39.2

30.9

20.0

0.0

0.0

3.0

30.9

37.7

19.7

0.0

0.0

-1.8

20.0

19.7

50.4

0.0

0.0

0.2

0.0

0.0

0.0

17.2

0.8

0.0

0.0

0.0

0.0

0.8

18.1

0.0

3.0

-1.8

0.2

0.0

0.0

6.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.347

7.239

7.239

11.406

90.0

90.0

120.0

DFT

32.496

7.173

7.173

11.668

90.0

90.0

120.0

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

1

2

3

4

5

6

39.6

11.5

13.3

0.0

0.0

0.0

11.5

39.6

13.3

0.0

0.0

0.0

13.3

13.3

45.1

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

17.8

0.0

0.0

0.0

0.0

0.0

0.0

14.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.088

8.111

8.111

4.878

90.0

90.0

90.0

DFT

33.272

8.436

8.436

4.675

90.0

90.0

90.0

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

1

2

3

4

5

6

38.6

25.1

18.8

0.0

0.0

-3.0

25.1

38.6

18.8

0.0

0.0

3.0

18.8

18.8

32.9

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

-3.0

3.0

0.0

0.0

0.0

5.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

42.021

7.207

10.674

8.008

90.0

90.0

125.06

DFT

42.809

7.266

7.266

11.237

90.0

90.0

120.0

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

1

2

3

4

5

6

33.8

24.9

15.5

0.0

0.0

4.4

24.9

44.1

14.8

0.0

0.0

-0.2

15.5

14.8

39.3

0.0

0.0

-4.1

0.0

0.0

0.0

13.4

-5.3

0.0

0.0

0.0

0.0

-5.3

10.0

0.0

4.4

-0.2

-4.1

0.0

0.0

14.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.052

7.068

5.218

9.205

90.0

90.0

111.66

DFT

34.458

6.213

6.213

9.276

90.0

90.0

120.0

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

1

2

3

4

5

6

22.4

-7140.0

23.4

21.4

-9.3

19.4

-7140.0

-4285.5

-18843.8

435.9

1127.4

-2382.6

23.4

-18843.8

57.8

-1.9

-5.1

2.6

21.4

435.9

-1.9

1717.5

3165.7

-22.1

-9.3

1127.4

-5.1

3165.7

4486.3

7.6

19.4

-2382.6

2.6

-22.1

7.6

-19.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

34.368

8.193

8.193

8.193

90.0

90.0

90.0

DFT

33.565

8.128

8.128

8.128

90.0

90.0

90.0

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

1

2

3

4

5

6

51.4

46.5

46.5

0.0

0.0

0.0

46.5

51.4

46.5

0.0

0.0

0.0

46.5

46.5

51.4

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

34.372

6.245

5.151

7.037

90.0

90.0

114.36

DFT

34.085

5.816

5.816

6.982

90.0

90.0

120.0

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

1

2

3

4

5

6

73.4

19.8

19.5

0.0

0.0

-1.5

19.8

64.1

23.8

0.0

0.0

6.8

19.5

23.8

70.0

0.0

0.0

-2.4

0.0

0.0

0.0

20.9

-2.0

0.0

0.0

0.0

0.0

-2.0

17.4

0.0

-1.5

6.8

-2.4

0.0

0.0

23.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.735

4.972

4.972

4.972

90.0

90.0

90.0

DFT

32.124

5.046

5.046

5.046

90.0

90.0

90.0

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

1

2

3

4

5

6

54.9

2.9

2.9

0.0

0.0

0.0

2.9

54.9

2.9

0.0

0.0

0.0

2.9

2.9

54.9

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

29.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

38.014

4.075

4.075

10.571

90.0

90.0

120.0

DFT

38.017

4.087

4.087

10.512

90.0

90.0

120.0

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

1

2

3

4

5

6

31.7

26.6

31.9

0.0

0.0

0.0

26.6

31.7

31.9

0.0

0.0

0.0

31.9

31.9

90.6

0.0

0.0

0.0

0.0

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

2.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

42.225

5.402

5.402

11.577

90.0

90.0

90.0

DFT

40.785

5.503

5.503

10.773

90.0

90.0

90.0

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

1

2

3

4

5

6

16.7

54.8

17.2

0.0

0.0

0.0

54.8

16.7

17.2

0.0

0.0

0.0

17.2

17.2

23.1

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

23.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.779

10.031

10.031

3.655

90.0

90.0

90.0

DFT

37.377

9.629

9.629

4.032

90.0

90.0

90.0

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

1

2

3

4

5

6

-196.7

254.7

20.0

0.0

0.0

0.0

254.7

-196.7

20.0

0.0

0.0

0.0

20.0

20.0

72.2

0.0

0.0

0.0

0.0

0.0

0.0

14.5

0.0

0.0

0.0

0.0

0.0

0.0

14.5

0.0

0.0

0.0

0.0

0.0

0.0

16.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.4

6.664

6.664

11.046

90.0

90.0

120.0

DFT

35.009

6.649

6.649

10.972

90.0

90.0

120.0

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

1

2

3

4

5

6

39.5

16.3

18.6

0.0

0.0

0.0

16.3

39.5

18.6

0.0

0.0

0.0

18.6

18.6

46.4

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

11.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

41.07

7.41

5.585

9.643

90.0

90.0

112.14

DFT

39.08

6.375

6.375

9.994

90.0

90.0

120.0

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

1

2

3

4

5

6

36.0

15.4

10.9

0.0

0.0

-7.9

15.4

44.1

13.3

0.0

0.0

3.9

10.9

13.3

48.4

0.0

0.0

-1.2

0.0

0.0

0.0

-9822.7

-16987.1

0.0

0.0

0.0

0.0

-16987.1

-24143.2

0.0

-7.9

3.9

-1.2

0.0

0.0

12.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.053

8.324

8.324

8.324

90.0

90.0

90.0

DFT

36.825

8.383

8.383

8.383

90.0

90.0

90.0

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

1

2

3

4

5

6

11.4

19.0

19.0

0.0

0.0

0.0

19.0

11.4

19.0

0.0

0.0

0.0

19.0

19.0

11.4

0.0

0.0

0.0

0.0

0.0

0.0

5.0

0.0

0.0

0.0

0.0

0.0

0.0

5.0

0.0

0.0

0.0

0.0

0.0

0.0

5.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

39.148

7.709

7.709

12.17

90.0

90.0

120.0

DFT

39.915

7.705

7.705

12.42

90.0

90.0

120.0

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

1

2

3

4

5

6

51.6

17.5

17.7

0.0

0.0

0.0

17.5

51.6

17.7

0.0

0.0

0.0

17.7

17.7

50.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

17.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

40.026

5.439

5.439

21.646

90.0

90.0

90.0

DFT

40.873

5.514

5.514

21.509

90.0

90.0

90.0

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

1

2

3

4

5

6

37.1

33.0

18.3

0.0

0.0

0.0

33.0

37.1

18.3

0.0

0.0

0.0

18.3

18.3

26.3

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

22.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.817

3.761

3.761

4.781

90.0

90.0

90.0

DFT

34.595

3.777

3.777

4.85

90.0

90.0

90.0

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

1

2

3

4

5

6

51.9

10.1

25.0

0.0

0.0

0.0

10.1

51.9

25.0

0.0

0.0

0.0

25.0

25.0

50.9

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

22.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

40.202

8.632

8.632

8.632

90.0

90.0

90.0

DFT

41.798

8.745

8.745

8.745

90.0

90.0

90.0

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

1

2

3

4

5

6

8.6

5.2

5.2

0.0

0.0

0.0

5.2

8.6

5.2

0.0

0.0

0.0

5.2

5.2

8.6

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2