gtinv-441 (Be-Sn-2022-07-21)

Energy distribution

../../../../_images/distribution267.png

Convex hull (formation energy)

../../../../_images/convex267.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Be

1.0

0.0

Sn

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-sep267.png

Prototype structure energy

../../../../_images/icsd-pred267.png

Phonon density of states

../../../../_images/dos267.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-58745-10-[Fe6Ge6Mg]

-3.38188

-3.37856

icsd-659829-10-[Al2Li3]

-3.31471

-3.3152

icsd-639879-01-[In5In4]

-3.26192

-3.26152

icsd-409859-01-[La2Sb]

-3.23924

-3.2393

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

-3.20205

-3.20186

icsd-610464-01-[PbClF/Cu2Sb]

-3.16516

-3.16435

icsd-42773-01-[IrGe4]

-3.15204

-3.15444

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

-3.14523

-3.14489

icsd-659829-01-[Al2Li3]

-3.14384

-3.14368

icsd-30446-10-[Fe2B]

-3.13872

-3.13822

icsd-104506-10-[Ni3Sn]

-3.12821

-3.12807

icsd-260285-10-[UCl3]

-3.12348

-3.1235

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

-3.1232

-3.12278

icsd-239-01-[Cu3Se2]

-3.11797

-3.11811

icsd-97006-01-[InMg2]

-3.11658

-3.11692

icsd-107998-01-[MoNi4]

-3.11117

-3.1113

icsd-73839-01-[Ni3S2]

-3.10234

-3.1072

icsd-97006-10-[InMg2]

-3.09268

-3.09262

icsd-635642-10-[Hg5Mn2]

-3.09073

-3.09191

icsd-239-10-[Cu3Se2]

-3.09009

-3.09033

icsd-16606-01-[Nb3Te4]

-3.07593

-3.07472

icsd-16606-10-[Nb3Te4]

-3.07275

-3.07394

icsd-638227-10-[Fluorite-CaF2]

-3.06709

-3.06585

icsd-248490-10-[Pt2Si]

-3.06709

-3.06614

icsd-169457-10-[ZrH2]

-3.06702

-3.06615

icsd-648748-10-[Pd4Se]

-3.06636

-3.06769

icsd-105521-01-[Al5W]

-3.06024

-3.05949

icsd-42773-10-[IrGe4]

-3.05737

-3.06136

icsd-107998-10-[MoNi4]

-3.05486

-3.05494

icsd-618295-01-[MoC1-x]

-3.05327

-3.05311

icsd-649037-10-[Ni3Ti]

-3.04545

-3.04486

icsd-150584-01-[Fe13Ge3]

-3.04178

-3.04347

icsd-643301-10-[Au3Cd]

-3.03651

-3.0364

icsd-640726-01-[CuSmP2]

-3.03649

-3.0364

icsd-416747-10-[Al3Zr]

-3.03638

-3.03638

icsd-639148-10-[NiHg4]

-3.03554

-3.03577

icsd-108762-10-[Hg4Pt]

-3.03554

-3.03577

icsd-424636-10-[MnGa4]

-3.03554

-3.03577

icsd-185626-10-[Al3Ni2]

-3.0354

-3.03575

icsd-59586-10-[Pd5Th3]

-3.03187

-3.03106

icsd-100654-01-[BiSe]

-3.02828

-3.02833

icsd-30446-01-[Fe2B]

-3.02103

-3.02088

icsd-635208-10-[CoGa3]

-3.02094

-3.02401

icsd-648748-01-[Pd4Se]

-3.01522

-3.01605

icsd-260285-01-[UCl3]

-3.00777

-3.01058

icsd-104506-01-[Ni3Sn]

-3.00775

-3.01053

icsd-106786-01-[Hg2Pt]

-3.00657

-3.00654

icsd-185626-01-[Al3Ni2]

-3.00556

-3.00691

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

-3.00411

-3.00333

icsd-629406-10-[Cu4Ti3]

-3.002

-3.00131

icsd-161109-01-[CoSn]

-3.00117

-3.00066

icsd-639227-10-[Si2U3]

-3.00069

-3.00047

icsd-103995-10-[Ga3Ti2]

-2.99588

-2.99607

icsd-246555-01-[Co2Nd]

-2.99168

-2.99149

icsd-69199-10-[U3Si]

-2.98652

-2.98747

icsd-99787-01-[Fe3Pt]

-2.98648

-2.98709

icsd-609153-10-[AlPt3]

-2.98648

-2.98741

icsd-181127-01-[Auricupride-AuCu3]

-2.98647

-2.98708

icsd-648572-10-[CuInPt2]

-2.98647

-2.98708

icsd-420250-10-[LiPd2Tl]

-2.98602

-2.98624

icsd-105191-10-[Al3Ti]

-2.98602

-2.98624

icsd-167735-10-[Ru2B3]

-2.98229

-2.98254

icsd-105948-01-[InNi2]

-2.98216

-2.98156

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

-2.98216

-2.98156

icsd-58471-01-[CuZr2]

-2.97882

-2.97904

icsd-652553-10-[AlCr2-MoSi2]

-2.97879

-2.97906

icsd-58607-10-[Au2Ti]

-2.97879

-2.97906

icsd-5258-01-[FeSi2]

-2.97601

-2.97641

icsd-248490-01-[Pt2Si]

-2.9716

-2.97155

icsd-638227-01-[Fluorite-CaF2]

-2.9716

-2.97148

icsd-169457-01-[ZrH2]

-2.97159

-2.97155

icsd-611176-01-[Fe2P]

-2.9645

-2.96883

icsd-610464-10-[PbClF/Cu2Sb]

-2.96438

-2.96529

icsd-629406-01-[Cu4Ti3]

-2.96409

-2.96597

icsd-639879-10-[In5In4]

-2.95415

-2.95177

icsd-106786-10-[Hg2Pt]

-2.95288

-2.95271

icsd-155842-01-[Co5Fe11]

-2.95183

-2.95059

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

-2.9458

-2.946

icsd-639037-01-[HgIn]

-2.9458

-2.946

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

-2.9458

-2.946

icsd-649037-01-[Ni3Ti]

-2.94114

-2.93993

icsd-58471-10-[CuZr2]

-2.93123

-2.93083

icsd-58607-01-[Au2Ti]

-2.93102

-2.93088

icsd-652553-01-[AlCr2-MoSi2]

-2.93099

-2.93086

icsd-181788-01-[NaCl]

-2.93056

-2.93043

icsd-42472-01-[CoO]

-2.93055

-2.93025

icsd-635060-01-[Fersilicite-FeSi]

-2.93052

-2.93038

icsd-105726-01-[Pd5Ti3]

-2.93005

-2.93005

icsd-635642-01-[Hg5Mn2]

-2.92967

-2.92867

icsd-629380-01-[Al3Os2]

-2.92141

-2.92096

icsd-629380-10-[Al3Os2]

-2.92028

-2.92018

icsd-105521-10-[Al5W]

-2.91763

-2.91799

icsd-611618-01-[TiAs]

-2.90584

-2.90582

icsd-618702-01-[ScTe]

-2.90577

-2.90582

icsd-16504-10-[CrSi2]

-2.90204

-2.90269

icsd-409859-10-[La2Sb]

-2.90143

-2.90088

icsd-167735-01-[Ru2B3]

-2.8954

-2.89522

icsd-150584-10-[Fe13Ge3]

-2.89417

-2.89509

icsd-103995-01-[Ga3Ti2]

-2.89274

-2.89276

icsd-58745-01-[Fe6Ge6Mg]

-2.88707

-2.88795

icsd-105726-10-[Pd5Ti3]

-2.88389

-2.88352

icsd-168897-01-[LaI]

-2.88057

-2.88036

icsd-626692-01-[Nickeline-NiAs]

-2.88057

-2.88036

icsd-611176-10-[Fe2P]

-2.86525

-2.86808

icsd-640726-10-[CuSmP2]

-2.84338

-2.84383

icsd-643301-01-[Au3Cd]

-2.84325

-2.84391

icsd-416747-01-[Al3Zr]

-2.84321

-2.84389

icsd-69199-01-[U3Si]

-2.84118

-2.84065

icsd-609153-01-[AlPt3]

-2.84118

-2.84068

icsd-648572-01-[CuInPt2]

-2.84116

-2.84199

icsd-99787-10-[Fe3Pt]

-2.84116

-2.84199

icsd-181127-10-[Auricupride-AuCu3]

-2.84116

-2.84199

icsd-420250-01-[LiPd2Tl]

-2.84093

-2.84126

icsd-105191-01-[Al3Ti]

-2.84092

-2.84127

icsd-73839-10-[Ni3S2]

-2.83853

-2.83885

icsd-59586-01-[Pd5Th3]

-2.83752

-2.83764

icsd-55492-01-[BaPt]

-2.83704

-2.8371

icsd-102712-01-[CoU]

-2.83293

-2.83324

icsd-155842-10-[Co5Fe11]

-2.82657

-2.82238

icsd-189695-01-[CuHg2Ti]

-2.82372

-2.82511

icsd-188260-10-[Heusler-AlCu2Mn]

-2.82372

-2.82511

icsd-188260-01-[Heusler-AlCu2Mn]

-2.81728

-2.81712

icsd-189695-10-[CuHg2Ti]

-2.81728

-2.81712

icsd-611457-01-[NbAs]

-2.81638

-2.81462

icsd-105636-01-[PbU]

-2.81637

-2.81462

icsd-659856-01-[LiPt]

-2.80689

-2.80714

icsd-644708-01-[WC]

-2.80689

-2.80714

icsd-105948-10-[InNi2]

-2.80596

-2.80571

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

-2.80596

-2.80571

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

-2.80483

-2.80457

icsd-16504-01-[CrSi2]

-2.79662

-2.79658

icsd-635208-01-[CoGa3]

-2.79577

-2.79962

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

-2.79487

-2.79598

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

-2.79427

-2.79444

icsd-106325-01-[BiIn]

-2.79261

-2.79277

icsd-59508-01-[AuCu]

-2.79259

-2.7933

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

-2.79259

-2.7933

icsd-108707-01-[HgMn]

-2.79259

-2.7933

icsd-42428-01-[Fe3Pt]

-2.79246

-2.79358

icsd-639227-01-[Si2U3]

-2.78744

-2.78793

icsd-650527-01-[CsCl]

-2.78269

-2.78285

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

-2.70654

-2.70688

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

-2.70396

-2.70414

icsd-5258-10-[FeSi2]

-2.64157

-2.64007

icsd-240119-01-[AlLi]

-2.59921

-2.59853

icsd-103775-01-[NaTl]

-2.59914

-2.59831

icsd-424636-01-[MnGa4]

-2.39749

-2.39742

icsd-108762-01-[Hg4Pt]

-2.39749

-2.39742

icsd-639148-01-[NiHg4]

-2.39749

-2.39742

icsd-246555-10-[Co2Nd]

-2.37016

-2.37028

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.779

6.698

6.698

6.698

90.0

90.0

90.0

DFT

18.735

6.693

6.693

6.693

90.0

90.0

90.0

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

1

2

3

4

5

6

173954.7

33331.0

-11180.2

-23942.6

-16361.2

-22671.0

33331.0

-23402.3

36584.5

-25075.2

93915.4

-53458.2

-11180.2

36584.5

120290.6

-17820.8

33634.7

12197.8

-23942.6

-25075.2

-17820.8

-88787.6

0.0

0.0

-16361.2

93915.4

33634.7

0.0

5613.4

0.0

-22671.0

-53458.2

12197.8

0.0

0.0

-88787.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.591

5.83

5.83

4.27

90.0

90.0

142.91

DFT

15.035

4.503

4.503

5.137

90.0

90.0

120.0

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

1

2

3

4

5

6

93.3

48.2

41.2

0.0

0.0

-13.8

48.2

127.8

-21.8

0.0

0.0

26.8

41.2

-21.8

105.6

0.0

0.0

-23.8

0.0

0.0

0.0

75.2

15.6

0.0

0.0

0.0

0.0

15.6

34.1

0.0

-13.8

26.8

-23.8

0.0

0.0

19.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.687

3.188

3.861

3.814

90.0

90.0

127.26

DFT

18.886

3.364

3.364

3.853

90.0

90.0

120.0

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

1

2

3

4

5

6

58.3

40.4

32.4

0.0

0.0

-5.9

40.4

67.3

33.6

0.0

0.0

-10.4

32.4

33.6

91.6

0.0

0.0

-2.3

0.0

0.0

0.0

-7.1

1.1

0.0

0.0

0.0

0.0

1.1

-6.5

0.0

-5.9

-10.4

-2.3

0.0

0.0

18.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

12.579

6.428

5.806

3.546

90.0

90.0

108.08

DFT

12.282

5.81

5.81

3.639

90.0

90.0

90.0

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

1

2

3

4

5

6

124.7

73.2

66.4

0.0

0.0

-2.3

73.2

202.4

53.9

0.0

0.0

39.7

66.4

53.9

102.8

0.0

0.0

-12.4

0.0

0.0

0.0

40.6

15.8

0.0

0.0

0.0

0.0

15.8

31.0

0.0

-2.3

39.7

-12.4

0.0

0.0

33.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.877

4.764

4.764

8.416

90.0

90.0

90.0

DFT

23.801

4.428

4.428

9.71

90.0

90.0

90.0

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

1

2

3

4

5

6

30.2

91.8

39.0

0.0

0.0

0.0

91.8

30.2

39.0

0.0

0.0

0.0

39.0

39.0

52.8

0.0

0.0

0.0

0.0

0.0

0.0

-4.9

0.0

0.0

0.0

0.0

0.0

0.0

-4.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.228

3.316

3.316

3.316

90.0

90.0

90.0

DFT

18.275

3.319

3.319

3.319

90.0

90.0

90.0

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

1

2

3

4

5

6

66.8

62.1

62.1

0.0

0.0

0.0

62.1

66.8

62.1

0.0

0.0

0.0

62.1

62.1

66.8

0.0

0.0

0.0

0.0

0.0

0.0

-7.4

0.0

0.0

0.0

0.0

0.0

0.0

-7.4

0.0

0.0

0.0

0.0

0.0

0.0

-7.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.107

3.743

3.743

3.743

90.0

90.0

90.0

DFT

13.126

3.745

3.745

3.745

90.0

90.0

90.0

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

1

2

3

4

5

6

208.7

31.3

31.3

0.0

0.0

0.0

31.3

208.7

31.3

0.0

0.0

0.0

31.3

31.3

208.7

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

0.0

0.0

0.0

0.0

0.0

0.0

-0.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.77

3.699

3.699

6.478

90.0

90.0

90.0

DFT

14.312

3.723

3.723

6.194

90.0

90.0

90.0

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

1

2

3

4

5

6

161.6

-0.4

36.4

0.0

0.0

0.0

-0.4

161.6

36.4

0.0

0.0

0.0

36.4

36.4

46.1

0.0

0.0

0.0

0.0

0.0

0.0

37.2

0.0

0.0

0.0

0.0

0.0

0.0

37.2

0.0

0.0

0.0

0.0

0.0

0.0

17.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.011

6.315

3.81

16.747

90.0

89.76

72.44

DFT

24.026

4.426

4.426

19.626

90.0

90.0

90.0

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

1

2

3

4

5

6

64.6

34.1

33.8

-0.2

0.0

-0.8

34.1

64.0

33.6

-0.8

3.0

0.6

33.8

33.6

84.4

-0.5

1.5

-0.1

-0.2

-0.8

-0.5

17.2

3.6

-0.5

0.0

3.0

1.5

3.6

6.9

1.0

-0.8

0.6

-0.1

-0.5

1.0

14.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.32

5.272

5.272

5.272

90.0

90.0

90.0

DFT

18.334

5.274

5.274

5.274

90.0

90.0

90.0

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

1

2

3

4

5

6

161.3

19.0

19.0

0.0

0.0

0.0

19.0

161.3

19.0

0.0

0.0

0.0

19.0

19.0

161.3

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 (Si2U3(D5a)(x=0.40))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.497

6.939

6.939

3.633

90.0

90.0

90.0

DFT

17.559

6.937

6.937

3.649

90.0

90.0

90.0

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

1

2

3

4

5

6

155571.1

-155390.6

56.7

0.0

0.0

0.0

-155390.6

155557.6

46.4

0.0

0.0

0.0

56.7

46.4

80.5

0.0

0.0

0.0

0.0

0.0

0.0

-13.4

0.0

0.0

0.0

0.0

0.0

0.0

-13.4

0.0

0.0

0.0

0.0

0.0

0.0

10.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.441

6.609

8.514

4.245

91.04

64.93

84.86

DFT

13.236

6.169

9.168

3.745

90.0

90.0

90.0

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

1

2

3

4

5

6

112.8

48.9

63.2

-3.3

-24.9

-12.2

48.9

101.8

55.3

-18.0

-14.7

8.7

63.2

55.3

141.3

-11.9

-7.0

-10.1

-3.3

-18.0

-11.9

71.3

-13.0

-4.4

-24.9

-14.7

-7.0

-13.0

61.2

1.9

-12.2

8.7

-10.1

-4.4

1.9

36.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.052

3.943

12.776

8.237

90.0

90.0

90.0

DFT

22.93

4.038

12.328

8.292

90.0

90.0

90.0

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

1

2

3

4

5

6

60.6

43.0

36.6

0.0

0.0

0.0

43.0

63.3

29.2

0.0

0.0

0.0

36.6

29.2

68.7

0.0

0.0

0.0

0.0

0.0

0.0

-30.9

0.0

0.0

0.0

0.0

0.0

0.0

11.6

0.0

0.0

0.0

0.0

0.0

0.0

23.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.093

4.354

4.354

6.993

90.0

90.0

90.0

DFT

21.981

4.409

4.409

6.784

90.0

90.0

90.0

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

1

2

3

4

5

6

39.9

28.6

26.4

0.0

0.0

0.0

28.6

39.9

26.4

0.0

0.0

0.0

26.4

26.4

85.6

0.0

0.0

0.0

0.0

0.0

0.0

-105985.5

0.0

0.0

0.0

0.0

0.0

0.0

-105985.5

0.0

0.0

0.0

0.0

0.0

0.0

35.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.307

8.298

14.373

3.395

90.0

90.0

90.0

DFT

25.272

8.432

14.618

3.28

90.0

90.0

90.0

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

1

2

3

4

5

6

84.5

43.2

56.5

0.0

0.0

0.0

43.2

84.5

56.5

0.0

0.0

0.0

56.5

56.5

62.4

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

20.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.095

8.359

8.359

6.635

90.0

90.0

120.0

DFT

24.371

7.746

7.746

7.504

90.0

90.0

120.0

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

1

2

3

4

5

6

61.3

50.4

46.0

0.0

0.0

0.1

50.4

54.2

43.0

0.0

0.0

0.0

46.0

43.0

43.4

0.0

0.0

0.0

0.0

0.0

0.0

11.6

0.0

0.0

0.0

0.0

0.0

0.0

11.6

0.0

0.1

0.0

0.0

0.0

0.0

3.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.522

6.053

6.816

3.534

90.0

90.0

116.29

DFT

15.561

6.637

6.637

3.671

90.0

90.0

120.0

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

1

2

3

4

5

6

147.5

44.4

24.5

0.0

0.0

-7.4

44.4

77.1

-1.9

0.0

0.0

1.7

24.5

-1.9

50.4

0.0

0.0

6.5

0.0

0.0

0.0

33.5

-0.4

0.0

0.0

0.0

0.0

-0.4

7.3

0.0

-7.4

1.7

6.5

0.0

0.0

32.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.896

8.673

8.673

3.31

90.0

90.0

90.0

DFT

24.331

8.54

8.54

3.336

90.0

90.0

90.0

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

1

2

3

4

5

6

42.9

29.7

41.7

0.0

0.0

0.0

29.7

42.9

41.7

0.0

0.0

0.0

41.7

41.7

85.4

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

27.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.088

4.301

4.301

11.303

90.0

90.0

120.0

DFT

15.143

4.298

4.298

11.357

90.0

90.0

120.0

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

1

2

3

4

5

6

163.8

29.3

44.6

0.0

0.0

0.0

29.3

163.8

44.6

0.0

0.0

0.0

44.6

44.6

106.2

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

67.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.482

6.244

3.967

8.645

90.0

90.0

109.09

DFT

22.08

5.388

5.388

7.905

90.0

90.0

120.0

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

1

2

3

4

5

6

85.8

35.9

36.7

1.7

0.9

10.0

35.9

49.1

37.6

-1.3

-0.2

6.4

36.7

37.6

52.2

-1.6

-3.8

1.0

1.7

-1.3

-1.6

4474.0

11259.1

-1.3

0.9

-0.2

-3.8

11259.1

-26984.7

1.4

10.0

6.4

1.0

-1.3

1.4

14.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.69

7.237

7.237

7.237

90.0

90.0

90.0

DFT

23.77

7.245

7.245

7.245

90.0

90.0

90.0

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

1

2

3

4

5

6

25.4

58.7

58.7

0.0

0.0

0.0

58.7

25.4

58.7

0.0

0.0

0.0

58.7

58.7

25.4

0.0

0.0

0.0

0.0

0.0

0.0

-27.5

0.0

0.0

0.0

0.0

0.0

0.0

-27.5

0.0

0.0

0.0

0.0

0.0

0.0

-27.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.691

4.478

4.478

8.573

90.0

90.0

127.64

DFT

23.053

4.278

4.278

8.726

90.0

90.0

120.0

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

1

2

3

4

5

6

1.8

33.1

50.2

0.0

0.0

31.6

33.1

75.4

51.1

0.0

0.0

13.2

50.2

51.1

87.1

0.0

0.0

-0.8

0.0

0.0

0.0

17.8

1.9

0.0

0.0

0.0

0.0

1.9

14.9

0.0

31.6

13.2

-0.8

0.0

0.0

-4.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.806

4.567

4.567

4.567

90.0

90.0

90.0

DFT

23.862

4.57

4.57

4.57

90.0

90.0

90.0

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

1

2

3

4

5

6

45.7

51.7

51.7

0.0

0.0

0.0

51.7

45.7

51.7

0.0

0.0

0.0

51.7

51.7

45.7

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

10.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.363

3.331

3.331

7.643

90.0

90.0

120.0

DFT

18.408

3.336

3.336

7.641

90.0

90.0

120.0

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

1

2

3

4

5

6

104.8

88.2

47.9

0.0

0.0

0.0

88.2

104.8

47.9

0.0

0.0

0.0

47.9

47.9

135.4

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

8.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.044

3.743

3.743

7.446

90.0

90.0

90.0

DFT

13.094

3.744

3.744

7.473

90.0

90.0

90.0

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

1

2

3

4

5

6

196.8

67.8

58.5

0.0

0.0

0.0

67.8

196.8

58.5

0.0

0.0

0.0

58.5

58.5

246.8

0.0

0.0

0.0

0.0

0.0

0.0

-155.7

0.0

0.0

0.0

0.0

0.0

0.0

-155.7

0.0

0.0

0.0

0.0

0.0

0.0

4.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.494

7.005

7.005

3.972

90.0

90.0

90.0

DFT

19.598

7.039

7.039

3.956

90.0

90.0

90.0

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

1

2

3

4

5

6

75.1

65.9

60.6

0.0

0.0

0.0

65.9

75.1

60.6

0.0

0.0

0.0

60.6

60.6

98.0

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

20.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.57

7.221

5.943

6.323

90.0

90.0

93.43

DFT

26.128

7.595

7.595

6.276

90.0

90.0

120.0

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

1

2

3

4

5

6

77.6

47.2

41.8

0.0

0.0

-9.2

47.2

69.0

41.0

0.0

0.0

7.7

41.8

41.0

102.0

0.0

0.0

2.3

0.0

0.0

0.0

8.8

-2.1

0.0

0.0

0.0

0.0

-2.1

6.9

0.0

-9.2

7.7

2.3

0.0

0.0

11.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.037

3.941

3.967

10.98

90.0

90.0

122.77

DFT

14.748

4.549

4.549

7.405

90.0

90.0

120.0

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

1

2

3

4

5

6

141.4

16.7

25.4

0.0

0.0

8.5

16.7

143.7

15.0

0.0

0.0

1.1

25.4

15.0

82.3

0.0

0.0

0.1

0.0

0.0

0.0

-20199.5

-11538.3

0.0

0.0

0.0

0.0

-11538.3

-2880.2

0.0

8.5

1.1

0.1

0.0

0.0

58.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.563

6.79

6.79

6.79

90.0

90.0

90.0

DFT

19.481

6.78

6.78

6.78

90.0

90.0

90.0

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

1

2

3

4

5

6

31.9

79.8

79.8

0.0

-283958.0

-283958.0

79.8

31.9

79.8

0.0

-150348.4

-283955.2

79.8

79.8

31.9

0.0

-283955.2

-150348.4

0.0

0.0

0.0

-514578.3

0.0

0.0

-283958.0

-150348.4

-283955.2

0.0

-226391.5

0.0

-283958.0

-283955.2

-150348.4

0.0

0.0

-226391.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.666

6.655

4.204

8.686

89.59

89.14

115.85

DFT

13.214

5.62

5.62

7.728

90.0

90.0

120.0

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

1

2

3

4

5

6

97.8

42.0

20.9

13.6

6.9

9.7

42.0

129.9

30.6

4.8

4.1

-11.7

20.9

30.6

98.9

0.1

-8.2

4.0

13.6

4.8

0.1

39.8

-0.3

-2.8

6.9

4.1

-8.2

-0.3

31.1

-0.5

9.7

-11.7

4.0

-2.8

-0.5

37.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.527

4.065

4.065

14.24

90.0

90.0

113.11

DFT

13.458

3.783

3.783

15.046

90.0

90.0

90.0

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

1

2

3

4

5

6

123.1

69.9

53.3

0.0

0.0

15.8

69.9

165.5

52.8

0.0

0.0

34.0

53.3

52.8

118.5

0.0

0.0

-0.6

0.0

0.0

0.0

-13.8

-3.1

0.0

0.0

0.0

0.0

-3.1

-11.1

0.0

15.8

34.0

-0.6

0.0

0.0

54.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.284

3.144

3.144

3.698

90.0

90.0

90.0

DFT

18.245

3.134

3.134

3.715

90.0

90.0

90.0

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

1

2

3

4

5

6

85.5

57.9

44.1

0.0

0.0

0.0

57.9

85.5

44.1

0.0

0.0

0.0

44.1

44.1

90.8

0.0

0.0

0.0

0.0

0.0

0.0

-3.8

0.0

0.0

0.0

0.0

0.0

0.0

-3.8

0.0

0.0

0.0

0.0

0.0

0.0

-19.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.474

5.996

5.996

5.996

90.0

90.0

90.0

DFT

13.372

5.981

5.981

5.981

90.0

90.0

90.0

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

1

2

3

4

5

6

40.1

119.3

119.3

159765.7

0.0

-44906.9

119.3

40.1

119.3

-44906.9

0.0

-147771.2

119.3

119.3

40.1

-147771.2

0.0

159765.7

159765.7

-44906.9

-147771.2

-586189.3

0.0

0.0

0.0

0.0

0.0

0.0

-836992.1

0.0

-44906.9

-147771.2

159765.7

0.0

0.0

-586189.3