gtinv-441 (Al-Pb-2022-06-12)

Energy distribution

../../../../_images/distribution165.png

Convex hull (formation energy)

../../../../_images/convex165.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

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-sep165.png

Prototype structure energy

../../../../_images/icsd-pred165.png

Phonon density of states

../../../../_images/dos165.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-58745-10-[Fe6Ge6Mg]

-3.27861

-3.27985

icsd-97006-01-[InMg2]

-3.17272

-3.17278

icsd-610464-01-[PbClF/Cu2Sb]

-3.1247

-3.12488

icsd-167735-01-[Ru2B3]

-3.11824

-3.11762

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

-3.1105

-3.11035

icsd-105521-01-[Al5W]

-3.10795

-3.10627

icsd-409859-01-[La2Sb]

-3.10578

-3.10536

icsd-246555-01-[Co2Nd]

-3.10462

-3.10432

icsd-107998-01-[MoNi4]

-3.10365

-3.10383

icsd-150584-01-[Fe13Ge3]

-3.08685

-3.08724

icsd-104506-10-[Ni3Sn]

-3.07905

-3.07867

icsd-260285-10-[UCl3]

-3.06695

-3.0673

icsd-30446-10-[Fe2B]

-3.0539

-3.05334

icsd-58471-10-[CuZr2]

-3.05166

-3.05226

icsd-42773-01-[IrGe4]

-3.05024

-3.04971

icsd-649037-10-[Ni3Ti]

-3.04517

-3.04471

icsd-611176-10-[Fe2P]

-3.04319

-3.04247

icsd-629406-01-[Cu4Ti3]

-3.04018

-3.04019

icsd-659829-10-[Al2Li3]

-3.03192

-3.03169

icsd-59586-10-[Pd5Th3]

-3.03185

-3.03189

icsd-105191-10-[Al3Ti]

-3.0232

-3.02343

icsd-420250-10-[LiPd2Tl]

-3.02317

-3.02338

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

-3.02252

-3.0222

icsd-640726-01-[CuSmP2]

-3.02214

-3.0216

icsd-416747-10-[Al3Zr]

-3.02214

-3.02157

icsd-643301-10-[Au3Cd]

-3.02214

-3.02161

icsd-69199-10-[U3Si]

-3.01789

-3.01841

icsd-181127-01-[Auricupride-AuCu3]

-3.01777

-3.01748

icsd-648572-10-[CuInPt2]

-3.01777

-3.01748

icsd-609153-10-[AlPt3]

-3.01777

-3.01815

icsd-99787-01-[Fe3Pt]

-3.01777

-3.01747

icsd-105726-10-[Pd5Ti3]

-3.01654

-3.0168

icsd-635642-10-[Hg5Mn2]

-3.01098

-3.0101

icsd-639879-01-[In5In4]

-3.00889

-3.00936

icsd-103995-10-[Ga3Ti2]

-3.00662

-3.00607

icsd-648748-01-[Pd4Se]

-3.00239

-3.00244

icsd-239-01-[Cu3Se2]

-3.0021

-3.00163

icsd-16606-10-[Nb3Te4]

-2.99844

-2.99915

icsd-629380-01-[Al3Os2]

-2.99641

-2.99558

icsd-189695-10-[CuHg2Ti]

-2.99572

-2.99468

icsd-188260-01-[Heusler-AlCu2Mn]

-2.99572

-2.99468

icsd-629406-10-[Cu4Ti3]

-2.99532

-2.99566

icsd-239-10-[Cu3Se2]

-2.995

-2.99496

icsd-155842-01-[Co5Fe11]

-2.992

-2.99244

icsd-30446-01-[Fe2B]

-2.9869

-2.98673

icsd-106786-01-[Hg2Pt]

-2.98451

-2.98426

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

-2.98108

-2.98111

icsd-16504-10-[CrSi2]

-2.96393

-2.96402

icsd-638227-10-[Fluorite-CaF2]

-2.95964

-2.96007

icsd-248490-10-[Pt2Si]

-2.95964

-2.95927

icsd-169457-10-[ZrH2]

-2.9596

-2.95925

icsd-639227-10-[Si2U3]

-2.95714

-2.95733

icsd-97006-10-[InMg2]

-2.95273

-2.95246

icsd-652553-10-[AlCr2-MoSi2]

-2.94936

-2.9478

icsd-58607-10-[Au2Ti]

-2.94935

-2.9478

icsd-58471-01-[CuZr2]

-2.949

-2.9478

icsd-105726-01-[Pd5Ti3]

-2.94725

-2.94774

icsd-659829-01-[Al2Li3]

-2.94722

-2.95254

icsd-629380-10-[Al3Os2]

-2.9451

-2.94579

icsd-16606-01-[Nb3Te4]

-2.94259

-2.94515

icsd-100654-01-[BiSe]

-2.9407

-2.94072

icsd-107998-10-[MoNi4]

-2.93785

-2.93885

icsd-105521-10-[Al5W]

-2.9337

-2.93269

icsd-648748-10-[Pd4Se]

-2.93045

-2.93146

icsd-73839-01-[Ni3S2]

-2.92971

-2.92971

icsd-611176-01-[Fe2P]

-2.92864

-2.93296

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

-2.92779

-2.93038

icsd-5258-01-[FeSi2]

-2.92695

-2.92731

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

-2.92672

-2.92652

icsd-105948-10-[InNi2]

-2.92672

-2.92652

icsd-618295-01-[MoC1-x]

-2.92658

-2.9265

icsd-420250-01-[LiPd2Tl]

-2.92457

-2.92478

icsd-105191-01-[Al3Ti]

-2.92457

-2.92478

icsd-106325-01-[BiIn]

-2.92398

-2.92464

icsd-108707-01-[HgMn]

-2.92396

-2.92324

icsd-59508-01-[AuCu]

-2.92396

-2.92324

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

-2.92396

-2.92324

icsd-42428-01-[Fe3Pt]

-2.92385

-2.92342

icsd-643301-01-[Au3Cd]

-2.92335

-2.92292

icsd-416747-01-[Al3Zr]

-2.92335

-2.92292

icsd-640726-10-[CuSmP2]

-2.92334

-2.92292

icsd-102712-01-[CoU]

-2.92321

-2.92336

icsd-103995-01-[Ga3Ti2]

-2.92283

-2.92277

icsd-609153-01-[AlPt3]

-2.92249

-2.92242

icsd-69199-01-[U3Si]

-2.92249

-2.92246

icsd-181127-10-[Auricupride-AuCu3]

-2.92249

-2.9216

icsd-99787-10-[Fe3Pt]

-2.92249

-2.9216

icsd-648572-01-[CuInPt2]

-2.92249

-2.9216

icsd-639879-10-[In5In4]

-2.92218

-2.92233

icsd-42773-10-[IrGe4]

-2.92117

-2.91638

icsd-649037-01-[Ni3Ti]

-2.92062

-2.91993

icsd-161109-01-[CoSn]

-2.91703

-2.91716

icsd-155842-10-[Co5Fe11]

-2.91682

-2.91797

icsd-105636-01-[PbU]

-2.91602

-2.91519

icsd-611457-01-[NbAs]

-2.91602

-2.91519

icsd-650527-01-[CsCl]

-2.91592

-2.91383

icsd-104506-01-[Ni3Sn]

-2.91398

-2.91432

icsd-260285-01-[UCl3]

-2.91393

-2.91432

icsd-185626-10-[Al3Ni2]

-2.91358

-2.91242

icsd-185626-01-[Al3Ni2]

-2.91331

-2.91277

icsd-59586-01-[Pd5Th3]

-2.91207

-2.91101

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

-2.90923

-2.9096

icsd-105948-01-[InNi2]

-2.90923

-2.9096

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

-2.90718

-2.90744

icsd-639037-01-[HgIn]

-2.90718

-2.90744

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

-2.90718

-2.90744

icsd-635642-01-[Hg5Mn2]

-2.90605

-2.90427

icsd-150584-10-[Fe13Ge3]

-2.90457

-2.90569

icsd-618702-01-[ScTe]

-2.90418

-2.90469

icsd-611618-01-[TiAs]

-2.90418

-2.90469

icsd-626692-01-[Nickeline-NiAs]

-2.90253

-2.90151

icsd-168897-01-[LaI]

-2.90253

-2.90151

icsd-188260-10-[Heusler-AlCu2Mn]

-2.9

-2.89904

icsd-189695-01-[CuHg2Ti]

-2.9

-2.89904

icsd-635208-10-[CoGa3]

-2.89653

-2.8965

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

-2.8956

-2.89524

icsd-16504-01-[CrSi2]

-2.89436

-2.89447

icsd-610464-10-[PbClF/Cu2Sb]

-2.8933

-2.89276

icsd-103775-01-[NaTl]

-2.89212

-2.89086

icsd-240119-01-[AlLi]

-2.89212

-2.89092

icsd-409859-10-[La2Sb]

-2.88924

-2.88905

icsd-635060-01-[Fersilicite-FeSi]

-2.88906

-2.8882

icsd-644708-01-[WC]

-2.88473

-2.88256

icsd-659856-01-[LiPt]

-2.88472

-2.88255

icsd-106786-10-[Hg2Pt]

-2.87509

-2.8777

icsd-5258-10-[FeSi2]

-2.86512

-2.86455

icsd-42472-01-[CoO]

-2.84448

-2.84444

icsd-181788-01-[NaCl]

-2.84448

-2.8449

icsd-58745-01-[Fe6Ge6Mg]

-2.84344

-2.84032

icsd-167735-10-[Ru2B3]

-2.83148

-2.83206

icsd-639227-01-[Si2U3]

-2.8313

-2.83157

icsd-108762-10-[Hg4Pt]

-2.83087

-2.8307

icsd-639148-10-[NiHg4]

-2.83087

-2.8307

icsd-424636-10-[MnGa4]

-2.83087

-2.8307

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

-2.82718

-2.82819

icsd-55492-01-[BaPt]

-2.82349

-2.82334

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

-2.79912

-2.79978

icsd-635208-01-[CoGa3]

-2.79289

-2.79279

icsd-73839-10-[Ni3S2]

-2.79042

-2.7902

icsd-248490-01-[Pt2Si]

-2.76987

-2.77031

icsd-638227-01-[Fluorite-CaF2]

-2.76987

-2.77015

icsd-169457-01-[ZrH2]

-2.76986

-2.77028

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

-2.74059

-2.74034

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

-2.71067

-2.71046

icsd-246555-10-[Co2Nd]

-2.66553

-2.66634

icsd-424636-01-[MnGa4]

-2.50062

-2.50142

icsd-108762-01-[Hg4Pt]

-2.50062

-2.50142

icsd-639148-01-[NiHg4]

-2.50062

-2.50142

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.232

7.54

10.144

6.871

111.85

122.38

69.22

DFT

25.713

7.437

7.437

7.437

90.0

90.0

90.0

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

1

2

3

4

5

6

53.7

41.8

40.4

-1.0

0.7

1.9

41.8

66.6

44.6

-3.3

-1.3

-8.3

40.4

44.6

64.7

-4.6

-6.5

1.1

-1.0

-3.3

-4.6

7.8

-0.3

0.9

0.7

-1.3

-6.5

-0.3

12.0

0.3

1.9

-8.3

1.1

0.9

0.3

9.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.86

6.02

4.501

5.458

90.0

90.0

111.95

DFT

23.195

5.174

5.174

6.002

90.0

90.0

120.0

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

1

2

3

4

5

6

69.5

40.4

44.2

0.0

0.0

9.8

40.4

54.5

59.5

0.0

0.0

-2.6

44.2

59.5

96.9

0.0

0.0

-7.4

0.0

0.0

0.0

26.7

-5.3

0.0

0.0

0.0

0.0

-5.3

15.7

0.0

9.8

-2.6

-7.4

0.0

0.0

10.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.926

3.347

3.347

5.346

90.0

90.0

120.0

DFT

25.7

3.371

3.371

5.222

90.0

90.0

120.0

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

1

2

3

4

5

6

63.1

45.0

38.8

0.0

0.0

0.0

45.0

63.1

38.8

0.0

0.0

0.0

38.8

38.8

47.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

9.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.41

8.296

8.098

3.049

90.0

90.0

94.88

DFT

20.596

7.229

7.229

3.941

90.0

90.0

90.0

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

1

2

3

4

5

6

58.1

36.5

30.3

0.0

0.0

-0.4

36.5

49.3

28.9

0.0

0.0

-4.4

30.3

28.9

86.7

0.0

0.0

0.7

0.0

0.0

0.0

5.1

-2.5

0.0

0.0

0.0

0.0

-2.5

8.5

0.0

-0.4

-4.4

0.7

0.0

0.0

6.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.859

4.964

4.964

9.368

90.0

90.0

90.0

DFT

29.017

4.941

4.941

9.51

90.0

90.0

90.0

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

1

2

3

4

5

6

38.0

50.2

36.7

0.0

0.0

0.0

50.2

38.0

36.7

0.0

0.0

0.0

36.7

36.7

43.2

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

10.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.539

3.71

3.71

3.71

90.0

90.0

90.0

DFT

25.481

3.708

3.708

3.708

90.0

90.0

90.0

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

1

2

3

4

5

6

54.5

64.2

64.2

0.0

0.0

0.0

64.2

54.5

64.2

0.0

0.0

0.0

64.2

64.2

54.5

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

14.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.569

4.419

4.419

4.419

90.0

90.0

90.0

DFT

21.568

4.419

4.419

4.419

90.0

90.0

90.0

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

1

2

3

4

5

6

55.9

52.5

52.5

0.0

0.0

0.0

52.5

55.9

52.5

0.0

0.0

0.0

52.5

52.5

55.9

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

0.0

0.0

0.0

0.0

0.0

16.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.9

4.162

4.162

7.934

90.0

90.0

90.0

DFT

22.859

4.179

4.179

7.852

90.0

90.0

90.0

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

1

2

3

4

5

6

72.8

45.8

43.3

0.0

0.0

0.0

45.8

72.8

43.3

0.0

0.0

0.0

43.3

43.3

54.6

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

19.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.016

4.9

4.9

19.335

90.0

90.0

90.0

DFT

29.037

4.921

4.921

19.188

90.0

90.0

90.0

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

1

2

3

4

5

6

43.5

45.4

38.2

0.0

0.0

0.0

45.4

43.5

38.2

0.0

0.0

0.0

38.2

38.2

45.0

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

14.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.986

5.924

5.924

5.924

90.0

90.0

90.0

DFT

25.867

5.915

5.915

5.915

90.0

90.0

90.0

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

1

2

3

4

5

6

-0.7

68.3

68.3

0.0

0.0

0.0

68.3

-0.7

68.3

0.0

0.0

0.0

68.3

68.3

-0.8

0.0

0.0

0.0

0.0

0.0

0.0

4.6

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

4.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.185

6.734

10.947

3.281

90.0

90.0

90.0

DFT

25.663

8.748

8.748

3.353

90.0

90.0

90.0

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

1

2

3

4

5

6

75.4

30.0

30.1

0.0

0.0

0.0

30.0

63.6

33.3

0.0

0.0

0.0

30.1

33.3

49.8

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

10.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.077

7.426

10.501

4.53

90.0

90.0

90.0

DFT

21.918

7.345

10.422

4.581

90.0

90.0

90.0

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

1

2

3

4

5

6

47.0

33.8

51.6

0.0

0.0

0.0

33.8

49.8

46.7

0.0

0.0

0.0

51.6

46.7

88.7

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

-68.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.51

3.489

15.679

9.052

90.0

90.0

90.0

DFT

27.664

3.582

15.672

8.871

90.0

90.0

90.0

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

1

2

3

4

5

6

60.2

41.1

41.1

0.0

0.0

0.0

41.1

57.0

53.7

0.0

0.0

0.0

41.1

53.7

57.0

0.0

0.0

0.0

0.0

0.0

0.0

1.7

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 (Cu2Sb(C38)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.611

4.638

4.638

7.979

90.0

90.0

90.0

DFT

28.764

4.591

4.591

8.187

90.0

90.0

90.0

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

1

2

3

4

5

6

53.5

52.0

51.8

0.0

0.0

0.0

52.0

53.5

51.8

0.0

0.0

0.0

51.8

51.8

103.5

0.0

0.0

0.0

0.0

0.0

0.0

-5.3

0.0

0.0

0.0

0.0

0.0

0.0

-5.3

0.0

0.0

0.0

0.0

0.0

0.0

19.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.044

6.729

6.898

5.739

88.73

100.48

117.23

DFT

28.818

6.89

6.89

5.608

90.0

90.0

120.0

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

1

2

3

4

5

6

55.9

42.3

33.4

1.4

-2.9

-0.4

42.3

62.5

43.9

3.2

-0.4

-3.5

33.4

43.9

68.6

2.3

0.0

-1.1

1.4

3.2

2.3

6.9

-1.3

0.8

-2.9

-0.4

0.0

-1.3

2.9

0.3

-0.4

-3.5

-1.1

0.8

0.3

9.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.04

6.908

6.908

11.243

90.0

90.0

120.0

DFT

28.975

6.906

6.906

11.224

90.0

90.0

120.0

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

1

2

3

4

5

6

57.6

43.8

30.9

0.0

0.0

0.0

43.8

57.7

30.9

0.0

0.0

0.0

30.9

30.9

49.2

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

0.0

0.0

0.0

0.0

7.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.164

3.223

9.14

14.151

90.0

90.0

90.0

DFT

23.315

3.153

12.094

11.006

90.0

90.0

90.0

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

1

2

3

4

5

6

50.5

33.3

39.1

0.0

0.0

0.0

33.3

72.2

45.7

0.0

0.0

0.0

39.1

45.7

67.7

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

1.2

0.0

0.0

0.0

0.0

0.0

0.0

-20.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.421

8.3

8.3

4.271

90.0

90.0

90.0

DFT

29.577

7.85

7.85

4.8

90.0

90.0

90.0

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

1

2

3

4

5

6

61.1

44.5

48.5

0.0

0.0

5.8

44.5

61.1

48.5

0.0

0.0

-5.8

48.5

48.5

61.9

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

5.8

-5.8

0.0

0.0

0.0

8.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.401

5.735

5.735

9.437

90.0

90.0

120.0

DFT

22.255

5.755

5.755

9.312

90.0

90.0

120.0

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

1

2

3

4

5

6

73.3

46.4

36.4

0.0

0.0

0.0

46.4

73.3

36.4

0.0

0.0

0.0

36.4

36.4

63.9

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

13.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.071

5.868

5.868

8.473

90.0

90.0

120.0

DFT

28.081

5.847

5.847

8.537

90.0

90.0

120.0

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

1

2

3

4

5

6

57.3

51.6

38.3

0.0

0.0

0.0

51.6

57.3

38.3

0.0

0.0

0.0

38.3

38.3

63.7

0.0

0.0

0.0

0.0

0.0

0.0

-7.9

0.0

0.0

0.0

0.0

0.0

0.0

-7.9

0.0

0.0

0.0

0.0

0.0

0.0

2.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.146

7.755

7.755

7.755

90.0

90.0

90.0

DFT

28.984

7.74

7.74

7.74

90.0

90.0

90.0

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

1

2

3

4

5

6

35.6

44.1

44.1

0.0

0.0

0.0

44.1

35.6

44.1

0.0

0.0

0.0

44.1

44.1

35.6

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

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

27.635

5.363

5.363

6.657

90.0

90.0

120.0

DFT

27.745

5.39

5.39

6.617

90.0

90.0

120.0

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

1

2

3

4

5

6

55.1

51.3

39.7

0.0

0.0

0.0

51.3

55.1

39.7

0.0

0.0

0.0

39.7

39.7

70.4

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

1.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.067

4.881

4.881

4.881

90.0

90.0

90.0

DFT

29.016

4.878

4.878

4.878

90.0

90.0

90.0

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

1

2

3

4

5

6

48.1

38.9

38.9

0.0

0.0

0.0

38.9

48.1

38.9

0.0

0.0

0.0

38.9

38.9

48.1

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

15.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.916

3.365

3.365

10.57

90.0

90.0

120.0

DFT

25.852

3.359

3.359

10.584

90.0

90.0

120.0

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

1

2

3

4

5

6

60.9

42.2

36.0

0.0

0.0

0.0

42.2

60.9

36.0

0.0

0.0

0.0

36.0

36.0

61.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

9.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.521

4.429

4.429

8.778

90.0

90.0

90.0

DFT

21.487

4.416

4.416

8.815

90.0

90.0

90.0

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

1

2

3

4

5

6

39.5

58.9

50.0

0.0

0.0

0.0

58.9

39.5

50.0

0.0

0.0

0.0

50.0

50.0

66.3

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

16.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.866

7.881

7.881

4.326

90.0

90.0

90.0

DFT

26.927

8.012

8.012

4.195

90.0

90.0

90.0

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

1

2

3

4

5

6

60.5

49.3

47.1

0.0

0.0

0.0

49.3

60.5

47.1

0.0

0.0

0.0

47.1

47.1

58.6

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

11.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.959

7.546

8.216

6.689

90.0

90.0

119.9

DFT

31.423

6.761

6.761

9.526

90.0

90.0

120.0

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

1

2

3

4

5

6

48.1

43.9

40.3

0.0

0.0

0.0

43.9

47.2

40.3

0.0

0.0

-0.6

40.3

40.3

47.5

0.0

0.0

-1.1

0.0

0.0

0.0

13.1

0.7

0.0

0.0

0.0

0.0

0.7

11.8

0.0

0.0

-0.6

-1.1

0.0

0.0

1.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.931

7.012

3.834

8.716

102.7

67.42

105.86

DFT

23.157

5.496

5.496

7.967

90.0

90.0

120.0

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

1

2

3

4

5

6

65.1

43.5

44.2

-3.6

-1.7

-10.4

43.5

59.0

46.7

3.5

1.7

12.3

44.2

46.7

93.3

-2.2

-7.7

-1.3

-3.6

3.5

-2.2

10.7

0.9

4.2

-1.7

1.7

-7.7

0.9

13.5

-2.0

-10.4

12.3

-1.3

4.2

-2.0

20.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.858

7.451

7.451

7.451

90.0

90.0

90.0

DFT

25.861

7.452

7.452

7.452

90.0

90.0

90.0

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

1

2

3

4

5

6

38.5

46.0

46.0

0.0

0.0

0.0

46.0

38.5

46.0

0.0

0.0

0.0

46.0

46.0

38.5

0.0

0.0

0.0

0.0

0.0

0.0

-12.8

0.0

0.0

0.0

0.0

0.0

0.0

-12.8

0.0

0.0

0.0

0.0

0.0

0.0

-12.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.099

6.759

6.759

8.938

90.0

90.0

120.0

DFT

21.899

6.622

6.622

9.225

90.0

90.0

120.0

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

1

2

3

4

5

6

55.0

51.5

55.5

0.0

0.0

0.0

51.5

55.0

55.5

0.0

0.0

0.0

55.5

55.5

67.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

1.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.564

4.523

4.523

16.868

90.0

90.0

90.0

DFT

21.546

4.42

4.42

17.649

90.0

90.0

90.0

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

1

2

3

4

5

6

60.9

55.0

58.6

0.0

0.0

0.0

55.0

60.9

58.6

0.0

0.0

0.0

58.6

58.6

70.6

0.0

0.0

0.0

0.0

0.0

0.0

-32.9

0.0

0.0

0.0

0.0

0.0

0.0

-32.9

0.0

0.0

0.0

0.0

0.0

0.0

13.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.455

3.497

3.497

4.163

90.0

90.0

90.0

DFT

25.508

3.49

3.49

4.188

90.0

90.0

90.0

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

1

2

3

4

5

6

75.7

45.4

43.3

0.0

0.0

0.0

45.4

75.7

43.3

0.0

0.0

0.0

43.3

43.3

42.9

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

6.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.791

7.038

7.038

7.038

90.0

90.0

90.0

DFT

21.82

7.041

7.041

7.041

90.0

90.0

90.0

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

1

2

3

4

5

6

36.3

54.3

54.3

0.0

0.0

0.0

54.3

36.3

54.3

0.0

0.0

0.0

54.3

54.3

36.3

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

-6.2

0.0

0.0

0.0

0.0

0.0

0.0

-6.2