gtinv-764 (Al-Pb-2022-06-12)

Energy distribution

../../../../_images/distribution168.png

Convex hull (formation energy)

../../../../_images/convex168.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-sep168.png

Prototype structure energy

../../../../_images/icsd-pred168.png

Phonon density of states

../../../../_images/dos168.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-58745-10-[Fe6Ge6Mg]

-3.28211

-3.27985

icsd-97006-01-[InMg2]

-3.17297

-3.17278

icsd-610464-01-[PbClF/Cu2Sb]

-3.12333

-3.12488

icsd-167735-01-[Ru2B3]

-3.11733

-3.11762

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

-3.11013

-3.11035

icsd-105521-01-[Al5W]

-3.10887

-3.10627

icsd-246555-01-[Co2Nd]

-3.10428

-3.10432

icsd-409859-01-[La2Sb]

-3.10427

-3.10536

icsd-107998-01-[MoNi4]

-3.10167

-3.10383

icsd-150584-01-[Fe13Ge3]

-3.08713

-3.08724

icsd-104506-10-[Ni3Sn]

-3.07606

-3.07867

icsd-260285-10-[UCl3]

-3.06777

-3.0673

icsd-42773-01-[IrGe4]

-3.05395

-3.04971

icsd-58471-10-[CuZr2]

-3.05124

-3.05226

icsd-30446-10-[Fe2B]

-3.05095

-3.05334

icsd-649037-10-[Ni3Ti]

-3.04335

-3.04471

icsd-611176-10-[Fe2P]

-3.03944

-3.04247

icsd-629406-01-[Cu4Ti3]

-3.03824

-3.04019

icsd-659829-10-[Al2Li3]

-3.03379

-3.03169

icsd-59586-10-[Pd5Th3]

-3.03171

-3.03189

icsd-643301-10-[Au3Cd]

-3.02188

-3.02161

icsd-640726-01-[CuSmP2]

-3.02186

-3.0216

icsd-416747-10-[Al3Zr]

-3.02181

-3.02157

icsd-420250-10-[LiPd2Tl]

-3.02169

-3.02338

icsd-105191-10-[Al3Ti]

-3.02166

-3.02343

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

-3.02133

-3.0222

icsd-69199-10-[U3Si]

-3.01823

-3.01841

icsd-181127-01-[Auricupride-AuCu3]

-3.01814

-3.01748

icsd-648572-10-[CuInPt2]

-3.01814

-3.01748

icsd-609153-10-[AlPt3]

-3.01813

-3.01815

icsd-99787-01-[Fe3Pt]

-3.01813

-3.01747

icsd-105726-10-[Pd5Ti3]

-3.01631

-3.0168

icsd-639879-01-[In5In4]

-3.00953

-3.00936

icsd-635642-10-[Hg5Mn2]

-3.00893

-3.0101

icsd-103995-10-[Ga3Ti2]

-3.00742

-3.00607

icsd-16606-10-[Nb3Te4]

-3.00374

-2.99915

icsd-648748-01-[Pd4Se]

-3.00334

-3.00244

icsd-239-01-[Cu3Se2]

-3.00269

-3.00163

icsd-189695-10-[CuHg2Ti]

-2.99957

-2.99468

icsd-188260-01-[Heusler-AlCu2Mn]

-2.99957

-2.99468

icsd-629380-01-[Al3Os2]

-2.9967

-2.99558

icsd-629406-10-[Cu4Ti3]

-2.99551

-2.99566

icsd-155842-01-[Co5Fe11]

-2.99403

-2.99244

icsd-239-10-[Cu3Se2]

-2.99396

-2.99496

icsd-30446-01-[Fe2B]

-2.98444

-2.98673

icsd-106786-01-[Hg2Pt]

-2.98389

-2.98426

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

-2.98114

-2.98111

icsd-16504-10-[CrSi2]

-2.96316

-2.96402

icsd-169457-10-[ZrH2]

-2.95769

-2.95925

icsd-248490-10-[Pt2Si]

-2.95753

-2.95927

icsd-638227-10-[Fluorite-CaF2]

-2.95752

-2.96007

icsd-97006-10-[InMg2]

-2.956

-2.95246

icsd-639227-10-[Si2U3]

-2.95595

-2.95733

icsd-652553-10-[AlCr2-MoSi2]

-2.95219

-2.9478

icsd-58607-10-[Au2Ti]

-2.95217

-2.9478

icsd-58471-01-[CuZr2]

-2.95065

-2.9478

icsd-105726-01-[Pd5Ti3]

-2.94679

-2.94774

icsd-16606-01-[Nb3Te4]

-2.94452

-2.94515

icsd-629380-10-[Al3Os2]

-2.94216

-2.94579

icsd-100654-01-[BiSe]

-2.93942

-2.94072

icsd-659829-01-[Al2Li3]

-2.93261

-2.95254

icsd-107998-10-[MoNi4]

-2.93225

-2.93885

icsd-105521-10-[Al5W]

-2.93222

-2.93269

icsd-648748-10-[Pd4Se]

-2.93004

-2.93146

icsd-73839-01-[Ni3S2]

-2.92935

-2.92971

icsd-611176-01-[Fe2P]

-2.92883

-2.93296

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

-2.92874

-2.93038

icsd-618295-01-[MoC1-x]

-2.92796

-2.9265

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

-2.9256

-2.92652

icsd-105948-10-[InNi2]

-2.9256

-2.92652

icsd-105191-01-[Al3Ti]

-2.92552

-2.92478

icsd-420250-01-[LiPd2Tl]

-2.92552

-2.92478

icsd-185626-10-[Al3Ni2]

-2.92532

-2.91242

icsd-5258-01-[FeSi2]

-2.92519

-2.92731

icsd-42773-10-[IrGe4]

-2.92467

-2.91638

icsd-42428-01-[Fe3Pt]

-2.92415

-2.92342

icsd-102712-01-[CoU]

-2.92413

-2.92336

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

-2.92406

-2.92324

icsd-59508-01-[AuCu]

-2.92406

-2.92324

icsd-108707-01-[HgMn]

-2.92406

-2.92324

icsd-106325-01-[BiIn]

-2.92403

-2.92464

icsd-639879-10-[In5In4]

-2.92311

-2.92233

icsd-648572-01-[CuInPt2]

-2.92256

-2.9216

icsd-99787-10-[Fe3Pt]

-2.92256

-2.9216

icsd-181127-10-[Auricupride-AuCu3]

-2.92256

-2.9216

icsd-69199-01-[U3Si]

-2.92256

-2.92246

icsd-609153-01-[AlPt3]

-2.92256

-2.92242

icsd-103995-01-[Ga3Ti2]

-2.92207

-2.92277

icsd-416747-01-[Al3Zr]

-2.92189

-2.92292

icsd-643301-01-[Au3Cd]

-2.92189

-2.92292

icsd-640726-10-[CuSmP2]

-2.92188

-2.92292

icsd-649037-01-[Ni3Ti]

-2.91803

-2.91993

icsd-260285-01-[UCl3]

-2.91622

-2.91432

icsd-104506-01-[Ni3Sn]

-2.91618

-2.91432

icsd-155842-10-[Co5Fe11]

-2.91521

-2.91797

icsd-161109-01-[CoSn]

-2.91482

-2.91716

icsd-105636-01-[PbU]

-2.91479

-2.91519

icsd-611457-01-[NbAs]

-2.91479

-2.91519

icsd-650527-01-[CsCl]

-2.91372

-2.91383

icsd-59586-01-[Pd5Th3]

-2.91202

-2.91101

icsd-635642-01-[Hg5Mn2]

-2.91141

-2.90427

icsd-185626-01-[Al3Ni2]

-2.91121

-2.91277

icsd-150584-10-[Fe13Ge3]

-2.90715

-2.90569

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

-2.90662

-2.9096

icsd-105948-01-[InNi2]

-2.90662

-2.9096

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

-2.90597

-2.90744

icsd-639037-01-[HgIn]

-2.90597

-2.90744

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

-2.90596

-2.90744

icsd-618702-01-[ScTe]

-2.9028

-2.90469

icsd-611618-01-[TiAs]

-2.9028

-2.90469

icsd-168897-01-[LaI]

-2.90053

-2.90151

icsd-626692-01-[Nickeline-NiAs]

-2.90053

-2.90151

icsd-188260-10-[Heusler-AlCu2Mn]

-2.89884

-2.89904

icsd-189695-01-[CuHg2Ti]

-2.89884

-2.89904

icsd-16504-01-[CrSi2]

-2.8966

-2.89447

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

-2.89579

-2.89524

icsd-610464-10-[PbClF/Cu2Sb]

-2.89461

-2.89276

icsd-635060-01-[Fersilicite-FeSi]

-2.8937

-2.8882

icsd-103775-01-[NaTl]

-2.89177

-2.89086

icsd-240119-01-[AlLi]

-2.89172

-2.89092

icsd-635208-10-[CoGa3]

-2.88823

-2.8965

icsd-409859-10-[La2Sb]

-2.88694

-2.88905

icsd-644708-01-[WC]

-2.88455

-2.88256

icsd-659856-01-[LiPt]

-2.88438

-2.88255

icsd-106786-10-[Hg2Pt]

-2.88146

-2.8777

icsd-5258-10-[FeSi2]

-2.86486

-2.86455

icsd-42472-01-[CoO]

-2.84433

-2.84444

icsd-181788-01-[NaCl]

-2.84432

-2.8449

icsd-58745-01-[Fe6Ge6Mg]

-2.844

-2.84032

icsd-424636-10-[MnGa4]

-2.83111

-2.8307

icsd-639148-10-[NiHg4]

-2.83111

-2.8307

icsd-108762-10-[Hg4Pt]

-2.83111

-2.8307

icsd-167735-10-[Ru2B3]

-2.83063

-2.83206

icsd-639227-01-[Si2U3]

-2.82831

-2.83157

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

-2.82708

-2.82819

icsd-55492-01-[BaPt]

-2.82289

-2.82334

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

-2.79807

-2.79978

icsd-635208-01-[CoGa3]

-2.79497

-2.79279

icsd-73839-10-[Ni3S2]

-2.78883

-2.7902

icsd-169457-01-[ZrH2]

-2.76975

-2.77028

icsd-638227-01-[Fluorite-CaF2]

-2.76961

-2.77015

icsd-248490-01-[Pt2Si]

-2.7696

-2.77031

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

-2.7411

-2.74034

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

-2.70803

-2.71046

icsd-246555-10-[Co2Nd]

-2.66299

-2.66634

icsd-424636-01-[MnGa4]

-2.49916

-2.50142

icsd-108762-01-[Hg4Pt]

-2.49916

-2.50142

icsd-639148-01-[NiHg4]

-2.49916

-2.50142

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.718

8.629

6.764

7.05

90.0

90.0

90.0

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

57.0

42.2

38.9

0.0

0.0

0.0

42.2

71.8

36.2

0.0

0.0

0.0

38.9

36.2

69.9

0.0

0.0

0.0

0.0

0.0

0.0

2.7

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

7.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.645

7.513

3.171

5.956

90.0

90.0

90.0

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

64.3

45.4

54.2

0.0

0.0

0.0

45.4

74.1

44.4

0.0

0.0

0.0

54.2

44.4

91.4

0.0

0.0

0.0

0.0

0.0

0.0

14.0

0.0

0.0

0.0

0.0

0.0

0.0

21.3

0.0

0.0

0.0

0.0

0.0

0.0

0.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.72

3.339

3.339

5.328

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

54.2

46.3

39.1

0.0

0.0

0.0

46.3

54.2

39.1

0.0

0.0

0.0

39.1

39.1

67.9

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

3.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.708

8.304

8.304

3.003

90.0

90.0

90.0

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

82.9

54.6

45.3

0.0

0.0

-0.2

54.6

82.9

45.3

0.0

0.0

0.2

45.3

45.3

84.0

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

-0.2

0.2

0.0

0.0

0.0

11.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.968

4.926

4.926

9.552

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

43.7

44.9

41.2

0.0

0.0

0.0

44.9

43.7

41.2

0.0

0.0

0.0

41.2

41.2

55.9

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

12.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.179

3.693

3.693

3.693

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

38.9

52.5

52.5

0.0

0.0

0.0

52.5

38.9

52.5

0.0

0.0

0.0

52.5

52.5

38.9

0.0

0.0

0.0

0.0

0.0

0.0

17.6

0.0

0.0

0.0

0.0

0.0

0.0

17.6

0.0

0.0

0.0

0.0

0.0

0.0

17.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.614

4.422

4.422

4.422

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

60.5

47.7

47.7

0.0

0.0

0.0

47.7

60.5

47.7

0.0

0.0

0.0

47.7

47.7

60.5

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.738

4.114

4.114

8.061

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

55.0

47.8

43.2

0.0

0.0

0.0

47.8

55.0

43.2

0.0

0.0

0.0

43.2

43.2

53.4

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

26.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.971

4.892

4.892

19.368

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

45.8

45.2

40.4

0.0

0.0

0.0

45.2

45.8

40.4

0.0

0.0

0.0

40.4

40.4

49.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

14.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.917

5.919

5.919

5.919

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

36.8

52.7

52.7

0.0

0.0

0.0

52.7

36.8

52.7

0.0

0.0

0.0

52.7

52.7

36.9

0.0

0.0

0.0

0.0

0.0

0.0

-285590.2

0.0

0.0

0.0

0.0

0.0

0.0

-285590.6

0.0

0.0

0.0

0.0

0.0

0.0

-285590.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.743

8.684

8.684

3.413

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

22.1

80.9

44.6

0.0

0.0

0.0

80.9

12.4

32.8

0.0

0.0

0.0

44.6

32.8

49.0

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

12.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.088

7.656

11.978

3.972

90.0

90.0

75.97

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

71.2

37.5

39.0

0.0

0.0

-8.7

37.5

68.8

49.1

0.0

0.0

-3.9

39.0

49.1

63.0

0.0

0.0

1.5

0.0

0.0

0.0

30.3

4.7

0.0

0.0

0.0

0.0

4.7

6.4

0.0

-8.7

-3.9

1.5

0.0

0.0

10.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.976

3.474

15.845

9.148

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

59.1

40.9

40.9

0.0

0.0

0.0

40.9

49.7

46.0

0.0

0.0

0.0

40.9

46.0

49.7

0.0

0.0

0.0

0.0

0.0

0.0

1.9

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

8.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.483

4.682

4.682

7.795

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

51.5

44.3

43.5

0.0

0.0

0.0

44.3

51.5

43.5

0.0

0.0

0.0

43.5

43.5

73.1

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

20.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.925

7.141

7.141

5.24

90.0

90.0

120.0

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

45.4

35.1

40.2

0.0

0.0

0.0

35.1

45.4

40.2

0.0

0.0

0.0

40.2

40.2

59.5

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

5.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.067

6.93

6.93

11.182

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

50.3

40.6

34.0

0.0

0.0

0.0

40.6

50.3

34.0

0.0

0.0

0.0

34.0

34.0

61.5

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

4.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.367

3.105

12.297

11.015

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

72.5

27.7

27.7

0.0

2460.0

0.0

27.7

53.5

43.2

0.0

2357.8

0.0

27.7

43.2

60.4

0.0

-105.3

0.0

0.0

0.0

0.0

17.7

-529.6

0.0

2460.0

2357.8

-105.3

-529.6

-4506.4

1623.9

0.0

0.0

0.0

0.0

1623.9

-11523.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.558

7.776

7.776

4.888

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

49.4

40.4

42.5

0.0

0.0

-2.9

40.4

49.4

42.5

0.0

0.0

2.9

42.5

42.5

44.8

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

-2.9

2.9

0.0

0.0

0.0

10.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.278

5.731

5.731

9.4

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

78.1

51.2

46.7

0.0

0.0

0.0

51.2

78.1

46.7

0.0

0.0

0.0

46.7

46.7

86.6

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

28.382

5.883

5.883

8.523

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

56.3

43.9

35.5

0.0

0.0

0.0

43.9

56.3

35.5

0.0

0.0

0.0

35.5

35.5

66.6

0.0

0.0

0.0

0.0

0.0

0.0

-1.4

0.0

0.0

0.0

0.0

0.0

0.0

-1.5

0.0

0.0

0.0

0.0

0.0

0.0

6.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.49

7.785

7.785

7.785

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

32.7

41.7

41.7

0.0

0.0

0.0

41.7

32.7

41.7

0.0

0.0

0.0

41.7

41.7

32.7

0.0

0.0

0.0

0.0

0.0

0.0

11.4

0.0

0.0

0.0

0.0

0.0

0.0

11.4

0.0

0.0

0.0

0.0

0.0

0.0

11.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.732

5.38

5.38

6.637

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

59.0

48.5

36.0

0.0

0.0

0.0

48.5

59.0

36.0

0.0

0.0

0.0

36.0

36.0

73.6

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

5.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.001

4.877

4.877

4.877

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

51.0

42.7

42.7

0.0

0.0

0.0

42.7

51.0

42.7

0.0

0.0

0.0

42.7

42.7

51.0

0.0

0.0

0.0

0.0

0.0

0.0

14.9

0.0

0.0

0.0

0.0

0.0

0.0

14.9

0.0

0.0

0.0

0.0

0.0

0.0

14.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.676

3.371

3.371

10.435

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

53.4

43.6

45.0

0.0

0.0

0.0

43.6

53.5

45.0

0.0

0.0

0.0

45.0

45.0

62.7

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

4.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.543

4.456

4.456

8.68

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

58.7

60.9

55.7

0.0

0.0

0.0

60.9

58.7

55.7

0.0

0.0

0.0

55.7

55.7

81.4

0.0

0.0

0.0

0.0

0.0

0.0

-4.5

0.0

0.0

0.0

0.0

0.0

0.0

-4.5

0.0

0.0

0.0

0.0

0.0

0.0

13.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.956

8.018

8.018

4.193

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

60.4

47.3

53.2

0.0

0.0

0.0

47.3

60.4

53.2

0.0

0.0

0.0

53.2

53.2

66.3

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

9.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.018

11.994

7.006

6.679

90.0

90.0

141.65

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

53.1

40.7

31.0

0.0

0.0

3.2

40.7

59.0

36.0

0.0

0.0

-2.3

31.0

36.0

34.0

0.0

0.0

2.5

0.0

0.0

0.0

3.2

2.3

0.0

0.0

0.0

0.0

2.3

-1.9

0.0

3.2

-2.3

2.5

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

23.025

7.534

3.252

9.355

100.01

106.84

102.46

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

67.8

42.2

46.2

-2.6

-3.1

0.4

42.2

65.7

43.4

3.0

4.8

0.3

46.2

43.4

58.6

0.1

0.3

0.7

-2.6

3.0

0.1

7.0

2.2

3.8

-3.1

4.8

0.3

2.2

16.5

-0.7

0.4

0.3

0.7

3.8

-0.7

10.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.117

7.476

7.476

7.476

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

35.2

43.7

43.7

0.0

0.0

0.0

43.7

35.2

43.7

0.0

0.0

0.0

43.7

43.7

35.2

0.0

0.0

0.0

0.0

0.0

0.0

-22.1

0.0

0.0

0.0

0.0

0.0

0.0

-22.1

0.0

0.0

0.0

0.0

0.0

0.0

-22.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.117

6.538

8.636

8.346

90.0

90.0

131.33

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

52.0

50.5

46.5

0.0

0.0

2.6

50.5

51.1

45.6

0.0

0.0

1.0

46.5

45.6

64.5

0.0

0.0

3.4

0.0

0.0

0.0

-5.4

-16.7

0.0

0.0

0.0

0.0

-16.7

-9.7

0.0

2.6

1.0

3.4

0.0

0.0

6.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.825

3.956

3.956

23.335

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

63.8

56.7

41.9

0.0

0.0

0.0

56.7

63.8

41.9

0.0

0.0

0.0

41.9

41.9

53.4

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

17.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.482

3.472

3.472

4.228

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

65.2

49.6

44.9

0.0

0.0

0.0

49.6

65.2

44.9

0.0

0.0

0.0

44.9

44.9

45.4

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

4.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.652

7.023

7.023

7.023

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

58.5

66.3

66.3

0.0

0.0

0.0

66.3

58.5

66.3

0.0

0.0

0.0

66.3

66.3

58.5

0.0

0.0

0.0

0.0

0.0

0.0

-5.1

0.0

0.0

0.0

0.0

0.0

0.0

-5.1

0.0

0.0

0.0

0.0

0.0

0.0

-5.1