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

Energy distribution

../../../../_images/distribution65.png

Convex hull (formation energy)

../../../../_images/convex65.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.6667

-0.0746

icsd-58607-10-[Au2Ti]

0.6667

-0.0746

icsd-58471-01-[CuZr2]

0.6667

-0.0746

icsd-652553-10-[AlCr2-MoSi2]

0.75

-0.0641

icsd-260285-01-[UCl3]

0.75

-0.0641

icsd-104506-01-[Ni3Sn]

0.8333

-0.0533

icsd-105521-10-[Al5W]

1.0

0.0

Ag

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-sep65.png

Prototype structure energy

../../../../_images/icsd-pred65.png

Phonon density of states

../../../../_images/dos65.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-01-[InMg2]

-3.29658

-3.29808

icsd-167735-01-[Ru2B3]

-3.23305

-3.23239

icsd-105521-01-[Al5W]

-3.22863

-3.22755

icsd-107998-01-[MoNi4]

-3.22654

-3.23208

icsd-58745-10-[Fe6Ge6Mg]

-3.22491

-3.22661

icsd-420250-10-[LiPd2Tl]

-3.17366

-3.17554

icsd-105191-10-[Al3Ti]

-3.17366

-3.17554

icsd-643301-10-[Au3Cd]

-3.16084

-3.1738

icsd-416747-10-[Al3Zr]

-3.16083

-3.1738

icsd-640726-01-[CuSmP2]

-3.16082

-3.1738

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

-3.15687

-3.15817

icsd-69199-10-[U3Si]

-3.15472

-3.16722

icsd-609153-10-[AlPt3]

-3.1547

-3.16717

icsd-181127-01-[Auricupride-AuCu3]

-3.1547

-3.1674

icsd-648572-10-[CuInPt2]

-3.1547

-3.1674

icsd-99787-01-[Fe3Pt]

-3.15467

-3.16739

icsd-649037-10-[Ni3Ti]

-3.1419

-3.13962

icsd-638227-01-[Fluorite-CaF2]

-3.13543

-3.13662

icsd-248490-01-[Pt2Si]

-3.13543

-3.13711

icsd-169457-01-[ZrH2]

-3.13539

-3.13697

icsd-42773-01-[IrGe4]

-3.13237

-3.14872

icsd-260285-10-[UCl3]

-3.12949

-3.11371

icsd-104506-10-[Ni3Sn]

-3.12942

-3.1136

icsd-58607-01-[Au2Ti]

-3.12679

-3.12656

icsd-652553-01-[AlCr2-MoSi2]

-3.12679

-3.12656

icsd-58471-10-[CuZr2]

-3.12678

-3.12656

icsd-150584-01-[Fe13Ge3]

-3.12523

-3.13781

icsd-648748-01-[Pd4Se]

-3.12416

-3.12558

icsd-16504-10-[CrSi2]

-3.10191

-3.10828

icsd-611176-10-[Fe2P]

-3.10014

-3.10598

icsd-5258-10-[FeSi2]

-3.09891

-3.09958

icsd-155842-01-[Co5Fe11]

-3.09409

-3.0866

icsd-105726-10-[Pd5Ti3]

-3.0939

-3.09257

icsd-30446-10-[Fe2B]

-3.09179

-3.09229

icsd-610464-01-[PbClF/Cu2Sb]

-3.08627

-3.0788

icsd-409859-01-[La2Sb]

-3.06985

-3.07214

icsd-189695-10-[CuHg2Ti]

-3.06359

-3.07294

icsd-188260-01-[Heusler-AlCu2Mn]

-3.06359

-3.07294

icsd-103995-10-[Ga3Ti2]

-3.06121

-3.06141

icsd-629406-01-[Cu4Ti3]

-3.05436

-3.05296

icsd-16606-10-[Nb3Te4]

-3.04696

-3.02724

icsd-629380-01-[Al3Os2]

-3.0459

-3.0489

icsd-635642-10-[Hg5Mn2]

-3.04115

-3.07049

icsd-185626-01-[Al3Ni2]

-3.03069

-3.03357

icsd-644708-01-[WC]

-3.02746

-3.02775

icsd-659856-01-[LiPt]

-3.02745

-3.02776

icsd-100654-01-[BiSe]

-3.02436

-3.02365

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

-3.02416

-3.02279

icsd-639037-01-[HgIn]

-3.02416

-3.02279

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

-3.02415

-3.02279

icsd-611618-01-[TiAs]

-3.02231

-3.02258

icsd-618702-01-[ScTe]

-3.02231

-3.02257

icsd-626692-01-[Nickeline-NiAs]

-3.02152

-3.02151

icsd-168897-01-[LaI]

-3.02152

-3.02151

icsd-59586-10-[Pd5Th3]

-3.00883

-3.00933

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

-3.00788

-3.00841

icsd-635060-01-[Fersilicite-FeSi]

-3.00441

-3.00543

icsd-240119-01-[AlLi]

-2.99581

-2.99568

icsd-105636-01-[PbU]

-2.99581

-2.99571

icsd-611457-01-[NbAs]

-2.9958

-2.9957

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

-2.99484

-2.99331

icsd-105948-10-[InNi2]

-2.99426

-2.99323

icsd-639227-01-[Si2U3]

-2.99372

-2.99385

icsd-106325-01-[BiIn]

-2.98967

-2.98758

icsd-42428-01-[Fe3Pt]

-2.98928

-2.98744

icsd-108707-01-[HgMn]

-2.9892

-2.98746

icsd-59508-01-[AuCu]

-2.98919

-2.98746

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

-2.98919

-2.98746

icsd-239-01-[Cu3Se2]

-2.98771

-2.99233

icsd-635208-01-[CoGa3]

-2.97313

-2.93234

icsd-659829-10-[Al2Li3]

-2.96913

-2.96369

icsd-102712-01-[CoU]

-2.96233

-2.95839

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

-2.95689

-2.9568

icsd-629406-10-[Cu4Ti3]

-2.95229

-2.95151

icsd-106786-01-[Hg2Pt]

-2.95203

-2.94774

icsd-650527-01-[CsCl]

-2.94452

-2.93977

icsd-246555-01-[Co2Nd]

-2.93683

-2.93567

icsd-629380-10-[Al3Os2]

-2.93233

-2.93176

icsd-618295-01-[MoC1-x]

-2.93172

-2.93351

icsd-103995-01-[Ga3Ti2]

-2.93166

-2.9336

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

-2.93089

-2.93047

icsd-161109-01-[CoSn]

-2.92611

-2.92637

icsd-639879-01-[In5In4]

-2.92611

-2.92441

icsd-639879-10-[In5In4]

-2.92588

-2.93342

icsd-105726-01-[Pd5Ti3]

-2.91945

-2.92113

icsd-185626-10-[Al3Ni2]

-2.91268

-2.91635

icsd-639148-01-[NiHg4]

-2.91214

-2.90884

icsd-108762-01-[Hg4Pt]

-2.91214

-2.90884

icsd-424636-01-[MnGa4]

-2.91214

-2.90884

icsd-58471-01-[CuZr2]

-2.899

-2.89813

icsd-652553-10-[AlCr2-MoSi2]

-2.89894

-2.89819

icsd-58607-10-[Au2Ti]

-2.89885

-2.89821

icsd-55492-01-[BaPt]

-2.89238

-2.89709

icsd-103775-01-[NaTl]

-2.88665

-2.87903

icsd-59586-01-[Pd5Th3]

-2.88579

-2.8822

icsd-105948-01-[InNi2]

-2.87974

-2.88135

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

-2.87974

-2.88135

icsd-73839-01-[Ni3S2]

-2.87625

-2.84164

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

-2.87257

-2.87171

icsd-611176-01-[Fe2P]

-2.86948

-2.8709

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

-2.86561

-2.86381

icsd-155842-10-[Co5Fe11]

-2.85815

-2.86271

icsd-16504-01-[CrSi2]

-2.85386

-2.85064

icsd-659829-01-[Al2Li3]

-2.85303

-2.87661

icsd-16606-01-[Nb3Te4]

-2.84453

-2.84914

icsd-639227-10-[Si2U3]

-2.84293

-2.84168

icsd-30446-01-[Fe2B]

-2.81595

-2.8157

icsd-260285-01-[UCl3]

-2.81541

-2.81318

icsd-104506-01-[Ni3Sn]

-2.81541

-2.81307

icsd-649037-01-[Ni3Ti]

-2.81062

-2.81022

icsd-105191-01-[Al3Ti]

-2.80974

-2.81207

icsd-420250-01-[LiPd2Tl]

-2.80974

-2.81207

icsd-640726-10-[CuSmP2]

-2.8059

-2.81005

icsd-416747-01-[Al3Zr]

-2.80589

-2.81005

icsd-643301-01-[Au3Cd]

-2.80589

-2.81005

icsd-635642-01-[Hg5Mn2]

-2.80457

-2.79897

icsd-648572-01-[CuInPt2]

-2.80437

-2.80536

icsd-99787-10-[Fe3Pt]

-2.80437

-2.80536

icsd-181127-10-[Auricupride-AuCu3]

-2.80437

-2.80537

icsd-609153-01-[AlPt3]

-2.80437

-2.80545

icsd-69199-01-[U3Si]

-2.80415

-2.80531

icsd-106786-10-[Hg2Pt]

-2.79599

-2.79926

icsd-188260-10-[Heusler-AlCu2Mn]

-2.79114

-2.79246

icsd-189695-01-[CuHg2Ti]

-2.79113

-2.79246

icsd-610464-10-[PbClF/Cu2Sb]

-2.78441

-2.78476

icsd-409859-10-[La2Sb]

-2.78258

-2.78163

icsd-5258-01-[FeSi2]

-2.76688

-2.7671

icsd-107998-10-[MoNi4]

-2.76129

-2.75935

icsd-638227-10-[Fluorite-CaF2]

-2.74138

-2.74019

icsd-248490-10-[Pt2Si]

-2.74132

-2.74039

icsd-169457-10-[ZrH2]

-2.74132

-2.74036

icsd-42472-01-[CoO]

-2.73451

-2.73503

icsd-181788-01-[NaCl]

-2.73451

-2.73519

icsd-150584-10-[Fe13Ge3]

-2.73438

-2.72082

icsd-239-10-[Cu3Se2]

-2.72942

-2.7293

icsd-105521-10-[Al5W]

-2.72928

-2.72562

icsd-42773-10-[IrGe4]

-2.72274

-2.72297

icsd-73839-10-[Ni3S2]

-2.69812

-2.73615

icsd-635208-10-[CoGa3]

-2.69415

-2.69849

icsd-648748-10-[Pd4Se]

-2.67765

-2.68037

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

-2.67423

-2.67318

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

-2.65535

-2.65596

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

-2.64314

-2.64377

icsd-246555-10-[Co2Nd]

-2.64292

-2.64309

icsd-97006-10-[InMg2]

-2.63819

-2.64072

icsd-167735-10-[Ru2B3]

-2.52653

-2.52679

icsd-58745-01-[Fe6Ge6Mg]

-2.47286

-2.44285

icsd-639148-10-[NiHg4]

-2.46759

-2.46716

icsd-108762-10-[Hg4Pt]

-2.46759

-2.46716

icsd-424636-10-[MnGa4]

-2.46758

-2.46716

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.711

6.442

6.442

6.442

90.0

90.0

90.0

DFT

17.09

6.491

6.491

6.491

90.0

90.0

90.0

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

1

2

3

4

5

6

63.0

59.7

59.7

0.0

0.0

0.0

59.7

63.0

59.7

0.0

0.0

0.0

59.7

59.7

63.0

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

26.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.387

4.543

4.543

5.838

90.0

90.0

120.0

DFT

17.572

4.668

4.668

5.588

90.0

90.0

120.0

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

1

2

3

4

5

6

147.3

94.8

61.8

0.0

0.0

0.9

94.8

119.9

55.2

0.0

0.0

0.0

61.8

55.2

74.7

0.0

0.0

0.0

0.0

0.0

0.0

-3.3

0.0

0.0

0.0

0.0

0.0

0.0

-3.3

0.0

0.9

0.0

0.0

0.0

0.0

17.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.931

2.945

2.945

4.509

90.0

90.0

120.0

DFT

16.902

2.968

2.968

4.431

90.0

90.0

120.0

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

1

2

3

4

5

6

148.1

84.1

103.0

0.0

0.0

0.0

84.1

148.1

103.0

0.0

0.0

0.0

103.0

103.0

184.8

0.0

0.0

0.0

0.0

0.0

0.0

30.0

0.0

0.0

0.0

0.0

0.0

0.0

30.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.076

6.496

6.496

4.047

90.0

90.0

90.0

DFT

16.825

6.418

6.418

4.085

90.0

90.0

90.0

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

1

2

3

4

5

6

95.9

45.1

30.2

0.0

0.0

9.6

45.1

95.9

30.2

0.0

0.0

-9.6

30.2

30.2

78.9

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

9.6

-9.6

0.0

0.0

0.0

22.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.187

4.032

4.032

8.46

90.0

90.0

90.0

DFT

17.089

4.049

4.049

8.34

90.0

90.0

90.0

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

1

2

3

4

5

6

95.5

85.7

78.3

0.0

0.0

0.0

85.7

95.5

78.3

0.0

0.0

0.0

78.3

78.3

88.3

0.0

0.0

0.0

0.0

0.0

0.0

32.4

0.0

0.0

0.0

0.0

0.0

0.0

32.4

0.0

0.0

0.0

0.0

0.0

0.0

47.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.157

3.185

3.185

3.185

90.0

90.0

90.0

DFT

16.981

3.238

3.238

3.238

90.0

90.0

90.0

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

1

2

3

4

5

6

39.0

63.9

63.9

0.0

0.0

0.0

63.9

39.0

63.9

0.0

0.0

0.0

63.9

63.9

39.0

0.0

0.0

0.0

0.0

0.0

0.0

47.8

0.0

0.0

0.0

0.0

0.0

0.0

47.8

0.0

0.0

0.0

0.0

0.0

0.0

47.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.154

4.094

4.094

4.094

90.0

90.0

90.0

DFT

16.947

4.077

4.077

4.077

90.0

90.0

90.0

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

1

2

3

4

5

6

89.2

35.1

35.1

0.0

0.0

0.0

35.1

89.2

35.1

0.0

0.0

0.0

35.1

35.1

89.2

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

13.2

0.0

0.0

0.0

0.0

0.0

0.0

13.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.182

4.039

4.039

6.687

90.0

90.0

90.0

DFT

17.885

4.008

4.008

6.681

90.0

90.0

90.0

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

1

2

3

4

5

6

60.0

38.2

51.1

0.0

0.0

0.0

38.2

60.0

51.1

0.0

0.0

0.0

51.1

51.1

107.9

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

28.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.208

4.072

4.072

16.601

90.0

90.0

90.0

DFT

17.096

4.094

4.094

16.319

90.0

90.0

90.0

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

1

2

3

4

5

6

94.8

75.4

76.3

0.0

0.0

0.0

75.4

94.8

76.3

0.0

0.0

0.0

76.3

76.3

95.2

0.0

0.0

0.0

0.0

0.0

0.0

33.7

0.0

0.0

0.0

0.0

0.0

0.0

33.7

0.0

0.0

0.0

0.0

0.0

0.0

39.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.298

5.172

5.172

5.172

90.0

90.0

90.0

DFT

17.073

5.15

5.15

5.15

90.0

90.0

90.0

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

1

2

3

4

5

6

104.5

80.0

80.0

0.0

0.0

0.0

80.0

104.5

80.0

0.0

0.0

0.0

80.0

80.0

104.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.674

6.759

8.827

2.962

90.0

90.0

90.0

DFT

17.805

7.954

7.954

2.814

90.0

90.0

90.0

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

1

2

3

4

5

6

122.2

72.7

74.4

0.0

0.0

0.0

72.7

117.5

81.9

0.0

0.0

0.0

74.4

81.9

139.6

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

32.7

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

17.071

5.718

10.012

5.006

72.36

90.0

90.0

DFT

17.215

5.673

9.877

4.916

90.0

90.0

90.0

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

1

2

3

4

5

6

90.7

46.8

58.4

-10.8

0.0

0.0

46.8

67.0

52.0

8.1

0.0

0.0

58.4

52.0

87.5

0.7

0.0

0.0

-10.8

8.1

0.7

26.9

0.0

0.0

0.0

0.0

0.0

0.0

23.7

-12.8

0.0

0.0

0.0

0.0

-12.8

18.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.325

2.919

13.745

7.772

90.0

90.0

90.0

DFT

17.208

2.925

13.577

7.801

90.0

90.0

90.0

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

1

2

3

4

5

6

127.4

52.5

62.7

0.0

0.0

0.0

52.5

134.5

79.3

0.0

0.0

0.0

62.7

79.3

139.5

0.0

0.0

0.0

0.0

0.0

0.0

24.6

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

17.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.465

4.002

4.002

6.916

90.0

90.0

90.0

DFT

18.106

3.993

3.993

6.813

90.0

90.0

90.0

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

1

2

3

4

5

6

83.6

74.5

78.7

0.0

0.0

0.0

74.5

55.6

65.6

0.0

0.0

0.0

78.7

65.6

151.3

0.0

0.0

0.0

0.0

0.0

0.0

-109.6

0.0

0.0

0.0

0.0

0.0

0.0

-109.6

0.0

0.0

0.0

0.0

0.0

0.0

27.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.15

5.818

5.818

4.68

90.0

90.0

120.0

DFT

17.112

5.811

5.811

4.682

90.0

90.0

120.0

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

1

2

3

4

5

6

124.7

79.9

72.0

0.0

0.0

0.0

79.9

124.7

72.0

0.0

0.0

0.0

72.0

72.0

153.6

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

22.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.204

5.815

5.815

9.401

90.0

90.0

120.0

DFT

17.087

5.796

5.796

9.397

90.0

90.0

120.0

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

1

2

3

4

5

6

118.1

75.2

65.1

0.0

0.0

0.0

75.2

118.1

65.1

0.0

0.0

0.0

65.1

65.1

140.2

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

21.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.343

3.095

13.218

7.632

90.0

90.0

90.0

DFT

17.314

3.302

12.794

7.376

90.0

90.0

90.0

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

1

2

3

4

5

6

89.9

73.5

73.5

0.0

0.0

0.0

73.5

88.2

60.3

0.0

0.0

0.0

73.5

60.3

88.2

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

20.3

0.0

0.0

0.0

0.0

0.0

0.0

20.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.356

6.55

6.55

4.046

90.0

90.0

90.0

DFT

17.251

6.471

6.471

4.12

90.0

90.0

90.0

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

1

2

3

4

5

6

109.8

67.6

82.8

0.0

0.0

-9.6

67.6

109.8

82.8

0.0

0.0

9.6

82.8

82.8

91.5

0.0

0.0

0.0

0.0

0.0

0.0

42.5

0.0

0.0

0.0

0.0

0.0

0.0

42.5

0.0

-9.6

9.6

0.0

0.0

0.0

30.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.619

4.888

5.563

9.06

99.96

117.75

94.16

DFT

17.994

5.29

5.29

8.912

90.0

90.0

120.0

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

1

2

3

4

5

6

125.0

69.4

59.9

-0.1

-3.1

0.8

69.4

94.9

67.6

17.1

-4.9

2.3

59.9

67.6

111.6

4.0

-2.5

-3.2

-0.1

17.1

4.0

23.6

-2.4

-1.8

-3.1

-4.9

-2.5

-2.4

22.1

3.3

0.8

2.3

-3.2

-1.8

3.3

18.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.231

4.949

4.949

7.311

90.0

90.0

120.0

DFT

17.132

4.929

4.929

7.329

90.0

90.0

120.0

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

1

2

3

4

5

6

136.5

85.4

61.3

0.0

0.0

0.0

85.4

136.5

61.3

0.0

0.0

0.0

61.3

61.3

136.4

0.0

0.0

0.0

0.0

0.0

0.0

-33.8

0.0

0.0

0.0

0.0

0.0

0.0

-33.8

0.0

0.0

0.0

0.0

0.0

0.0

25.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.896

6.466

6.466

6.466

90.0

90.0

90.0

DFT

17.181

6.502

6.502

6.502

90.0

90.0

90.0

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

1

2

3

4

5

6

93.1

101.3

101.3

0.0

0.0

0.0

101.3

93.1

101.3

0.0

0.0

0.0

101.3

101.3

93.1

0.0

0.0

0.0

0.0

0.0

0.0

52.8

0.0

0.0

0.0

0.0

0.0

0.0

52.8

0.0

0.0

0.0

0.0

0.0

0.0

52.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.887

4.578

4.578

5.583

90.0

90.0

120.0

DFT

16.973

4.567

4.567

5.639

90.0

90.0

120.0

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

1

2

3

4

5

6

173.3

94.8

74.9

0.0

0.0

0.0

94.8

173.3

74.9

0.0

0.0

0.0

74.9

74.9

165.9

0.0

0.0

0.0

0.0

0.0

0.0

27.4

0.0

0.0

0.0

0.0

0.0

0.0

27.4

0.0

0.0

0.0

0.0

0.0

0.0

39.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.275

4.104

4.104

4.104

90.0

90.0

90.0

DFT

17.136

4.092

4.092

4.092

90.0

90.0

90.0

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

1

2

3

4

5

6

92.4

70.7

70.7

0.0

0.0

0.0

70.7

92.4

70.7

0.0

0.0

0.0

70.7

70.7

92.4

0.0

0.0

0.0

0.0

0.0

0.0

33.7

0.0

0.0

0.0

0.0

0.0

0.0

33.7

0.0

0.0

0.0

0.0

0.0

0.0

33.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.062

2.95

2.95

9.053

90.0

90.0

120.0

DFT

16.976

2.969

2.969

8.894

90.0

90.0

120.0

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

1

2

3

4

5

6

113.4

63.8

74.0

0.0

0.0

0.0

63.8

113.4

74.0

0.0

0.0

0.0

74.0

74.0

130.7

0.0

0.0

0.0

0.0

0.0

0.0

24.3

0.0

0.0

0.0

0.0

0.0

0.0

24.3

0.0

0.0

0.0

0.0

0.0

0.0

24.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.038

4.07

4.07

8.228

90.0

90.0

90.0

DFT

16.954

4.072

4.072

8.178

90.0

90.0

90.0

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

1

2

3

4

5

6

103.3

39.5

47.5

0.0

0.0

0.0

39.5

103.3

47.5

0.0

0.0

0.0

47.5

47.5

143.0

0.0

0.0

0.0

0.0

0.0

0.0

18.1

0.0

0.0

0.0

0.0

0.0

0.0

18.1

0.0

0.0

0.0

0.0

0.0

0.0

13.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.809

8.605

7.102

2.914

90.0

90.0

90.0

DFT

17.73

7.082

7.082

3.535

90.0

90.0

90.0

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

1

2

3

4

5

6

88.8

70.2

68.6

0.0

0.0

0.0

70.2

108.5

70.6

0.0

0.0

0.0

68.6

70.6

126.6

0.0

0.0

0.0

0.0

0.0

0.0

20.1

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

-10.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.171

5.047

5.047

9.339

90.0

90.0

120.0

DFT

18.841

5.484

5.484

8.681

90.0

90.0

120.0

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

1

2

3

4

5

6

149.8

84.5

71.9

0.0

0.0

0.0

84.5

149.8

71.9

0.0

0.0

0.0

71.9

71.9

124.0

0.0

0.0

0.0

0.0

0.0

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

32.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.203

4.934

4.934

7.343

90.0

90.0

120.0

DFT

17.216

4.878

4.878

7.521

90.0

90.0

120.0

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

1

2

3

4

5

6

135.3

79.8

62.4

0.0

0.0

0.0

79.8

135.3

62.4

0.0

0.0

0.0

62.4

62.4

90.3

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

27.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.824

6.582

6.582

6.582

90.0

90.0

90.0

DFT

17.516

6.544

6.544

6.544

90.0

90.0

90.0

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

1

2

3

4

5

6

42.2

96.1

96.1

0.0

0.0

0.0

96.1

42.2

96.1

0.0

0.0

0.0

96.1

96.1

42.2

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.288

5.825

5.825

9.412

90.0

90.0

120.0

DFT

17.102

5.714

5.714

9.678

90.0

90.0

120.0

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

1

2

3

4

5

6

70.4

46.1

57.2

0.0

0.0

0.0

46.1

70.4

57.2

0.0

0.0

0.0

57.2

57.2

76.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

12.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.12

4.08

4.08

16.457

90.0

90.0

90.0

DFT

16.975

4.075

4.075

16.359

90.0

90.0

90.0

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

1

2

3

4

5

6

93.2

33.5

38.5

0.0

0.0

0.0

33.5

93.2

38.5

0.0

0.0

0.0

38.5

38.5

100.6

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

13.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.893

2.934

2.934

3.925

90.0

90.0

90.0

DFT

16.974

2.902

2.902

4.03

90.0

90.0

90.0

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

1

2

3

4

5

6

120.9

68.3

65.9

0.0

0.0

0.0

68.3

120.9

65.9

0.0

0.0

0.0

65.9

65.9

90.0

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

28.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.324

6.643

6.643

6.643

90.0

90.0

90.0

DFT

17.524

6.545

6.545

6.545

90.0

90.0

90.0

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

1

2

3

4

5

6

63.5

102.4

102.4

0.0

0.0

0.0

102.4

63.5

102.4

0.0

0.0

0.0

102.4

102.4

63.5

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4