gtinv-182 (Al-Ga-2022-06-12)

Energy distribution

../../../../_images/distribution101.png

Convex hull (formation energy)

../../../../_images/convex101.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

1.0

0.0

Ga

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-sep101.png

Prototype structure energy

../../../../_images/icsd-pred101.png

Phonon density of states

../../../../_images/dos101.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-01-[InMg2]

-3.28381

-3.28383

icsd-105521-01-[Al5W]

-3.26189

-3.26174

icsd-58745-10-[Fe6Ge6Mg]

-3.25548

-3.2618

icsd-107998-01-[MoNi4]

-3.2428

-3.24279

icsd-167735-01-[Ru2B3]

-3.22497

-3.22558

icsd-420250-10-[LiPd2Tl]

-3.19562

-3.19615

icsd-105191-10-[Al3Ti]

-3.19562

-3.19615

icsd-643301-10-[Au3Cd]

-3.19392

-3.19502

icsd-416747-10-[Al3Zr]

-3.19392

-3.19502

icsd-640726-01-[CuSmP2]

-3.19391

-3.19502

icsd-648572-10-[CuInPt2]

-3.19369

-3.19337

icsd-609153-10-[AlPt3]

-3.19361

-3.19329

icsd-181127-01-[Auricupride-AuCu3]

-3.1936

-3.19337

icsd-99787-01-[Fe3Pt]

-3.19359

-3.19336

icsd-69199-10-[U3Si]

-3.19352

-3.19355

icsd-649037-10-[Ni3Ti]

-3.17983

-3.18338

icsd-150584-01-[Fe13Ge3]

-3.17283

-3.17412

icsd-104506-10-[Ni3Sn]

-3.16856

-3.16793

icsd-260285-10-[UCl3]

-3.16846

-3.16795

icsd-42773-01-[IrGe4]

-3.15492

-3.15815

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

-3.1351

-3.1352

icsd-58471-10-[CuZr2]

-3.12955

-3.12922

icsd-652553-01-[AlCr2-MoSi2]

-3.12951

-3.12914

icsd-58607-01-[Au2Ti]

-3.12918

-3.1294

icsd-188260-01-[Heusler-AlCu2Mn]

-3.12095

-3.12067

icsd-189695-10-[CuHg2Ti]

-3.12095

-3.12067

icsd-648748-01-[Pd4Se]

-3.10949

-3.10938

icsd-155842-01-[Co5Fe11]

-3.10136

-3.09943

icsd-16504-10-[CrSi2]

-3.10072

-3.10066

icsd-611176-10-[Fe2P]

-3.09437

-3.09697

icsd-105726-10-[Pd5Ti3]

-3.09311

-3.09283

icsd-610464-01-[PbClF/Cu2Sb]

-3.08633

-3.0857

icsd-409859-01-[La2Sb]

-3.08499

-3.0839

icsd-103995-10-[Ga3Ti2]

-3.06741

-3.06799

icsd-635642-10-[Hg5Mn2]

-3.06479

-3.06561

icsd-105948-10-[InNi2]

-3.06173

-3.06241

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

-3.06173

-3.06241

icsd-629406-01-[Cu4Ti3]

-3.05884

-3.05732

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

-3.03418

-3.03252

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

-3.03161

-3.03136

icsd-629380-01-[Al3Os2]

-3.03045

-3.02953

icsd-59586-10-[Pd5Th3]

-3.03034

-3.02944

icsd-16606-10-[Nb3Te4]

-3.0295

-3.02727

icsd-248490-01-[Pt2Si]

-3.02675

-3.02686

icsd-169457-01-[ZrH2]

-3.02675

-3.02686

icsd-638227-01-[Fluorite-CaF2]

-3.02674

-3.02707

icsd-30446-10-[Fe2B]

-3.01863

-3.01955

icsd-106786-01-[Hg2Pt]

-3.01615

-3.01591

icsd-246555-01-[Co2Nd]

-3.01085

-3.01114

icsd-659829-10-[Al2Li3]

-3.00514

-3.00785

icsd-5258-10-[FeSi2]

-2.99951

-3.00064

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

-2.999

-2.99876

icsd-100654-01-[BiSe]

-2.9956

-2.99562

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

-2.99133

-2.99051

icsd-639037-01-[HgIn]

-2.99132

-2.9905

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

-2.99132

-2.9905

icsd-639227-01-[Si2U3]

-2.99068

-2.99067

icsd-611618-01-[TiAs]

-2.98983

-2.9897

icsd-618702-01-[ScTe]

-2.98983

-2.9897

icsd-626692-01-[Nickeline-NiAs]

-2.98783

-2.98747

icsd-168897-01-[LaI]

-2.98783

-2.98747

icsd-611457-01-[NbAs]

-2.98662

-2.98683

icsd-105636-01-[PbU]

-2.98662

-2.98683

icsd-239-01-[Cu3Se2]

-2.98582

-2.98584

icsd-59508-01-[AuCu]

-2.98264

-2.98276

icsd-108707-01-[HgMn]

-2.98264

-2.98276

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

-2.98264

-2.98277

icsd-42428-01-[Fe3Pt]

-2.98255

-2.98273

icsd-106325-01-[BiIn]

-2.98107

-2.98124

icsd-659856-01-[LiPt]

-2.97736

-2.97723

icsd-644708-01-[WC]

-2.97733

-2.97722

icsd-639879-01-[In5In4]

-2.97293

-2.97295

icsd-185626-01-[Al3Ni2]

-2.97195

-2.97215

icsd-102712-01-[CoU]

-2.96178

-2.96088

icsd-73839-01-[Ni3S2]

-2.95587

-2.95446

icsd-635208-01-[CoGa3]

-2.94734

-2.93979

icsd-629406-10-[Cu4Ti3]

-2.9435

-2.94223

icsd-635060-01-[Fersilicite-FeSi]

-2.94025

-2.93986

icsd-650527-01-[CsCl]

-2.93829

-2.93802

icsd-618295-01-[MoC1-x]

-2.93346

-2.93343

icsd-103775-01-[NaTl]

-2.92974

-2.93

icsd-240119-01-[AlLi]

-2.92973

-2.92928

icsd-239-10-[Cu3Se2]

-2.92483

-2.92467

icsd-629380-10-[Al3Os2]

-2.90979

-2.91026

icsd-103995-01-[Ga3Ti2]

-2.907

-2.90732

icsd-639879-10-[In5In4]

-2.89952

-2.89975

icsd-161109-01-[CoSn]

-2.89868

-2.89879

icsd-105726-01-[Pd5Ti3]

-2.8917

-2.89184

icsd-55492-01-[BaPt]

-2.88748

-2.88778

icsd-639148-01-[NiHg4]

-2.88178

-2.88185

icsd-108762-01-[Hg4Pt]

-2.88178

-2.88185

icsd-424636-01-[MnGa4]

-2.88178

-2.88185

icsd-59586-01-[Pd5Th3]

-2.8779

-2.87748

icsd-16606-01-[Nb3Te4]

-2.86881

-2.87005

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

-2.86876

-2.86894

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

-2.86164

-2.86158

icsd-5258-01-[FeSi2]

-2.86153

-2.86139

icsd-58471-01-[CuZr2]

-2.86145

-2.86096

icsd-652553-10-[AlCr2-MoSi2]

-2.86141

-2.86096

icsd-58607-10-[Au2Ti]

-2.8614

-2.86096

icsd-659829-01-[Al2Li3]

-2.86118

-2.86497

icsd-639227-10-[Si2U3]

-2.85273

-2.85275

icsd-185626-10-[Al3Ni2]

-2.85263

-2.85296

icsd-30446-01-[Fe2B]

-2.84743

-2.84757

icsd-611176-01-[Fe2P]

-2.8465

-2.84721

icsd-16504-01-[CrSi2]

-2.84645

-2.84648

icsd-155842-10-[Co5Fe11]

-2.84235

-2.84028

icsd-638227-10-[Fluorite-CaF2]

-2.8398

-2.83865

icsd-248490-10-[Pt2Si]

-2.8398

-2.8391

icsd-169457-10-[ZrH2]

-2.83977

-2.8391

icsd-42472-01-[CoO]

-2.82544

-2.8249

icsd-181788-01-[NaCl]

-2.82544

-2.82474

icsd-610464-10-[PbClF/Cu2Sb]

-2.82538

-2.82482

icsd-635642-01-[Hg5Mn2]

-2.8191

-2.81601

icsd-409859-10-[La2Sb]

-2.8166

-2.8164

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

-2.80972

-2.80993

icsd-105948-01-[InNi2]

-2.80972

-2.80993

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

-2.79961

-2.79967

icsd-105191-01-[Al3Ti]

-2.79642

-2.79641

icsd-420250-01-[LiPd2Tl]

-2.79642

-2.79642

icsd-73839-10-[Ni3S2]

-2.79603

-2.79664

icsd-106786-10-[Hg2Pt]

-2.79468

-2.79487

icsd-416747-01-[Al3Zr]

-2.79422

-2.79556

icsd-640726-10-[CuSmP2]

-2.79422

-2.79556

icsd-643301-01-[Au3Cd]

-2.79422

-2.79556

icsd-181127-10-[Auricupride-AuCu3]

-2.79325

-2.7925

icsd-99787-10-[Fe3Pt]

-2.79325

-2.7925

icsd-648572-01-[CuInPt2]

-2.79325

-2.7925

icsd-609153-01-[AlPt3]

-2.79324

-2.79318

icsd-69199-01-[U3Si]

-2.79324

-2.79317

icsd-649037-01-[Ni3Ti]

-2.78663

-2.78918

icsd-104506-01-[Ni3Sn]

-2.78025

-2.7803

icsd-260285-01-[UCl3]

-2.78017

-2.77974

icsd-189695-01-[CuHg2Ti]

-2.76335

-2.76354

icsd-188260-10-[Heusler-AlCu2Mn]

-2.76334

-2.76354

icsd-107998-10-[MoNi4]

-2.7625

-2.76226

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

-2.75188

-2.75201

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

-2.74083

-2.74125

icsd-648748-10-[Pd4Se]

-2.73746

-2.73821

icsd-105521-10-[Al5W]

-2.73629

-2.736

icsd-42773-10-[IrGe4]

-2.73408

-2.73227

icsd-150584-10-[Fe13Ge3]

-2.72566

-2.72524

icsd-167735-10-[Ru2B3]

-2.72513

-2.72454

icsd-246555-10-[Co2Nd]

-2.71164

-2.71351

icsd-97006-10-[InMg2]

-2.70165

-2.7022

icsd-635208-10-[CoGa3]

-2.66853

-2.67582

icsd-639148-10-[NiHg4]

-2.6093

-2.6095

icsd-108762-10-[Hg4Pt]

-2.6093

-2.6095

icsd-424636-10-[MnGa4]

-2.6093

-2.6095

icsd-58745-01-[Fe6Ge6Mg]

-2.59086

-2.59559

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.826

6.583

6.583

6.583

90.0

90.0

90.0

DFT

17.956

6.598

6.598

6.598

90.0

90.0

90.0

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

1

2

3

4

5

6

72.2

56.1

56.1

0.0

0.0

0.0

56.1

72.2

56.1

0.0

0.0

0.0

56.1

56.1

72.2

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

0.0

8.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.098

5.017

5.017

5.757

74.11

105.89

132.1

DFT

17.608

4.679

4.679

5.572

90.0

90.0

120.0

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

1

2

3

4

5

6

85.7

47.6

44.1

-0.5

2.3

3.7

47.6

84.1

49.0

-1.9

3.0

-5.0

44.1

49.0

81.0

1.3

-3.0

2.9

-0.5

-1.9

1.3

19.4

1.9

0.0

2.3

3.0

-3.0

1.9

16.0

-0.2

3.7

-5.0

2.9

0.0

-0.2

17.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.678

2.897

2.897

4.866

90.0

90.0

120.0

DFT

17.684

2.914

2.914

4.811

90.0

90.0

120.0

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

1

2

3

4

5

6

82.6

58.5

42.3

0.0

0.0

0.0

58.5

82.6

42.3

0.0

0.0

0.0

42.3

42.3

68.8

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

12.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.856

6.464

6.464

4.034

90.0

90.0

90.0

DFT

16.852

6.446

6.446

4.056

90.0

90.0

90.0

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

1

2

3

4

5

6

105.2

65.2

67.5

0.0

0.0

-3.0

65.2

105.2

67.5

0.0

0.0

3.0

67.5

67.5

101.3

0.0

0.0

0.0

0.0

0.0

0.0

26.2

0.0

0.0

0.0

0.0

0.0

0.0

26.2

0.0

-3.0

3.0

0.0

0.0

0.0

21.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.301

4.179

4.179

8.382

90.0

90.0

90.0

DFT

18.231

4.082

4.082

8.752

90.0

90.0

90.0

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

1

2

3

4

5

6

64.5

52.4

57.1

0.0

0.0

0.0

52.4

64.5

57.1

0.0

0.0

0.0

57.1

57.1

68.4

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

10.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.88

3.295

3.295

3.295

90.0

90.0

90.0

DFT

17.963

3.3

3.3

3.3

90.0

90.0

90.0

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

1

2

3

4

5

6

38.6

64.6

64.6

0.0

0.0

0.0

64.6

38.6

64.6

0.0

0.0

0.0

64.6

64.6

38.6

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.065

4.087

4.087

4.087

90.0

90.0

90.0

DFT

16.964

4.079

4.079

4.079

90.0

90.0

90.0

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

1

2

3

4

5

6

84.9

55.0

55.0

0.0

0.0

0.0

55.0

84.9

55.0

0.0

0.0

0.0

55.0

55.0

84.9

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.177

4.012

4.012

6.777

90.0

90.0

90.0

DFT

18.194

3.984

3.984

6.878

90.0

90.0

90.0

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

1

2

3

4

5

6

77.0

52.8

51.9

0.0

0.0

0.0

52.8

77.0

51.9

0.0

0.0

0.0

51.9

51.9

93.9

0.0

0.0

0.0

0.0

0.0

0.0

-25.9

0.0

0.0

0.0

0.0

0.0

0.0

-25.9

0.0

0.0

0.0

0.0

0.0

0.0

31.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.285

4.183

4.183

16.724

90.0

90.0

90.0

DFT

18.259

4.079

4.079

17.563

90.0

90.0

90.0

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

1

2

3

4

5

6

60.5

49.2

52.3

0.0

0.0

0.0

49.2

60.5

52.3

0.0

0.0

0.0

52.3

52.3

64.5

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

10.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.178

5.259

5.259

5.259

90.0

90.0

90.0

DFT

18.118

5.253

5.253

5.253

90.0

90.0

90.0

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

1

2

3

4

5

6

36.2

76.2

76.2

0.0

0.0

0.0

76.2

36.2

76.2

0.0

0.0

0.0

76.2

76.2

36.2

0.0

0.0

0.0

0.0

0.0

0.0

-2.6

0.0

0.0

0.0

0.0

0.0

0.0

-2.6

0.0

0.0

0.0

0.0

0.0

0.0

-2.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.5

6.538

9.709

2.914

90.0

90.0

90.0

DFT

18.21

7.939

7.939

2.889

90.0

90.0

90.0

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

1

2

3

4

5

6

92.4

56.7

47.9

0.0

0.0

0.0

56.7

53.7

48.8

0.0

0.0

0.0

47.9

48.8

87.9

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

4.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.203

5.718

9.903

4.861

90.0

90.0

90.0

DFT

17.169

5.747

9.999

4.781

90.0

90.0

90.0

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

1

2

3

4

5

6

106.5

71.1

56.9

0.0

0.0

0.0

71.1

106.5

56.9

0.0

0.0

0.0

56.9

56.9

93.9

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

1.9

0.0

0.0

0.0

0.0

0.0

0.0

17.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.342

2.848

12.515

9.262

90.0

90.0

90.0

DFT

18.2

2.896

13.869

8.157

90.0

90.0

90.0

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

1

2

3

4

5

6

84.4

43.0

51.6

0.5

0.0

0.0

43.0

67.2

61.4

0.0

0.0

0.0

51.6

61.4

62.6

0.1

0.0

0.0

0.5

0.0

0.1

-531.0

0.0

0.0

0.0

0.0

0.0

0.0

2.9

-0.7

0.0

0.0

0.0

0.0

-0.7

2.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.734

3.894

3.894

7.412

90.0

90.0

90.0

DFT

19.02

3.91

3.91

7.464

90.0

90.0

90.0

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

1

2

3

4

5

6

70.3

60.5

42.6

0.0

0.0

0.0

60.5

70.3

42.6

0.0

0.0

0.0

42.6

42.6

76.5

0.0

0.0

0.0

0.0

0.0

0.0

-2.4

0.0

0.0

0.0

0.0

0.0

0.0

-2.4

0.0

0.0

0.0

0.0

0.0

0.0

30.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.406

5.814

10.07

5.03

90.0

90.0

90.0

DFT

18.387

5.891

10.157

4.917

90.0

90.0

90.0

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

1

2

3

4

5

6

66.2

54.9

43.5

0.0

0.0

0.0

54.9

64.9

43.0

0.0

0.0

0.0

43.5

43.0

61.3

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

-1.9

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

18.331

5.859

5.859

9.865

90.0

90.0

120.0

DFT

18.307

5.905

5.905

9.701

90.0

90.0

120.0

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

1

2

3

4

5

6

64.5

51.5

44.3

0.0

0.0

0.0

51.5

64.5

44.3

0.0

0.0

0.0

44.3

44.3

65.5

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

6.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.34

2.837

13.805

7.97

90.0

90.0

90.0

DFT

17.328

2.84

13.724

8.002

90.0

90.0

90.0

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

1

2

3

4

5

6

110.3

54.4

54.4

0.0

0.0

0.0

54.4

77.4

68.7

0.0

0.0

0.0

54.4

68.7

77.4

0.0

0.0

0.0

0.0

0.0

0.0

4.4

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

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.4

6.582

6.582

4.247

90.0

90.0

90.0

DFT

18.384

6.731

6.731

4.057

90.0

90.0

90.0

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

1

2

3

4

5

6

66.7

55.3

56.1

0.0

0.0

-3.2

55.3

66.7

56.1

0.0

0.0

3.2

56.1

56.1

62.3

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

-3.2

3.2

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

17.225

5.014

5.014

9.493

90.0

90.0

120.0

DFT

18.539

5.465

5.465

8.601

90.0

90.0

120.0

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

1

2

3

4

5

6

87.0

57.3

44.6

0.0

0.0

0.0

57.3

87.0

44.6

0.0

0.0

0.0

44.6

44.6

91.6

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.103

5.101

5.101

7.231

90.0

90.0

120.0

DFT

18.217

5.04

5.04

7.453

90.0

90.0

120.0

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

1

2

3

4

5

6

64.1

49.6

46.3

0.0

0.0

0.0

49.6

64.1

46.3

0.0

0.0

0.0

46.3

46.3

80.7

0.0

0.0

0.0

0.0

0.0

0.0

4.7

0.0

0.0

0.0

0.0

0.0

0.0

4.7

0.0

0.0

0.0

0.0

0.0

0.0

7.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.435

6.657

6.657

6.657

90.0

90.0

90.0

DFT

18.621

6.679

6.679

6.679

90.0

90.0

90.0

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

1

2

3

4

5

6

35.1

55.4

55.4

0.0

0.0

0.0

55.4

35.1

55.4

0.0

0.0

0.0

55.4

55.4

35.1

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.037

5.092

5.092

5.834

105.56

74.44

131.54

DFT

18.648

4.747

4.747

5.734

90.0

90.0

120.0

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

1

2

3

4

5

6

74.8

51.2

49.0

0.1

-0.6

0.8

51.2

69.2

50.5

0.7

-1.1

-4.0

49.0

50.5

69.4

-1.5

3.2

1.0

0.1

0.7

-1.5

9.8

0.7

0.1

-0.6

-1.1

3.2

0.7

8.5

0.2

0.8

-4.0

1.0

0.1

0.2

9.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.31

4.184

4.184

4.184

90.0

90.0

90.0

DFT

18.248

4.179

4.179

4.179

90.0

90.0

90.0

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

1

2

3

4

5

6

58.9

48.3

48.3

0.0

0.0

0.0

48.3

58.9

48.3

0.0

0.0

0.0

48.3

48.3

58.9

0.0

0.0

0.0

0.0

0.0

0.0

10.3

0.0

0.0

0.0

0.0

0.0

0.0

10.3

0.0

0.0

0.0

0.0

0.0

0.0

10.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.569

2.916

2.916

9.54

90.0

90.0

120.0

DFT

17.615

2.906

2.906

9.634

90.0

90.0

120.0

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

1

2

3

4

5

6

82.0

57.0

47.1

0.0

0.0

0.0

57.0

82.0

47.1

0.0

0.0

0.0

47.1

47.1

74.8

0.0

0.0

0.0

0.0

0.0

0.0

6.9

0.0

0.0

0.0

0.0

0.0

0.0

6.9

0.0

0.0

0.0

0.0

0.0

0.0

12.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.007

4.065

4.065

8.235

90.0

90.0

90.0

DFT

16.938

4.042

4.042

8.294

90.0

90.0

90.0

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

1

2

3

4

5

6

90.5

64.2

60.7

0.0

0.0

0.0

64.2

90.5

60.7

0.0

0.0

0.0

60.7

60.7

98.2

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

24.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.907

6.994

6.994

3.866

90.0

90.0

90.0

DFT

18.968

7.017

7.017

3.852

90.0

90.0

90.0

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

1

2

3

4

5

6

-27726.4

27865.8

58.9

0.0

0.0

0.0

27865.8

-27726.2

58.9

0.0

0.0

0.0

58.9

58.9

84.3

0.0

0.0

0.0

0.0

0.0

0.0

14.6

0.0

0.0

0.0

0.0

0.0

0.0

14.6

0.0

0.0

0.0

0.0

0.0

0.0

9.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.078

6.593

6.593

8.315

90.0

90.0

143.12

DFT

19.043

5.755

5.755

7.966

90.0

90.0

120.0

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

1

2

3

4

5

6

66.6

49.1

52.7

0.0

0.0

1.9

49.1

62.7

48.6

0.0

0.0

-3.3

52.7

48.6

65.6

0.0

0.0

-1.5

0.0

0.0

0.0

10.1

-0.1

0.0

0.0

0.0

0.0

-0.1

10.2

0.0

1.9

-3.3

-1.5

0.0

0.0

9.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.552

5.002

5.002

7.291

90.0

90.0

120.0

DFT

17.438

4.976

4.976

7.319

90.0

90.0

120.0

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

1

2

3

4

5

6

82.6

54.9

45.3

0.0

0.0

0.0

54.9

82.6

45.3

0.0

0.0

0.0

45.3

45.3

100.3

0.0

0.0

0.0

0.0

0.0

0.0

-3.5

0.0

0.0

0.0

0.0

0.0

0.0

-3.5

0.0

0.0

0.0

0.0

0.0

0.0

13.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.144

6.621

6.621

6.621

90.0

90.0

90.0

DFT

18.181

6.626

6.626

6.626

90.0

90.0

90.0

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

1

2

3

4

5

6

35.1

67.1

67.1

0.0

0.0

0.0

67.1

35.1

67.1

0.0

0.0

0.0

67.1

67.1

35.1

0.0

0.0

0.0

0.0

0.0

0.0

16.6

0.0

0.0

0.0

0.0

0.0

0.0

16.6

0.0

0.0

0.0

0.0

0.0

0.0

16.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.158

5.748

5.748

9.595

90.0

90.0

120.0

DFT

17.042

5.763

5.763

9.481

90.0

90.0

120.0

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

1

2

3

4

5

6

97.8

62.1

55.0

0.0

0.0

0.0

62.1

97.8

55.0

0.0

0.0

0.0

55.0

55.0

96.4

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

17.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.04

4.073

4.073

16.433

90.0

90.0

90.0

DFT

16.943

4.059

4.059

16.452

90.0

90.0

90.0

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

1

2

3

4

5

6

85.3

58.3

56.8

0.0

0.0

0.0

58.3

85.3

56.8

0.0

0.0

0.0

56.8

56.8

87.8

0.0

0.0

0.0

0.0

0.0

0.0

21.1

0.0

0.0

0.0

0.0

0.0

0.0

21.1

0.0

0.0

0.0

0.0

0.0

0.0

22.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.651

2.944

2.944

4.072

90.0

90.0

90.0

DFT

17.602

2.948

2.948

4.051

90.0

90.0

90.0

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

1

2

3

4

5

6

72.7

45.7

51.4

0.0

0.0

0.0

45.7

72.7

51.4

0.0

0.0

0.0

51.4

51.4

77.3

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

5.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.353

6.524

6.524

6.524

90.0

90.0

90.0

DFT

17.54

6.547

6.547

6.547

90.0

90.0

90.0

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

1

2

3

4

5

6

56.6

94.8

94.8

0.0

0.0

0.0

94.8

56.6

94.8

0.0

0.0

0.0

94.8

94.8

56.6

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.1