pair-51 (Al-Au-2022-06-12)

Energy distribution

../../../../_images/distribution74.png

Convex hull (formation energy)

../../../../_images/convex74.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.3333

-0.4402

icsd-638227-01-[Fluorite-CaF2]

0.3333

-0.4402

icsd-248490-01-[Pt2Si]

0.3333

-0.4402

icsd-169457-01-[ZrH2]

0.6667

-0.3278

icsd-58607-10-[Au2Ti]

0.6667

-0.3278

icsd-58471-01-[CuZr2]

0.6667

-0.3278

icsd-652553-10-[AlCr2-MoSi2]

0.8

-0.2282

icsd-107998-10-[MoNi4]

1.0

0.0

Au

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-sep74.png

Prototype structure energy

../../../../_images/icsd-pred74.png

Phonon density of states

../../../../_images/dos74.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-169457-01-[ZrH2]

-3.73879

-3.73792

icsd-248490-01-[Pt2Si]

-3.73874

-3.73794

icsd-638227-01-[Fluorite-CaF2]

-3.73872

-3.73783

icsd-185626-01-[Al3Ni2]

-3.61467

-3.62288

icsd-610464-01-[PbClF/Cu2Sb]

-3.59182

-3.59504

icsd-55492-01-[BaPt]

-3.57632

-3.57324

icsd-644708-01-[WC]

-3.57611

-3.57422

icsd-659856-01-[LiPt]

-3.57605

-3.57423

icsd-239-01-[Cu3Se2]

-3.57293

-3.58305

icsd-611176-10-[Fe2P]

-3.5643

-3.59008

icsd-635060-01-[Fersilicite-FeSi]

-3.55843

-3.5664

icsd-185626-10-[Al3Ni2]

-3.54057

-3.54068

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

-3.53968

-3.53664

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

-3.53944

-3.5367

icsd-639037-01-[HgIn]

-3.53944

-3.5367

icsd-409859-01-[La2Sb]

-3.5356

-3.53641

icsd-629380-01-[Al3Os2]

-3.53487

-3.53648

icsd-618702-01-[ScTe]

-3.53076

-3.53242

icsd-611618-01-[TiAs]

-3.53065

-3.53242

icsd-639879-01-[In5In4]

-3.5246

-3.52531

icsd-168897-01-[LaI]

-3.52405

-3.51866

icsd-626692-01-[Nickeline-NiAs]

-3.52388

-3.51866

icsd-618295-01-[MoC1-x]

-3.52067

-3.52066

icsd-30446-10-[Fe2B]

-3.51952

-3.51395

icsd-161109-01-[CoSn]

-3.51235

-3.51131

icsd-100654-01-[BiSe]

-3.50175

-3.50259

icsd-42472-01-[CoO]

-3.50005

-3.49854

icsd-181788-01-[NaCl]

-3.50005

-3.49816

icsd-102712-01-[CoU]

-3.49993

-3.49605

icsd-650527-01-[CsCl]

-3.49564

-3.49182

icsd-5258-10-[FeSi2]

-3.49389

-3.49419

icsd-108707-01-[HgMn]

-3.4937

-3.4929

icsd-59508-01-[AuCu]

-3.4937

-3.4929

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

-3.49369

-3.49291

icsd-42428-01-[Fe3Pt]

-3.49354

-3.49293

icsd-106325-01-[BiIn]

-3.49351

-3.49297

icsd-103995-10-[Ga3Ti2]

-3.4905

-3.48312

icsd-58607-10-[Au2Ti]

-3.49018

-3.49092

icsd-652553-10-[AlCr2-MoSi2]

-3.48992

-3.4909

icsd-58471-01-[CuZr2]

-3.48974

-3.49091

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

-3.48925

-3.48781

icsd-16504-10-[CrSi2]

-3.48923

-3.49704

icsd-169457-10-[ZrH2]

-3.4859

-3.48674

icsd-638227-10-[Fluorite-CaF2]

-3.4857

-3.48649

icsd-248490-10-[Pt2Si]

-3.4857

-3.48659

icsd-16606-10-[Nb3Te4]

-3.48566

-3.48952

icsd-629380-10-[Al3Os2]

-3.47892

-3.47917

icsd-639879-10-[In5In4]

-3.47757

-3.47531

icsd-103995-01-[Ga3Ti2]

-3.47455

-3.48158

icsd-105726-01-[Pd5Ti3]

-3.4742

-3.47055

icsd-239-10-[Cu3Se2]

-3.47104

-3.46631

icsd-59586-01-[Pd5Th3]

-3.46685

-3.47211

icsd-105726-10-[Pd5Ti3]

-3.46652

-3.46607

icsd-416747-10-[Al3Zr]

-3.46614

-3.45837

icsd-640726-01-[CuSmP2]

-3.46607

-3.45836

icsd-643301-10-[Au3Cd]

-3.46605

-3.45837

icsd-639227-01-[Si2U3]

-3.46334

-3.46322

icsd-659829-10-[Al2Li3]

-3.46227

-3.49802

icsd-58471-10-[CuZr2]

-3.46086

-3.46017

icsd-652553-01-[AlCr2-MoSi2]

-3.46085

-3.46015

icsd-58607-01-[Au2Ti]

-3.46083

-3.46014

icsd-639227-10-[Si2U3]

-3.45989

-3.45909

icsd-240119-01-[AlLi]

-3.45758

-3.4545

icsd-611457-01-[NbAs]

-3.45742

-3.45458

icsd-105636-01-[PbU]

-3.45742

-3.45459

icsd-69199-10-[U3Si]

-3.45595

-3.4573

icsd-609153-10-[AlPt3]

-3.45595

-3.45731

icsd-99787-01-[Fe3Pt]

-3.45595

-3.4591

icsd-181127-01-[Auricupride-AuCu3]

-3.45595

-3.4591

icsd-648572-10-[CuInPt2]

-3.45595

-3.4591

icsd-106786-10-[Hg2Pt]

-3.45491

-3.45391

icsd-420250-10-[LiPd2Tl]

-3.4534

-3.45274

icsd-105191-10-[Al3Ti]

-3.45339

-3.45274

icsd-104506-10-[Ni3Sn]

-3.44412

-3.50078

icsd-106786-01-[Hg2Pt]

-3.44253

-3.4476

icsd-107998-01-[MoNi4]

-3.43971

-3.45842

icsd-105948-01-[InNi2]

-3.43869

-3.43893

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

-3.43868

-3.43893

icsd-629406-01-[Cu4Ti3]

-3.43743

-3.43553

icsd-97006-01-[InMg2]

-3.43314

-3.43705

icsd-629406-10-[Cu4Ti3]

-3.43302

-3.43116

icsd-649037-10-[Ni3Ti]

-3.43066

-3.42583

icsd-16504-01-[CrSi2]

-3.42788

-3.42689

icsd-30446-01-[Fe2B]

-3.42599

-3.42837

icsd-105948-10-[InNi2]

-3.42175

-3.42331

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

-3.42172

-3.42331

icsd-260285-10-[UCl3]

-3.41839

-3.39792

icsd-59586-10-[Pd5Th3]

-3.41771

-3.42017

icsd-611176-01-[Fe2P]

-3.41435

-3.43067

icsd-610464-10-[PbClF/Cu2Sb]

-3.41247

-3.41113

icsd-155842-01-[Co5Fe11]

-3.41214

-3.41918

icsd-648748-01-[Pd4Se]

-3.41161

-3.41273

icsd-105521-01-[Al5W]

-3.4112

-3.40403

icsd-635642-01-[Hg5Mn2]

-3.41054

-3.38731

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

-3.40877

-3.40919

icsd-16606-01-[Nb3Te4]

-3.4029

-3.39384

icsd-42773-01-[IrGe4]

-3.39932

-3.40772

icsd-409859-10-[La2Sb]

-3.39702

-3.39537

icsd-73839-01-[Ni3S2]

-3.39526

-3.36464

icsd-167735-01-[Ru2B3]

-3.39359

-3.39343

icsd-5258-01-[FeSi2]

-3.38555

-3.38746

icsd-155842-10-[Co5Fe11]

-3.38545

-3.38161

icsd-635642-10-[Hg5Mn2]

-3.38213

-3.42155

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

-3.38156

-3.38176

icsd-73839-10-[Ni3S2]

-3.3765

-3.43178

icsd-188260-01-[Heusler-AlCu2Mn]

-3.35783

-3.34672

icsd-189695-10-[CuHg2Ti]

-3.35783

-3.34672

icsd-104506-01-[Ni3Sn]

-3.35779

-3.35004

icsd-260285-01-[UCl3]

-3.35732

-3.3501

icsd-420250-01-[LiPd2Tl]

-3.35621

-3.35635

icsd-105191-01-[Al3Ti]

-3.35621

-3.35635

icsd-649037-01-[Ni3Ti]

-3.35007

-3.34418

icsd-150584-01-[Fe13Ge3]

-3.34412

-3.34203

icsd-181127-10-[Auricupride-AuCu3]

-3.33438

-3.32752

icsd-648572-01-[CuInPt2]

-3.33438

-3.32752

icsd-99787-10-[Fe3Pt]

-3.33438

-3.32752

icsd-609153-01-[AlPt3]

-3.33436

-3.3277

icsd-69199-01-[U3Si]

-3.33435

-3.32767

icsd-635208-10-[CoGa3]

-3.33372

-3.30505

icsd-643301-01-[Au3Cd]

-3.32927

-3.34628

icsd-640726-10-[CuSmP2]

-3.32926

-3.34627

icsd-416747-01-[Al3Zr]

-3.32926

-3.34627

icsd-659829-01-[Al2Li3]

-3.32589

-3.33106

icsd-635208-01-[CoGa3]

-3.31672

-3.34667

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

-3.31451

-3.31392

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

-3.31316

-3.31141

icsd-188260-10-[Heusler-AlCu2Mn]

-3.30892

-3.31496

icsd-189695-01-[CuHg2Ti]

-3.30892

-3.31496

icsd-42773-10-[IrGe4]

-3.30718

-3.31556

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

-3.30665

-3.30596

icsd-107998-10-[MoNi4]

-3.3057

-3.30191

icsd-58745-10-[Fe6Ge6Mg]

-3.29871

-3.28163

icsd-103775-01-[NaTl]

-3.29297

-3.26332

icsd-648748-10-[Pd4Se]

-3.2775

-3.28392

icsd-105521-10-[Al5W]

-3.25445

-3.25206

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

-3.24298

-3.24204

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

-3.22153

-3.22166

icsd-150584-10-[Fe13Ge3]

-3.2156

-3.24665

icsd-167735-10-[Ru2B3]

-3.20557

-3.2016

icsd-639148-01-[NiHg4]

-3.19538

-3.19318

icsd-108762-01-[Hg4Pt]

-3.19538

-3.19318

icsd-424636-01-[MnGa4]

-3.19538

-3.19318

icsd-97006-10-[InMg2]

-3.18054

-3.17851

icsd-246555-01-[Co2Nd]

-3.17311

-3.17272

icsd-424636-10-[MnGa4]

-3.16584

-3.16561

icsd-108762-10-[Hg4Pt]

-3.16584

-3.16561

icsd-639148-10-[NiHg4]

-3.16584

-3.16561

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

-3.11631

-3.11503

icsd-246555-10-[Co2Nd]

-3.08243

-3.08171

icsd-58745-01-[Fe6Ge6Mg]

-3.01151

-2.99392

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.987

6.478

6.478

6.478

90.0

90.0

90.0

DFT

16.6

6.428

6.428

6.428

90.0

90.0

90.0

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

1

2

3

4

5

6

121.8

90.7

89.9

0.0

0.0

0.0

90.7

118.8

88.8

0.0

0.0

0.0

89.9

88.8

116.6

0.0

0.0

0.0

0.0

0.0

0.0

-14495.6

0.0

0.0

0.0

0.0

0.0

0.0

-14495.4

0.0

0.0

0.0

0.0

0.0

0.0

-14495.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.864

5.55

3.944

5.283

90.0

96.87

110.81

DFT

17.059

4.62

4.62

5.536

90.0

90.0

120.0

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

1

2

3

4

5

6

127.3

70.9

70.3

-8.0

-15.0

-7.6

70.9

123.0

51.0

-0.4

-7.1

9.1

70.3

51.0

150.2

-5.7

-15.0

8.2

-8.0

-0.4

-5.7

23.2

-3.0

0.6

-15.0

-7.1

-15.0

-3.0

16.4

-4.6

-7.6

9.1

8.2

0.6

-4.6

28.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.017

3.91

3.91

2.872

90.0

90.0

120.0

DFT

18.977

3.935

3.935

2.831

90.0

90.0

120.0

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

1

2

3

4

5

6

80.9

69.9

36.3

0.0

0.0

0.0

69.9

80.9

36.3

0.0

0.0

0.0

36.3

36.3

184.4

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

5.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.984

6.406

6.406

4.139

90.0

90.0

90.0

DFT

16.623

6.316

6.316

4.167

90.0

90.0

90.0

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

1

2

3

4

5

6

120.8

78.6

62.3

0.0

0.0

6.7

78.6

120.8

62.3

0.0

0.0

-6.7

62.3

62.3

81.8

0.0

0.0

0.0

0.0

0.0

0.0

-0.2

0.0

0.0

0.0

0.0

0.0

0.0

-0.2

0.0

6.7

-6.7

0.0

0.0

0.0

36.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.276

4.04

4.04

8.469

90.0

90.0

90.0

DFT

17.069

4.024

4.024

8.431

90.0

90.0

90.0

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

1

2

3

4

5

6

104.8

104.5

87.8

0.0

0.0

0.0

104.5

104.8

87.8

0.0

0.0

0.0

87.8

87.8

113.3

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

25.5

0.0

0.0

0.0

0.0

0.0

0.0

41.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.943

3.236

3.236

3.236

90.0

90.0

90.0

DFT

16.629

3.216

3.216

3.216

90.0

90.0

90.0

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

1

2

3

4

5

6

106.2

96.4

96.4

0.0

0.0

0.0

96.4

106.2

96.4

0.0

0.0

0.0

96.4

96.4

106.2

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

-4.2

0.0

0.0

0.0

0.0

0.0

0.0

-4.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.616

4.051

4.051

4.051

90.0

90.0

90.0

DFT

16.603

4.05

4.05

4.05

90.0

90.0

90.0

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

1

2

3

4

5

6

134.1

70.1

70.1

0.0

0.0

0.0

70.1

134.1

70.1

0.0

0.0

0.0

70.1

70.1

134.1

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

12.8

0.0

0.0

0.0

0.0

0.0

0.0

12.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.557

3.893

3.893

6.951

90.0

90.0

90.0

DFT

17.361

3.875

3.875

6.937

90.0

90.0

90.0

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

1

2

3

4

5

6

164.8

133.0

94.1

0.0

0.0

0.0

133.0

164.8

94.1

0.0

0.0

0.0

94.1

94.1

201.0

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

65.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.397

4.068

4.068

16.817

90.0

90.0

90.0

DFT

17.084

4.125

4.125

16.061

90.0

90.0

90.0

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

1

2

3

4

5

6

89.7

105.5

85.2

0.0

0.0

0.0

105.5

89.7

85.2

0.0

0.0

0.0

85.2

85.2

108.2

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

16.1

0.0

0.0

0.0

0.0

0.0

0.0

31.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.015

5.144

5.144

5.144

90.0

90.0

90.0

DFT

16.993

5.142

5.142

5.142

90.0

90.0

90.0

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

1

2

3

4

5

6

124.3

102.6

102.6

0.0

0.0

0.0

102.6

124.3

102.6

0.0

0.0

0.0

102.6

102.6

124.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.374

6.707

8.298

3.122

90.0

90.0

90.0

DFT

17.441

7.472

7.472

3.124

90.0

90.0

90.0

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

1

2

3

4

5

6

131.3

61.1

71.5

0.0

0.0

0.0

61.1

161.2

86.3

0.0

0.0

0.0

71.5

86.3

89.8

0.0

0.0

0.0

0.0

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

32.3

0.0

0.0

0.0

0.0

0.0

0.0

24.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.628

5.256

12.074

4.697

90.0

90.0

90.0

DFT

18.231

5.174

12.327

4.574

90.0

90.0

90.0

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

1

2

3

4

5

6

133.3

28.1

83.3

0.0

0.0

0.0

28.1

51.0

37.1

0.0

0.0

0.0

83.3

37.1

100.3

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

28.9

0.0

0.0

0.0

0.0

0.0

0.0

-74723.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.92

3.237

13.569

7.345

90.0

90.0

90.0

DFT

17.481

3.236

13.403

7.255

90.0

90.0

90.0

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

1

2

3

4

5

6

77073.9

-11489.7

63455.3

39124.4

0.0

0.0

-11489.7

149.0

98.4

27193.7

0.0

0.0

63455.3

98.4

140.4

35415.3

0.0

0.0

39124.4

27193.7

35415.3

-15292.1

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

15.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.911

3.913

3.913

7.017

90.0

90.0

90.0

DFT

17.878

4.006

4.006

6.686

90.0

90.0

90.0

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

1

2

3

4

5

6

-69744.3

69888.0

75.9

0.0

13754.0

0.0

69888.0

-69744.3

75.9

0.0

-21156.4

0.0

75.9

75.9

157.5

0.0

-40203.7

0.0

0.0

0.0

0.0

-51.1

0.0

0.0

13754.0

-21156.4

-40203.7

0.0

-72.6

0.0

0.0

0.0

0.0

0.0

0.0

43.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.485

5.894

10.208

4.65

90.0

90.0

90.0

DFT

17.138

5.879

10.145

4.598

90.0

90.0

90.0

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

1

2

3

4

5

6

115.9

90.9

108.1

0.0

0.0

0.0

90.9

115.9

108.1

0.0

0.0

0.0

108.1

108.1

176.9

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

9.0

0.0

0.0

0.0

0.0

0.0

0.0

12.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.372

5.878

5.878

9.29

90.0

90.0

120.0

DFT

17.122

5.841

5.841

9.272

90.0

90.0

120.0

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

1

2

3

4

5

6

117.5

94.9

103.4

0.0

0.0

0.0

94.9

117.5

103.4

0.0

0.0

0.0

103.4

103.4

175.3

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.653

3.457

12.617

7.284

90.0

90.0

90.0

DFT

17.104

3.477

12.375

7.155

90.0

90.0

90.0

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

1

2

3

4

5

6

165.0

111.0

111.0

0.0

0.0

0.0

111.0

171.2

118.7

0.0

0.0

0.0

111.0

118.7

171.2

0.0

0.0

0.0

0.0

0.0

0.0

26.3

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

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.154

7.375

7.375

3.154

90.0

90.0

90.0

DFT

17.221

6.567

6.567

3.993

90.0

90.0

90.0

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

1

2

3

4

5

6

148.7

89.3

131.9

0.0

0.0

20.4

89.3

148.7

131.9

0.0

0.0

-20.4

131.9

131.9

168.2

0.0

0.0

0.0

0.0

0.0

0.0

60.7

0.0

0.0

0.0

0.0

0.0

0.0

60.7

0.0

20.4

-20.4

0.0

0.0

0.0

30.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.842

5.228

6.048

8.301

90.0

90.0

125.34

DFT

17.533

5.158

5.158

9.131

90.0

90.0

120.0

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

1

2

3

4

5

6

117.5

81.2

26648.1

-26580.3

-26580.3

26594.5

81.2

103.5

20143.1

-20069.8

-20069.8

20081.7

26648.1

20143.1

39342.9

-19590.9

-19590.9

28871.1

-26580.3

-20069.8

-19590.9

25.5

-0.9

-9288.4

-26580.3

-20069.8

-19590.9

-0.9

24.8

-9288.4

26594.5

20081.7

28871.1

-9288.4

-9288.4

18593.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.438

4.927

4.927

7.465

90.0

90.0

120.0

DFT

17.186

4.84

4.84

7.625

90.0

90.0

120.0

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

1

2

3

4

5

6

148.6

121.8

94.3

0.0

0.0

0.0

121.8

148.6

94.3

0.0

0.0

0.0

94.3

94.3

125.5

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

13.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.994

6.479

6.479

6.479

90.0

90.0

90.0

DFT

17.197

6.504

6.504

6.504

90.0

90.0

90.0

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

1

2

3

4

5

6

29.5

65.0

65.0

0.0

0.0

0.0

65.0

29.5

65.0

0.0

0.0

0.0

65.0

65.0

29.5

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 (InNi2(B82)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.143

4.81

4.31

5.55

90.0

90.0

116.62

DFT

16.938

4.546

4.546

5.679

90.0

90.0

120.0

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

1

2

3

4

5

6

162.1

117.2

81.5

0.0

0.0

-2.3

117.2

181.2

95.1

0.0

0.0

-10.5

81.5

95.1

174.9

0.0

0.0

-9.1

0.0

0.0

0.0

30.7

-6.0

0.0

0.0

0.0

0.0

-6.0

21.6

0.0

-2.3

-10.5

-9.1

0.0

0.0

29.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.418

4.115

4.115

4.115

90.0

90.0

90.0

DFT

17.158

4.094

4.094

4.094

90.0

90.0

90.0

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

1

2

3

4

5

6

106.4

105.6

105.6

0.0

0.0

0.0

105.6

106.4

105.6

0.0

0.0

0.0

105.6

105.6

106.4

0.0

0.0

0.0

0.0

0.0

0.0

31.0

0.0

0.0

0.0

0.0

0.0

0.0

31.0

0.0

0.0

0.0

0.0

0.0

0.0

31.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.943

3.558

3.558

6.091

90.0

90.0

111.44

DFT

17.435

3.188

3.188

7.926

90.0

90.0

120.0

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

1

2

3

4

5

6

101.4

79.8

94.7

0.0

0.0

-7.4

79.8

106.6

89.9

0.0

0.0

13.9

94.7

89.9

150.8

0.0

0.0

-6.1

0.0

0.0

0.0

56.6

4.1

0.0

0.0

0.0

0.0

4.1

53.4

0.0

-7.4

13.9

-6.1

0.0

0.0

35.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.308

4.115

4.115

8.177

90.0

90.0

90.0

DFT

16.647

4.05

4.05

8.117

90.0

90.0

90.0

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

1

2

3

4

5

6

100.1

59.0

68.3

0.0

0.0

0.0

59.0

100.1

68.3

0.0

0.0

0.0

68.3

68.3

146.1

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

-1.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.711

6.806

6.806

3.823

90.0

90.0

90.0

DFT

17.471

7.044

7.044

3.521

90.0

90.0

90.0

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

1

2

3

4

5

6

-3.5

219.9

92.7

0.0

0.0

0.0

219.9

-3.5

92.7

0.0

0.0

0.0

92.7

92.7

125.3

0.0

0.0

0.0

0.0

0.0

0.0

-4.8

0.0

0.0

0.0

0.0

0.0

0.0

-4.8

0.0

0.0

0.0

0.0

0.0

0.0

19.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.24

5.722

5.722

7.718

90.0

90.0

120.0

DFT

20.367

5.369

5.369

9.788

90.0

90.0

120.0

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

1

2

3

4

5

6

106.6

88.4

108.9

0.0

0.0

0.0

88.4

106.6

108.9

0.0

0.0

0.0

108.9

108.9

201.5

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

9.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.552

4.896

4.896

7.609

90.0

90.0

120.0

DFT

17.009

4.755

4.755

7.817

90.0

90.0

120.0

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

1

2

3

4

5

6

110.3

90.7

80.5

0.0

0.0

0.0

90.7

110.3

80.5

0.0

0.0

0.0

80.5

80.5

129.0

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

9.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.416

6.404

6.404

6.404

90.0

90.0

90.0

DFT

17.481

6.54

6.54

6.54

90.0

90.0

90.0

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

1

2

3

4

5

6

116.2

160.0

160.0

0.0

0.0

0.0

160.0

116.2

160.0

0.0

0.0

0.0

160.0

160.0

116.2

0.0

0.0

0.0

0.0

0.0

0.0

14.3

0.0

0.0

0.0

0.0

0.0

0.0

14.3

0.0

0.0

0.0

0.0

0.0

0.0

14.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.064

5.673

5.673

9.797

90.0

90.0

120.0

DFT

16.776

5.6

5.6

9.885

90.0

90.0

120.0

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

1

2

3

4

5

6

99.7

75.2

59.8

0.0

0.0

0.0

75.2

99.7

59.8

0.0

0.0

0.0

59.8

59.8

112.0

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

12.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.921

4.06

4.06

16.421

90.0

90.0

90.0

DFT

16.64

4.055

4.055

16.193

90.0

90.0

90.0

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

1

2

3

4

5

6

134.1

51.0

71.3

0.0

0.0

0.0

51.0

134.1

71.3

0.0

0.0

0.0

71.3

71.3

156.0

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

16.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.943

3.236

3.236

3.236

90.0

90.0

90.0

DFT

16.627

3.108

3.108

3.444

90.0

90.0

90.0

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

1

2

3

4

5

6

106.2

96.4

96.4

0.0

0.0

0.0

96.4

106.2

96.4

0.0

0.0

0.0

96.4

96.4

106.2

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

-4.2

0.0

0.0

0.0

0.0

0.0

0.0

-4.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.911

6.593

6.593

6.593

90.0

90.0

90.0

DFT

17.196

6.504

6.504

6.504

90.0

90.0

90.0

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

1

2

3

4

5

6

111.9

133.6

133.6

0.0

0.0

0.0

133.6

111.9

133.6

0.0

0.0

0.0

133.6

133.6

111.9

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

-5.3