gtinv-182 (Si-Sn-2022-06-12)

Energy distribution

../../../../_images/distribution1009.png

Convex hull (formation energy)

../../../../_images/convex1009.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Si

1.0

0.0

Sn

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-sep1009.png

Prototype structure energy

../../../../_images/icsd-pred1009.png

Phonon density of states

../../../../_images/dos1009.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-167735-01-[Ru2B3]

-3.93293

-3.93303

icsd-58745-10-[Fe6Ge6Mg]

-3.91109

-3.90922

icsd-42773-01-[IrGe4]

-3.88645

-3.89817

icsd-648748-01-[Pd4Se]

-3.87852

-3.87854

icsd-97006-01-[InMg2]

-3.84074

-3.83992

icsd-107998-01-[MoNi4]

-3.82312

-3.82275

icsd-610464-01-[PbClF/Cu2Sb]

-3.81882

-3.81931

icsd-649037-10-[Ni3Ti]

-3.79812

-3.7996

icsd-16504-10-[CrSi2]

-3.79379

-3.79312

icsd-150584-01-[Fe13Ge3]

-3.76118

-3.76516

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

-3.7497

-3.75168

icsd-106786-01-[Hg2Pt]

-3.74935

-3.74854

icsd-611176-10-[Fe2P]

-3.74683

-3.74939

icsd-239-01-[Cu3Se2]

-3.73239

-3.73202

icsd-409859-01-[La2Sb]

-3.73091

-3.73065

icsd-104506-10-[Ni3Sn]

-3.72379

-3.72458

icsd-260285-10-[UCl3]

-3.72351

-3.72438

icsd-659829-10-[Al2Li3]

-3.72146

-3.71968

icsd-105521-01-[Al5W]

-3.71783

-3.7181

icsd-635642-10-[Hg5Mn2]

-3.70841

-3.71297

icsd-58471-10-[CuZr2]

-3.70649

-3.70702

icsd-652553-01-[AlCr2-MoSi2]

-3.70649

-3.70702

icsd-58607-01-[Au2Ti]

-3.70648

-3.70701

icsd-59586-10-[Pd5Th3]

-3.69947

-3.69994

icsd-69199-10-[U3Si]

-3.69791

-3.70056

icsd-639879-01-[In5In4]

-3.69274

-3.69256

icsd-185626-01-[Al3Ni2]

-3.69051

-3.69153

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

-3.65316

-3.65354

icsd-246555-01-[Co2Nd]

-3.64999

-3.6504

icsd-105726-10-[Pd5Ti3]

-3.62937

-3.62949

icsd-103995-10-[Ga3Ti2]

-3.62736

-3.62724

icsd-629380-01-[Al3Os2]

-3.62669

-3.62704

icsd-629406-01-[Cu4Ti3]

-3.62605

-3.62636

icsd-30446-10-[Fe2B]

-3.62483

-3.62605

icsd-155842-01-[Co5Fe11]

-3.61259

-3.61401

icsd-189695-10-[CuHg2Ti]

-3.6039

-3.60439

icsd-188260-01-[Heusler-AlCu2Mn]

-3.6039

-3.60439

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

-3.59749

-3.59719

icsd-105191-10-[Al3Ti]

-3.58836

-3.58963

icsd-420250-10-[LiPd2Tl]

-3.58833

-3.58963

icsd-640726-01-[CuSmP2]

-3.58394

-3.58311

icsd-416747-10-[Al3Zr]

-3.5839

-3.58311

icsd-643301-10-[Au3Cd]

-3.5838

-3.58316

icsd-609153-10-[AlPt3]

-3.58262

-3.5842

icsd-99787-01-[Fe3Pt]

-3.58126

-3.58374

icsd-648572-10-[CuInPt2]

-3.58124

-3.58377

icsd-181127-01-[Auricupride-AuCu3]

-3.58124

-3.58377

icsd-100654-01-[BiSe]

-3.57765

-3.57743

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

-3.55921

-3.55929

icsd-73839-01-[Ni3S2]

-3.55395

-3.55339

icsd-659829-01-[Al2Li3]

-3.54557

-3.54368

icsd-102712-01-[CoU]

-3.53019

-3.52969

icsd-635060-01-[Fersilicite-FeSi]

-3.52112

-3.52106

icsd-181788-01-[NaCl]

-3.52109

-3.52119

icsd-42472-01-[CoO]

-3.52109

-3.52114

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

-3.52079

-3.52153

icsd-639037-01-[HgIn]

-3.52079

-3.52153

icsd-16606-01-[Nb3Te4]

-3.51667

-3.51877

icsd-168897-01-[LaI]

-3.51204

-3.51125

icsd-16606-10-[Nb3Te4]

-3.51146

-3.51798

icsd-626692-01-[Nickeline-NiAs]

-3.50987

-3.51136

icsd-105948-10-[InNi2]

-3.5086

-3.50861

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

-3.50859

-3.50861

icsd-169457-01-[ZrH2]

-3.50045

-3.50026

icsd-5258-10-[FeSi2]

-3.49512

-3.49545

icsd-55492-01-[BaPt]

-3.47867

-3.47657

icsd-635208-01-[CoGa3]

-3.47846

-3.48191

icsd-629406-10-[Cu4Ti3]

-3.46661

-3.4673

icsd-639879-10-[In5In4]

-3.46605

-3.47162

icsd-239-10-[Cu3Se2]

-3.45753

-3.45638

icsd-639227-10-[Si2U3]

-3.42255

-3.42264

icsd-618295-01-[MoC1-x]

-3.42041

-3.4203

icsd-639227-01-[Si2U3]

-3.41641

-3.41701

icsd-185626-10-[Al3Ni2]

-3.41206

-3.4157

icsd-42428-01-[Fe3Pt]

-3.40071

-3.402

icsd-650527-01-[CsCl]

-3.40062

-3.402

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

-3.39936

-3.39936

icsd-59508-01-[AuCu]

-3.39932

-3.39935

icsd-108707-01-[HgMn]

-3.39931

-3.39935

icsd-106325-01-[BiIn]

-3.39909

-3.39892

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

-3.39534

-3.39446

icsd-161109-01-[CoSn]

-3.3862

-3.38518

icsd-103995-01-[Ga3Ti2]

-3.37382

-3.37441

icsd-611457-01-[NbAs]

-3.37217

-3.37303

icsd-105636-01-[PbU]

-3.37217

-3.37303

icsd-30446-01-[Fe2B]

-3.36569

-3.36782

icsd-629380-10-[Al3Os2]

-3.36397

-3.36282

icsd-73839-10-[Ni3S2]

-3.36351

-3.36196

icsd-105726-01-[Pd5Ti3]

-3.35857

-3.35825

icsd-58471-01-[CuZr2]

-3.35016

-3.34913

icsd-652553-10-[AlCr2-MoSi2]

-3.34985

-3.34907

icsd-58607-10-[Au2Ti]

-3.34967

-3.34904

icsd-103775-01-[NaTl]

-3.34537

-3.34633

icsd-240119-01-[AlLi]

-3.34521

-3.34574

icsd-248490-01-[Pt2Si]

-3.34255

-3.34249

icsd-638227-01-[Fluorite-CaF2]

-3.34254

-3.34302

icsd-169457-10-[ZrH2]

-3.34085

-3.33975

icsd-248490-10-[Pt2Si]

-3.34078

-3.33944

icsd-638227-10-[Fluorite-CaF2]

-3.34077

-3.33961

icsd-611176-01-[Fe2P]

-3.33247

-3.34673

icsd-659856-01-[LiPt]

-3.33128

-3.33095

icsd-644708-01-[WC]

-3.33122

-3.33094

icsd-611618-01-[TiAs]

-3.32982

-3.33008

icsd-618702-01-[ScTe]

-3.32982

-3.33008

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

-3.32967

-3.33004

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

-3.32252

-3.32286

icsd-5258-01-[FeSi2]

-3.31446

-3.31604

icsd-59586-01-[Pd5Th3]

-3.31181

-3.31252

icsd-106786-10-[Hg2Pt]

-3.31071

-3.31008

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

-3.30872

-3.30756

icsd-105948-01-[InNi2]

-3.30872

-3.30756

icsd-409859-10-[La2Sb]

-3.30732

-3.3089

icsd-610464-10-[PbClF/Cu2Sb]

-3.29511

-3.29502

icsd-107998-10-[MoNi4]

-3.28068

-3.28104

icsd-648748-10-[Pd4Se]

-3.27384

-3.26489

icsd-635642-01-[Hg5Mn2]

-3.27279

-3.26512

icsd-42773-10-[IrGe4]

-3.2695

-3.26315

icsd-155842-10-[Co5Fe11]

-3.26565

-3.26209

icsd-16504-01-[CrSi2]

-3.26506

-3.26638

icsd-167735-10-[Ru2B3]

-3.25048

-3.24983

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

-3.248

-3.24971

icsd-104506-01-[Ni3Sn]

-3.22917

-3.22864

icsd-260285-01-[UCl3]

-3.22911

-3.22921

icsd-635208-10-[CoGa3]

-3.22882

-3.2351

icsd-649037-01-[Ni3Ti]

-3.22418

-3.21989

icsd-609153-01-[AlPt3]

-3.21642

-3.21664

icsd-69199-01-[U3Si]

-3.21642

-3.21671

icsd-648572-01-[CuInPt2]

-3.21639

-3.21667

icsd-99787-10-[Fe3Pt]

-3.21639

-3.21667

icsd-181127-10-[Auricupride-AuCu3]

-3.21639

-3.21667

icsd-420250-01-[LiPd2Tl]

-3.21567

-3.21587

icsd-105191-01-[Al3Ti]

-3.21567

-3.21587

icsd-643301-01-[Au3Cd]

-3.21304

-3.2164

icsd-640726-10-[CuSmP2]

-3.21301

-3.2164

icsd-416747-01-[Al3Zr]

-3.213

-3.2164

icsd-189695-01-[CuHg2Ti]

-3.21108

-3.21415

icsd-188260-10-[Heusler-AlCu2Mn]

-3.21068

-3.21416

icsd-150584-10-[Fe13Ge3]

-3.19953

-3.19012

icsd-97006-10-[InMg2]

-3.18481

-3.18574

icsd-105521-10-[Al5W]

-3.1763

-3.17692

icsd-108762-01-[Hg4Pt]

-3.17351

-3.17304

icsd-639148-01-[NiHg4]

-3.17351

-3.17304

icsd-424636-01-[MnGa4]

-3.17351

-3.17304

icsd-639148-10-[NiHg4]

-3.16926

-3.17203

icsd-108762-10-[Hg4Pt]

-3.16926

-3.17203

icsd-424636-10-[MnGa4]

-3.16926

-3.17203

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

-3.15017

-3.14962

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

-3.13926

-3.13668

icsd-58745-01-[Fe6Ge6Mg]

-3.04521

-3.04053

icsd-246555-10-[Co2Nd]

-2.92034

-2.92006

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.152

7.284

7.284

7.284

90.0

90.0

90.0

DFT

24.265

7.295

7.295

7.295

90.0

90.0

90.0

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

1

2

3

4

5

6

75.6

40.9

40.9

0.0

0.0

0.0

40.9

75.6

40.9

0.0

0.0

0.0

40.9

40.9

75.6

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

9.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.461

6.158

6.158

5.573

90.0

90.0

146.46

DFT

19.65

4.934

4.934

5.592

90.0

90.0

120.0

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

1

2

3

4

5

6

72.9

54.8

49.3

0.0

0.0

5.8

54.8

100.1

50.9

0.0

0.0

1.6

49.3

50.9

72.8

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.2

0.0

0.0

0.0

0.0

0.2

8.8

0.0

5.8

1.6

0.0

0.0

0.0

17.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.107

4.934

4.002

4.002

90.0

90.0

144.2

DFT

21.889

3.244

3.244

4.803

90.0

90.0

120.0

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

1

2

3

4

5

6

91.9

84.5

64.3

0.0

0.0

9.7

84.5

127.9

49.1

0.0

0.0

44.3

64.3

49.1

104.9

0.0

0.0

-22.9

0.0

0.0

0.0

29.7

-31.6

0.0

0.0

0.0

0.0

-31.6

50.8

0.0

9.7

44.3

-22.9

0.0

0.0

58.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.548

7.46

7.46

3.153

90.0

90.0

90.0

DFT

17.734

7.316

7.316

3.313

90.0

90.0

90.0

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

1

2

3

4

5

6

-1890.2

2053.8

60.8

0.0

-3148.0

-4023.5

2053.8

-1890.1

60.8

0.0

-2151.9

4023.5

60.8

60.8

66.3

0.0

-6572.1

0.0

0.0

0.0

0.0

13.8

2.5

0.0

-3148.0

-2151.9

-6572.1

2.5

16.2

-1512.2

-4023.5

4023.5

0.0

0.0

-1512.2

-6022.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.465

4.938

4.938

8.356

90.0

90.0

90.0

DFT

24.968

4.53

4.53

9.733

90.0

90.0

90.0

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

1

2

3

4

5

6

49.8

53.5

51.6

0.0

0.0

0.0

53.5

49.8

51.6

0.0

0.0

0.0

51.6

51.6

65.7

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

-1.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.574

3.507

3.507

3.507

90.0

90.0

90.0

DFT

21.34

3.495

3.495

3.495

90.0

90.0

90.0

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

1

2

3

4

5

6

75.2

67.2

67.2

0.0

0.0

0.0

67.2

75.2

67.2

0.0

0.0

0.0

67.2

67.2

75.2

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

19.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.546

4.202

4.202

4.202

90.0

90.0

90.0

DFT

18.482

4.197

4.197

4.197

90.0

90.0

90.0

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

1

2

3

4

5

6

64.0

87.3

87.3

0.0

0.0

0.0

87.3

64.0

87.3

0.0

0.0

0.0

87.3

87.3

64.0

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

0.0

0.0

0.0

0.0

0.0

0.0

8.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.558

4.251

4.251

8.152

90.0

90.0

90.0

DFT

24.657

4.239

4.239

8.234

90.0

90.0

90.0

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

1

2

3

4

5

6

93.7

75.7

44.4

0.0

0.0

0.0

75.7

93.7

44.4

0.0

0.0

0.0

44.4

44.4

65.9

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

30.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.071

4.933

4.933

16.482

90.0

90.0

90.0

DFT

25.009

4.539

4.539

19.427

90.0

90.0

90.0

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

1

2

3

4

5

6

59.9

52.6

55.1

0.0

0.0

0.0

52.6

59.9

55.1

0.0

0.0

0.0

55.1

55.1

74.4

0.0

0.0

0.0

0.0

0.0

0.0

-25.0

0.0

0.0

0.0

0.0

0.0

0.0

-25.0

0.0

0.0

0.0

0.0

0.0

0.0

-0.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.598

5.654

5.654

5.654

90.0

90.0

90.0

DFT

22.607

5.655

5.655

5.655

90.0

90.0

90.0

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

1

2

3

4

5

6

-122.6

150.3

149.8

0.0

0.0

0.0

150.3

-122.7

150.0

0.0

0.0

0.0

149.8

150.0

-122.3

-0.1

0.0

0.0

0.0

0.0

-0.1

13.4

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

13.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.036

7.651

7.651

3.764

90.0

90.0

90.0

DFT

22.1

7.711

7.711

3.717

90.0

90.0

90.0

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

1

2

3

4

5

6

51865.8

-10320.0

8649.0

-9132.3

1352.9

15395.5

-10320.0

9506.5

12067.0

0.0

-12899.8

0.0

8649.0

12067.0

75.8

0.0

0.0

0.0

-9132.3

0.0

0.0

2.0

0.0

0.0

1352.9

-12899.8

0.0

0.0

2.0

0.0

15395.5

0.0

0.0

0.0

0.0

17.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.431

7.606

13.173

3.263

90.0

90.0

90.0

DFT

19.015

6.462

11.343

4.15

90.0

90.0

90.0

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

1

2

3

4

5

6

57.5

43.2

69654.1

69610.6

69606.2

0.0

43.2

66.8

102236.0

102186.9

102185.3

0.0

69654.1

102236.0

96468.1

48205.5

43354.3

0.0

69610.6

102186.9

48205.5

7.4

-4849.5

-0.2

69606.2

102185.3

43354.3

-4849.5

-9693.8

0.0

0.0

0.0

0.0

-0.2

0.0

10.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.629

3.935

15.019

7.501

90.0

90.0

90.0

DFT

24.2

3.997

14.127

7.715

90.0

90.0

90.0

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

1

2

3

4

5

6

423.1

31648.0

36896.1

-35822.4

0.0

0.0

31648.0

4663.4

5369.5

-7021.1

0.0

0.0

36896.1

5369.5

-4763.0

28808.9

0.0

0.0

-35822.4

-7021.1

28808.9

-17948.7

0.0

0.0

0.0

0.0

0.0

0.0

8.8

2.3

0.0

0.0

0.0

0.0

2.3

-14.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.586

4.285

4.285

8.032

90.0

90.0

90.0

DFT

24.407

4.241

4.241

8.141

90.0

90.0

90.0

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

1

2

3

4

5

6

-111651.4

111763.7

59.0

0.0

0.0

0.0

111763.7

-111651.4

59.0

0.0

0.0

0.0

59.0

59.0

80.7

0.0

0.0

0.0

0.0

0.0

0.0

-121567.2

0.0

0.0

0.0

0.0

0.0

0.0

-121567.2

0.0

0.0

0.0

0.0

0.0

0.0

36.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.289

7.354

7.203

4.192

90.0

90.0

108.69

DFT

24.714

6.534

6.534

5.347

90.0

90.0

120.0

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

1

2

3

4

5

6

57.1

34.8

30.5

0.0

0.0

-8.5

34.8

53.1

44.6

0.0

0.0

3.5

30.5

44.6

71.5

0.0

0.0

15.1

0.0

0.0

0.0

19.2

5.4

0.0

0.0

0.0

0.0

5.4

7.4

0.0

-8.5

3.5

15.1

0.0

0.0

25.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.786

7.166

7.834

9.142

90.0

90.0

123.38

DFT

24.881

6.561

6.561

10.678

90.0

90.0

120.0

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

1

2

3

4

5

6

55.7

48.7

50.9

0.0

0.0

6.3

48.7

64.8

45.9

0.0

0.0

-0.3

50.9

45.9

61.7

0.0

0.0

4.7

0.0

0.0

0.0

8.6

-0.7

0.0

0.0

0.0

0.0

-0.7

8.9

0.0

6.3

-0.3

4.7

0.0

0.0

6.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.472

3.428

10.213

11.04

90.0

90.0

90.0

DFT

21.193

3.43

10.249

10.851

90.0

90.0

90.0

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

1

2

3

4

5

6

113.8

76.0

46.6

0.0

0.0

0.0

76.0

112.5

60.5

0.0

0.0

0.0

46.6

60.5

96.7

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

11.4

0.0

0.0

0.0

0.0

0.0

0.0

48.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.654

8.516

8.516

3.675

90.0

90.0

90.0

DFT

25.878

8.285

8.285

3.77

90.0

90.0

90.0

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

1

2

3

4

5

6

53.8

47.5

48.8

0.0

0.0

0.0

47.5

53.8

48.8

0.0

0.0

0.0

48.8

48.8

77.1

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

19.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.339

5.791

5.671

8.588

88.74

83.98

119.15

DFT

18.887

5.479

5.479

8.719

90.0

90.0

120.0

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

1

2

3

4

5

6

78.0

48.4

58.2

0.1

-4.3

-3.7

48.4

78.5

59.4

-0.6

-0.7

1.8

58.2

59.4

82.9

1.8

3.5

-2.3

0.1

-0.6

1.8

10.7

1.9

-1.4

-4.3

-0.7

3.5

1.9

11.3

-0.8

-3.7

1.8

-2.3

-1.4

-0.8

14.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.425

6.683

4.057

8.747

90.0

90.0

105.24

DFT

24.024

5.546

5.546

8.116

90.0

90.0

120.0

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

1

2

3

4

5

6

72.5

39.3

45.8

0.0

0.0

-8.9

39.3

59.0

41.3

0.0

0.0

-2.0

45.8

41.3

70.7

0.0

0.0

-7.3

0.0

0.0

0.0

7.1

0.4

0.0

0.0

0.0

0.0

0.4

4.4

0.0

-8.9

-2.0

-7.3

0.0

0.0

10.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.49

7.416

7.416

7.416

90.0

90.0

90.0

DFT

24.573

7.326

7.326

7.326

90.0

90.0

90.0

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

1

2

3

4

5

6

50.3

59.8

59.8

0.0

0.0

0.0

59.8

50.3

59.8

0.0

0.0

0.0

59.8

59.8

50.3

0.0

0.0

0.0

0.0

0.0

0.0

10.5

0.0

0.0

0.0

0.0

0.0

0.0

10.5

0.0

0.0

0.0

0.0

0.0

0.0

10.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.13

5.16

5.16

6.279

90.0

90.0

120.0

DFT

23.599

5.149

5.149

6.167

90.0

90.0

120.0

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

1

2

3

4

5

6

62.0

58.7

41.2

0.0

0.0

0.0

58.7

62.0

41.2

0.0

0.0

0.0

41.2

41.2

97.2

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

1.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.78

4.628

4.628

4.628

90.0

90.0

90.0

DFT

25.015

4.642

4.642

4.642

90.0

90.0

90.0

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

1

2

3

4

5

6

48.5

48.9

48.9

0.0

0.0

0.0

48.9

48.5

48.9

0.0

0.0

0.0

48.9

48.9

48.5

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

13.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.733

4.62

4.62

5.137

90.0

90.0

120.0

DFT

23.166

4.116

4.116

6.314

90.0

90.0

120.0

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

1

2

3

4

5

6

85.6

58.6

56.2

0.0

0.0

0.0

58.6

85.6

56.2

0.0

0.0

0.0

56.2

56.2

91.8

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

13.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.41

3.991

3.991

9.246

90.0

90.0

90.0

DFT

18.513

4.003

4.003

9.245

90.0

90.0

90.0

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

1

2

3

4

5

6

-94588.8

-115213.8

-240070.0

0.0

0.0

0.0

-115213.8

14.8

70.1

0.0

0.0

0.0

-240070.0

70.1

98.2

0.0

0.0

0.0

0.0

0.0

0.0

-236077.9

0.0

0.0

0.0

0.0

0.0

0.0

-236077.9

0.0

0.0

0.0

0.0

0.0

0.0

35.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.189

7.623

7.623

3.991

90.0

90.0

90.0

DFT

23.157

7.634

7.634

3.974

90.0

90.0

90.0

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

1

2

3

4

5

6

80.0

70.6

68.2

0.0

0.0

0.0

70.6

80.0

68.2

0.0

0.0

0.0

68.2

68.2

78.1

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

5.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.863

6.76

8.178

6.151

90.0

90.0

114.12

DFT

31.2

8.639

8.639

5.792

90.0

90.0

120.0

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

1

2

3

4

5

6

65.4

44.9

49.8

0.0

0.0

-1.1

44.9

71.7

64.4

0.0

0.0

-1.8

49.8

64.4

86.8

0.0

0.0

-0.3

0.0

0.0

0.0

0.0

-3.9

0.0

0.0

0.0

0.0

-3.9

6.4

0.0

-1.1

-1.8

-0.3

0.0

0.0

5.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.355

7.205

7.205

4.475

90.0

90.0

120.0

DFT

22.425

7.257

7.257

4.425

90.0

90.0

120.0

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

1

2

3

4

5

6

145.8

65.8

74.5

0.0

0.0

0.0

65.8

145.8

74.5

0.0

0.0

0.0

74.5

74.5

140.2

0.0

0.0

0.0

0.0

0.0

0.0

43.1

0.0

0.0

0.0

0.0

0.0

0.0

43.1

0.0

0.0

0.0

0.0

0.0

0.0

40.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.206

7.083

7.083

7.083

90.0

90.0

90.0

DFT

21.645

7.023

7.023

7.023

90.0

90.0

90.0

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

1

2

3

4

5

6

46.9

57.5

57.5

17263.5

0.0

15563.3

57.5

46.9

57.5

14959.4

0.0

1633.7

57.5

57.5

46.9

44220.7

0.0

4933.7

17263.5

14959.4

44220.7

22.8

8237.0

27399.5

0.0

0.0

0.0

8237.0

56319.1

-8543.8

15563.3

1633.7

4933.7

27399.5

-8543.8

-23867.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.584

7.185

7.185

7.008

90.0

90.0

120.0

DFT

19.524

7.223

7.223

6.914

90.0

90.0

120.0

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

1

2

3

4

5

6

89.0

72.3

63.1

0.0

0.0

0.0

72.3

89.0

63.1

0.0

0.0

0.0

63.1

63.1

122.9

0.0

0.0

0.0

0.0

0.0

0.0

44.5

0.0

0.0

0.0

0.0

0.0

0.0

44.5

0.0

0.0

0.0

0.0

0.0

0.0

8.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.371

3.662

6.494

15.779

90.0

90.0

55.67

DFT

18.504

4.157

4.157

17.132

90.0

90.0

90.0

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

1

2

3

4

5

6

126.9

17.0

4743.1

0.0

4653.7

0.0

17.0

175.9

-53375.4

0.0

-53410.4

0.0

4743.1

-53375.4

12965.1

0.0

6420.8

0.0

0.0

0.0

0.0

-26463.3

0.0

0.0

4653.7

-53410.4

6420.8

0.0

75.6

0.0

0.0

0.0

0.0

0.0

0.0

13.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.574

3.507

3.507

3.507

90.0

90.0

90.0

DFT

21.413

3.434

3.434

3.631

90.0

90.0

90.0

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

1

2

3

4

5

6

75.2

67.2

67.2

0.0

0.0

0.0

67.2

75.2

67.2

0.0

0.0

0.0

67.2

67.2

75.2

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

19.3

0.0

0.0

0.0

0.0

0.0

0.0

19.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.655

6.683

6.683

6.683

90.0

90.0

90.0

DFT

18.252

6.634

6.634

6.634

90.0

90.0

90.0

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

1

2

3

4

5

6

68.1

62.9

62.9

0.0

0.0

0.0

62.9

68.1

62.9

0.0

0.0

0.0

62.9

62.9

68.1

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

-4.9