gtinv-260 (Ca-In-2022-06-12)

Energy distribution

../../../../_images/distribution331.png

Convex hull (formation energy)

../../../../_images/convex331.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Ca

0.3333

-0.3478

icsd-611176-10-[Fe2P]

0.5

-0.4704

icsd-42428-01-[Fe3Pt]

0.5

-0.4704

icsd-102712-01-[CoU]

0.5

-0.4704

icsd-108707-01-[HgMn]

0.5

-0.4704

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

0.5

-0.4704

icsd-59508-01-[AuCu]

0.5

-0.4704

icsd-106325-01-[BiIn]

0.5

-0.4704

icsd-650527-01-[CsCl]

0.5

-0.4704

icsd-168897-01-[LaI]

0.5

-0.4704

icsd-618702-01-[ScTe]

0.5

-0.4704

icsd-611618-01-[TiAs]

0.5

-0.4704

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

0.5

-0.4704

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

0.5

-0.4704

icsd-626692-01-[Nickeline-NiAs]

0.5

-0.4704

icsd-639037-01-[HgIn]

0.75

-0.3269

icsd-181127-10-[Auricupride-AuCu3]

0.75

-0.3269

icsd-609153-01-[AlPt3]

0.75

-0.3269

icsd-69199-01-[U3Si]

0.75

-0.3269

icsd-99787-10-[Fe3Pt]

0.75

-0.3269

icsd-648572-01-[CuInPt2]

1.0

0.0

In

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-sep331.png

Prototype structure energy

../../../../_images/icsd-pred331.png

Phonon density of states

../../../../_images/dos331.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-106325-01-[BiIn]

-2.59374

-2.59339

icsd-102712-01-[CoU]

-2.59374

-2.59386

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

-2.59374

-2.59384

icsd-59508-01-[AuCu]

-2.59374

-2.59384

icsd-108707-01-[HgMn]

-2.59374

-2.59384

icsd-650527-01-[CsCl]

-2.59373

-2.59385

icsd-42428-01-[Fe3Pt]

-2.59373

-2.59384

icsd-181127-10-[Auricupride-AuCu3]

-2.55445

-2.5541

icsd-648572-01-[CuInPt2]

-2.55445

-2.5541

icsd-99787-10-[Fe3Pt]

-2.55445

-2.5541

icsd-609153-01-[AlPt3]

-2.55445

-2.55457

icsd-69199-01-[U3Si]

-2.55445

-2.55481

icsd-649037-01-[Ni3Ti]

-2.55022

-2.55066

icsd-260285-01-[UCl3]

-2.54117

-2.54123

icsd-104506-01-[Ni3Sn]

-2.54115

-2.54157

icsd-618295-01-[MoC1-x]

-2.53999

-2.53999

icsd-610464-10-[PbClF/Cu2Sb]

-2.53982

-2.53962

icsd-246555-10-[Co2Nd]

-2.53764

-2.5381

icsd-103995-01-[Ga3Ti2]

-2.53688

-2.53678

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

-2.53591

-2.53556

icsd-643301-01-[Au3Cd]

-2.53137

-2.531

icsd-416747-01-[Al3Zr]

-2.53137

-2.531

icsd-640726-10-[CuSmP2]

-2.53137

-2.531

icsd-155842-10-[Co5Fe11]

-2.53059

-2.53051

icsd-409859-10-[La2Sb]

-2.51998

-2.51962

icsd-639879-10-[In5In4]

-2.51861

-2.51793

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

-2.51721

-2.51708

icsd-420250-01-[LiPd2Tl]

-2.5156

-2.51552

icsd-105191-01-[Al3Ti]

-2.5156

-2.51552

icsd-59586-01-[Pd5Th3]

-2.51551

-2.51504

icsd-105726-01-[Pd5Ti3]

-2.51275

-2.51227

icsd-629380-10-[Al3Os2]

-2.51148

-2.51232

icsd-639879-01-[In5In4]

-2.50097

-2.50112

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

-2.49573

-2.49569

icsd-105948-01-[InNi2]

-2.49573

-2.49569

icsd-652553-10-[AlCr2-MoSi2]

-2.49397

-2.49407

icsd-58471-01-[CuZr2]

-2.49397

-2.49401

icsd-58607-10-[Au2Ti]

-2.49397

-2.49407

icsd-16606-01-[Nb3Te4]

-2.48691

-2.48736

icsd-107998-10-[MoNi4]

-2.47042

-2.47056

icsd-16504-01-[CrSi2]

-2.46698

-2.46669

icsd-629380-01-[Al3Os2]

-2.46634

-2.4663

icsd-639227-01-[Si2U3]

-2.46405

-2.46413

icsd-659829-01-[Al2Li3]

-2.45803

-2.45793

icsd-635642-01-[Hg5Mn2]

-2.45736

-2.45725

icsd-188260-10-[Heusler-AlCu2Mn]

-2.45263

-2.45214

icsd-189695-01-[CuHg2Ti]

-2.45263

-2.45214

icsd-103995-10-[Ga3Ti2]

-2.44891

-2.44903

icsd-611176-01-[Fe2P]

-2.44869

-2.4495

icsd-105636-01-[PbU]

-2.44428

-2.44462

icsd-611457-01-[NbAs]

-2.44428

-2.44461

icsd-239-10-[Cu3Se2]

-2.44255

-2.44237

icsd-105726-10-[Pd5Ti3]

-2.43413

-2.43375

icsd-150584-10-[Fe13Ge3]

-2.43329

-2.43358

icsd-105521-10-[Al5W]

-2.43086

-2.43135

icsd-59586-10-[Pd5Th3]

-2.42655

-2.4271

icsd-42773-10-[IrGe4]

-2.42045

-2.42287

icsd-635060-01-[Fersilicite-FeSi]

-2.42038

-2.4202

icsd-629406-10-[Cu4Ti3]

-2.41817

-2.41881

icsd-55492-01-[BaPt]

-2.40905

-2.40908

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

-2.40245

-2.40241

icsd-639037-01-[HgIn]

-2.40245

-2.40241

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

-2.40245

-2.40241

icsd-611176-10-[Fe2P]

-2.40128

-2.4029

icsd-185626-01-[Al3Ni2]

-2.40101

-2.40124

icsd-16606-10-[Nb3Te4]

-2.40081

-2.40041

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

-2.39879

-2.39841

icsd-105948-10-[InNi2]

-2.39879

-2.39841

icsd-611618-01-[TiAs]

-2.39214

-2.39196

icsd-618702-01-[ScTe]

-2.39214

-2.39196

icsd-644708-01-[WC]

-2.38531

-2.38508

icsd-659856-01-[LiPt]

-2.38531

-2.38508

icsd-168897-01-[LaI]

-2.38474

-2.38489

icsd-626692-01-[Nickeline-NiAs]

-2.38474

-2.38489

icsd-5258-01-[FeSi2]

-2.38389

-2.38387

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

-2.38307

-2.38328

icsd-652553-01-[AlCr2-MoSi2]

-2.37967

-2.37939

icsd-58471-10-[CuZr2]

-2.37965

-2.37938

icsd-58607-01-[Au2Ti]

-2.37954

-2.37937

icsd-639227-10-[Si2U3]

-2.3771

-2.3773

icsd-30446-10-[Fe2B]

-2.37147

-2.37079

icsd-629406-01-[Cu4Ti3]

-2.36672

-2.36595

icsd-100654-01-[BiSe]

-2.36379

-2.36407

icsd-185626-10-[Al3Ni2]

-2.36121

-2.36115

icsd-648748-10-[Pd4Se]

-2.35502

-2.35499

icsd-97006-10-[InMg2]

-2.35386

-2.35324

icsd-167735-10-[Ru2B3]

-2.35293

-2.35315

icsd-239-01-[Cu3Se2]

-2.3442

-2.34414

icsd-30446-01-[Fe2B]

-2.34303

-2.34536

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

-2.34264

-2.34237

icsd-610464-01-[PbClF/Cu2Sb]

-2.3304

-2.33128

icsd-58745-01-[Fe6Ge6Mg]

-2.32127

-2.32054

icsd-240119-01-[AlLi]

-2.31307

-2.31312

icsd-103775-01-[NaTl]

-2.31306

-2.3131

icsd-155842-01-[Co5Fe11]

-2.31305

-2.31788

icsd-409859-01-[La2Sb]

-2.29869

-2.29966

icsd-16504-10-[CrSi2]

-2.28832

-2.28859

icsd-106786-01-[Hg2Pt]

-2.27999

-2.28051

icsd-260285-10-[UCl3]

-2.26545

-2.26558

icsd-104506-10-[Ni3Sn]

-2.26545

-2.26557

icsd-659829-10-[Al2Li3]

-2.26336

-2.26163

icsd-5258-10-[FeSi2]

-2.25387

-2.25488

icsd-643301-10-[Au3Cd]

-2.25158

-2.25309

icsd-640726-01-[CuSmP2]

-2.25156

-2.2531

icsd-416747-10-[Al3Zr]

-2.25153

-2.25311

icsd-169457-01-[ZrH2]

-2.25079

-2.25083

icsd-638227-01-[Fluorite-CaF2]

-2.25076

-2.25081

icsd-248490-01-[Pt2Si]

-2.25076

-2.25082

icsd-73839-10-[Ni3S2]

-2.2491

-2.24837

icsd-106786-10-[Hg2Pt]

-2.24659

-2.2461

icsd-649037-10-[Ni3Ti]

-2.24318

-2.24183

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

-2.23787

-2.23773

icsd-420250-10-[LiPd2Tl]

-2.23698

-2.23713

icsd-105191-10-[Al3Ti]

-2.23698

-2.23713

icsd-189695-10-[CuHg2Ti]

-2.23698

-2.23716

icsd-188260-01-[Heusler-AlCu2Mn]

-2.23698

-2.23716

icsd-99787-01-[Fe3Pt]

-2.23516

-2.23531

icsd-648572-10-[CuInPt2]

-2.23516

-2.2353

icsd-181127-01-[Auricupride-AuCu3]

-2.23516

-2.2353

icsd-609153-10-[AlPt3]

-2.23516

-2.23537

icsd-69199-10-[U3Si]

-2.23514

-2.23537

icsd-635642-10-[Hg5Mn2]

-2.22823

-2.22895

icsd-42472-01-[CoO]

-2.22514

-2.22527

icsd-181788-01-[NaCl]

-2.22514

-2.22537

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

-2.20315

-2.20314

icsd-635208-10-[CoGa3]

-2.19611

-2.1936

icsd-635208-01-[CoGa3]

-2.18294

-2.19032

icsd-169457-10-[ZrH2]

-2.17854

-2.17846

icsd-638227-10-[Fluorite-CaF2]

-2.17852

-2.17856

icsd-248490-10-[Pt2Si]

-2.17852

-2.17843

icsd-648748-01-[Pd4Se]

-2.14625

-2.14634

icsd-107998-01-[MoNi4]

-2.13028

-2.12978

icsd-161109-01-[CoSn]

-2.12892

-2.12814

icsd-150584-01-[Fe13Ge3]

-2.12575

-2.12507

icsd-42773-01-[IrGe4]

-2.11923

-2.12288

icsd-167735-01-[Ru2B3]

-2.1029

-2.10234

icsd-105521-01-[Al5W]

-2.06918

-2.06962

icsd-97006-01-[InMg2]

-2.02914

-2.02937

icsd-108762-10-[Hg4Pt]

-2.02449

-2.0244

icsd-639148-10-[NiHg4]

-2.02449

-2.0244

icsd-424636-10-[MnGa4]

-2.02449

-2.0244

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

-1.98966

-1.98967

icsd-73839-01-[Ni3S2]

-1.98383

-1.98353

icsd-639148-01-[NiHg4]

-1.96478

-1.96458

icsd-424636-01-[MnGa4]

-1.96478

-1.96458

icsd-108762-01-[Hg4Pt]

-1.96478

-1.96458

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

-1.91689

-1.91685

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

-1.87923

-1.87929

icsd-246555-01-[Co2Nd]

-1.8723

-1.87263

icsd-58745-10-[Fe6Ge6Mg]

-1.78293

-1.78571

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.812

3.863

3.863

3.863

90.0

90.0

90.0

DFT

28.851

3.864

3.864

3.864

90.0

90.0

90.0

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

1

2

3

4

5

6

50.0

26.8

26.8

0.0

0.0

0.0

26.8

50.0

26.8

0.0

0.0

0.0

26.8

26.8

50.0

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.195

5.599

5.599

7.115

90.0

90.0

120.0

DFT

32.113

5.59

5.59

7.119

90.0

90.0

120.0

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

1

2

3

4

5

6

51.3

30.3

18.5

0.0

0.0

0.0

30.3

51.3

18.5

0.0

0.0

0.0

18.5

18.5

58.7

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

10.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.72

3.78

3.78

5.127

90.0

90.0

120.0

DFT

31.62

3.765

3.765

5.151

90.0

90.0

120.0

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

1

2

3

4

5

6

31.7

24.1

18.3

0.0

0.0

0.0

24.1

31.7

18.3

0.0

0.0

0.0

18.3

18.3

67.2

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

3.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.299

9.617

9.617

3.925

90.0

90.0

90.0

DFT

35.374

8.042

8.042

5.47

90.0

90.0

90.0

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

1

2

3

4

5

6

35.9

15.5

18.5

0.0

0.0

9.5

15.5

35.9

18.5

0.0

0.0

-9.5

18.5

18.5

42.5

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

9.5

-9.5

0.0

0.0

0.0

11.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.197

4.689

4.689

9.895

90.0

90.0

90.0

DFT

27.185

4.684

4.684

9.911

90.0

90.0

90.0

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

1

2

3

4

5

6

51.2

28.6

24.9

0.0

0.0

0.0

28.6

51.2

24.9

0.0

0.0

0.0

24.9

24.9

57.1

0.0

0.0

0.0

0.0

0.0

0.0

17.0

0.0

0.0

0.0

0.0

0.0

0.0

17.0

0.0

0.0

0.0

0.0

0.0

0.0

31.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.812

3.863

3.863

3.863

90.0

90.0

90.0

DFT

28.871

3.865

3.865

3.865

90.0

90.0

90.0

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

1

2

3

4

5

6

50.0

26.8

26.8

0.0

0.0

0.0

26.8

50.0

26.8

0.0

0.0

0.0

26.8

26.8

50.0

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.721

5.128

5.128

5.128

90.0

90.0

90.0

DFT

33.485

5.116

5.116

5.116

90.0

90.0

90.0

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

1

2

3

4

5

6

21.6

24.3

24.3

0.0

0.0

0.0

24.3

21.6

24.3

0.0

0.0

0.0

24.3

24.3

21.6

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

34.004

4.817

4.817

8.793

90.0

90.0

90.0

DFT

34.276

4.798

4.798

8.933

90.0

90.0

90.0

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

1

2

3

4

5

6

38.1

50.0

39.3

0.0

0.0

0.0

50.0

38.1

39.3

0.0

0.0

0.0

39.3

39.3

75.6

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

16.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.039

4.741

4.741

19.245

90.0

90.0

90.0

DFT

26.992

4.739

4.739

19.228

90.0

90.0

90.0

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

1

2

3

4

5

6

48.5

21.3

21.9

0.0

0.0

0.0

21.3

48.5

21.9

0.0

0.0

0.0

21.9

21.9

43.8

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

24.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.165

6.294

6.294

6.294

90.0

90.0

90.0

DFT

31.092

6.289

6.289

6.289

90.0

90.0

90.0

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

1

2

3

4

5

6

30.0

39.2

39.2

0.0

0.0

0.0

39.2

30.0

39.2

0.0

0.0

0.0

39.2

39.2

30.0

0.0

0.0

0.0

0.0

0.0

0.0

-27.3

0.0

0.0

0.0

0.0

0.0

0.0

-27.3

0.0

0.0

0.0

0.0

0.0

0.0

-27.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.903

8.822

8.822

4.099

90.0

90.0

90.0

DFT

32.139

8.862

8.862

4.092

90.0

90.0

90.0

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

1

2

3

4

5

6

58.2

23.6

36.7

0.0

0.0

0.0

23.6

58.2

36.7

0.0

0.0

0.0

36.7

36.7

47.6

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

18.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.939

7.503

7.503

5.57

90.0

90.0

120.0

DFT

33.295

7.346

7.346

5.7

90.0

90.0

120.0

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

1

2

3

4

5

6

41.1

25.8

30.1

0.0

0.0

0.0

25.8

41.1

30.1

0.0

0.0

0.0

30.1

30.1

54.9

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

7.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.971

3.765

16.256

8.519

90.0

90.0

90.0

DFT

29.384

3.835

16.113

8.558

90.0

90.0

90.0

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

1

2

3

4

5

6

40.8

27.5

29.8

0.0

0.0

0.0

27.5

51.8

25.6

0.0

0.0

0.0

29.8

25.6

73.3

0.0

0.0

0.0

0.0

0.0

0.0

-16269.8

0.0

0.0

0.0

0.0

0.0

0.0

1.3

0.0

0.0

0.0

0.0

0.0

0.0

-3.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.338

4.742

4.742

7.828

90.0

90.0

90.0

DFT

29.238

4.741

4.741

7.805

90.0

90.0

90.0

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

1

2

3

4

5

6

50.9

30.9

34.5

0.0

0.0

0.0

30.9

50.9

34.5

0.0

0.0

0.0

34.5

34.5

58.5

0.0

0.0

0.0

0.0

0.0

0.0

11.6

0.0

0.0

0.0

0.0

0.0

0.0

11.6

0.0

0.0

0.0

0.0

0.0

0.0

24.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.77

6.788

6.788

5.367

90.0

90.0

120.0

DFT

26.757

6.797

6.797

5.35

90.0

90.0

120.0

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

1

2

3

4

5

6

48.0

24.0

31.0

0.0

0.0

0.0

24.0

48.0

31.0

0.0

0.0

0.0

31.0

31.0

64.6

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

12.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.607

6.716

6.716

10.899

90.0

90.0

120.0

DFT

26.623

6.727

6.727

10.871

90.0

90.0

120.0

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

1

2

3

4

5

6

56.8

19.8

20.0

0.0

0.0

0.0

19.8

56.8

20.0

0.0

0.0

0.0

20.0

20.0

65.8

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

18.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.166

9.133

9.133

4.132

90.0

90.0

120.0

DFT

33.348

9.188

9.188

4.105

90.0

90.0

120.0

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

1

2

3

4

5

6

67.9

33.7

29.1

0.0

0.0

0.0

33.7

67.9

29.1

0.0

0.0

0.0

29.1

29.1

31.8

0.0

0.0

0.0

0.0

0.0

0.0

17.1

0.0

0.0

0.0

0.0

0.0

0.0

17.1

0.0

0.0

0.0

0.0

0.0

0.0

17.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.527

7.718

7.718

4.621

90.0

90.0

90.0

DFT

27.513

7.76

7.76

4.569

90.0

90.0

90.0

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

1

2

3

4

5

6

49.8

30.1

35.5

0.0

0.0

-2.5

30.1

49.8

35.5

0.0

0.0

2.5

35.5

35.5

40.5

0.0

0.0

0.0

0.0

0.0

0.0

19.0

0.0

0.0

0.0

0.0

0.0

0.0

19.0

0.0

-2.5

2.5

0.0

0.0

0.0

7.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.044

8.491

5.488

8.719

90.0

90.0

108.86

DFT

34.653

7.399

7.399

8.771

90.0

90.0

120.0

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

1

2

3

4

5

6

51.7

16.8

44.5

0.0

0.0

3.6

16.8

56.7

35.4

0.0

0.0

-5.5

44.5

35.4

53.5

0.0

0.0

3.5

0.0

0.0

0.0

24.7

1.3

0.0

0.0

0.0

0.0

1.3

28.1

0.0

3.6

-5.5

3.5

0.0

0.0

16.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.084

6.085

6.085

8.855

90.0

90.0

127.03

DFT

28.998

5.84

5.84

8.836

90.0

90.0

120.0

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

1

2

3

4

5

6

51.5

30.5

20.2

0.0

0.0

7.1

30.5

51.9

19.4

0.0

0.0

-2.6

20.2

19.4

54.1

0.0

0.0

0.1

0.0

0.0

0.0

-17740.4

69778.0

0.0

0.0

0.0

0.0

69778.0

-64468.1

0.0

7.1

-2.6

0.1

0.0

0.0

7.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.835

7.637

7.637

7.637

90.0

90.0

90.0

DFT

27.888

7.642

7.642

7.642

90.0

90.0

90.0

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

1

2

3

4

5

6

24.7

29.1

29.1

0.0

0.0

0.0

29.1

24.7

29.1

0.0

0.0

0.0

29.1

29.1

24.7

0.0

0.0

0.0

0.0

0.0

0.0

10.1

0.0

0.0

0.0

0.0

0.0

0.0

10.1

0.0

0.0

0.0

0.0

0.0

0.0

10.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.821

5.41

5.41

6.585

90.0

90.0

120.0

DFT

27.792

5.413

5.413

6.572

90.0

90.0

120.0

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

1

2

3

4

5

6

45.9

30.7

20.5

0.0

0.0

0.0

30.7

45.9

20.5

0.0

0.0

0.0

20.5

20.5

88.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.73

4.746

4.746

4.746

90.0

90.0

90.0

DFT

26.637

4.741

4.741

4.741

90.0

90.0

90.0

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

1

2

3

4

5

6

54.6

21.0

21.0

0.0

0.0

0.0

21.0

54.6

21.0

0.0

0.0

0.0

21.0

21.0

54.6

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

24.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.812

3.863

3.863

7.725

90.0

90.0

90.0

DFT

31.475

3.743

3.743

10.377

90.0

90.0

120.0

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

1

2

3

4

5

6

50.0

26.8

26.8

0.0

0.0

0.0

26.8

50.0

26.8

0.0

0.0

0.0

26.8

26.8

50.0

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.955

5.713

5.713

8.079

90.0

90.0

90.0

DFT

32.908

5.702

5.702

8.097

90.0

90.0

90.0

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

1

2

3

4

5

6

48.0

8.3

27.6

0.0

0.0

0.0

8.3

48.0

27.6

0.0

0.0

0.0

27.6

27.6

28.7

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

0.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.642

7.362

10.717

3.884

90.0

90.0

90.0

DFT

30.925

8.893

8.893

3.911

90.0

90.0

90.0

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

1

2

3

4

5

6

61.7

24.9

24.2

0.0

0.0

0.0

24.9

63.7

27.0

0.0

0.0

0.0

24.2

27.0

41.0

0.0

0.0

0.0

0.0

0.0

0.0

15.2

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

15.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.911

6.176

6.176

10.139

90.0

90.0

120.0

DFT

28.004

6.191

6.191

10.125

90.0

90.0

120.0

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

1

2

3

4

5

6

61.6

20.8

22.2

0.0

0.0

0.0

20.8

61.6

22.2

0.0

0.0

0.0

22.2

22.2

46.2

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.669

6.091

6.091

9.151

90.0

90.0

120.0

DFT

32.611

6.081

6.081

9.166

90.0

90.0

120.0

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

1

2

3

4

5

6

50.4

26.1

22.1

0.0

0.0

0.0

26.1

50.4

22.1

0.0

0.0

0.0

22.1

22.1

81.7

0.0

0.0

0.0

0.0

0.0

0.0

-18.2

0.0

0.0

0.0

0.0

0.0

0.0

-18.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.208

7.848

7.848

7.848

90.0

90.0

90.0

DFT

30.086

7.837

7.837

7.837

90.0

90.0

90.0

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

1

2

3

4

5

6

12.0

35.7

35.7

0.0

0.0

0.0

35.7

12.0

35.7

0.0

0.0

0.0

35.7

35.7

12.0

0.0

0.0

0.0

0.0

0.0

0.0

-5.4

0.0

0.0

0.0

0.0

0.0

0.0

-5.4

0.0

0.0

0.0

0.0

0.0

0.0

-5.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.304

7.238

7.238

11.744

90.0

90.0

120.0

DFT

33.389

7.285

7.285

11.625

90.0

90.0

120.0

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

1

2

3

4

5

6

39.1

24.2

11.3

0.0

0.0

0.0

24.2

39.1

11.3

0.0

0.0

0.0

11.3

11.3

48.0

0.0

0.0

0.0

0.0

0.0

0.0

4.5

0.0

0.0

0.0

0.0

0.0

0.0

4.5

0.0

0.0

0.0

0.0

0.0

0.0

7.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.302

5.357

5.357

18.569

90.0

90.0

90.0

DFT

32.983

5.37

5.37

18.3

90.0

90.0

90.0

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

1

2

3

4

5

6

49.8

21.4

25.7

0.0

0.0

0.0

21.4

49.8

25.7

0.0

0.0

0.0

25.7

25.7

42.1

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

14.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.812

3.863

3.863

3.863

90.0

90.0

90.0

DFT

28.853

3.864

3.864

3.864

90.0

90.0

90.0

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

1

2

3

4

5

6

50.0

26.8

26.8

0.0

0.0

0.0

26.8

50.0

26.8

0.0

0.0

0.0

26.8

26.8

50.0

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.955

8.079

8.079

8.079

90.0

90.0

90.0

DFT

32.896

8.074

8.074

8.074

90.0

90.0

90.0

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

1

2

3

4

5

6

28.7

27.6

27.6

0.0

0.0

0.0

27.6

28.7

27.6

0.0

0.0

0.0

27.6

27.6

28.7

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9