gtinv-257 (Al-La-2022-06-12)

Energy distribution

../../../../_images/distribution148.png

Convex hull (formation energy)

../../../../_images/convex148.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.25

-0.4537

icsd-104506-10-[Ni3Sn]

0.25

-0.4537

icsd-260285-10-[UCl3]

0.3333

-0.5021

icsd-246555-01-[Co2Nd]

0.5

-0.3895

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

0.75

-0.2019

icsd-260285-01-[UCl3]

0.75

-0.2019

icsd-104506-01-[Ni3Sn]

1.0

0.0

La

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-sep148.png

Prototype structure energy

../../../../_images/icsd-pred148.png

Phonon density of states

../../../../_images/dos148.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-260285-01-[UCl3]

-4.23643

-4.24029

icsd-104506-01-[Ni3Sn]

-4.23642

-4.24026

icsd-609153-01-[AlPt3]

-4.22408

-4.2225

icsd-648572-01-[CuInPt2]

-4.22408

-4.22246

icsd-69199-01-[U3Si]

-4.22408

-4.22252

icsd-99787-10-[Fe3Pt]

-4.22408

-4.22246

icsd-181127-10-[Auricupride-AuCu3]

-4.22408

-4.22246

icsd-643301-01-[Au3Cd]

-4.22087

-4.21953

icsd-640726-10-[CuSmP2]

-4.22086

-4.21953

icsd-416747-01-[Al3Zr]

-4.22078

-4.21953

icsd-97006-10-[InMg2]

-4.21444

-4.21852

icsd-105191-01-[Al3Ti]

-4.20819

-4.20728

icsd-420250-01-[LiPd2Tl]

-4.20818

-4.20728

icsd-649037-01-[Ni3Ti]

-4.20793

-4.21322

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

-4.20467

-4.20188

icsd-105948-01-[InNi2]

-4.20467

-4.20188

icsd-246555-01-[Co2Nd]

-4.19997

-4.19969

icsd-107998-10-[MoNi4]

-4.19755

-4.19954

icsd-30446-01-[Fe2B]

-4.19721

-4.19761

icsd-105521-10-[Al5W]

-4.19408

-4.19707

icsd-611176-01-[Fe2P]

-4.1927

-4.19103

icsd-108707-01-[HgMn]

-4.19032

-4.19142

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

-4.19032

-4.19142

icsd-650527-01-[CsCl]

-4.19032

-4.19142

icsd-59508-01-[AuCu]

-4.19032

-4.19142

icsd-42428-01-[Fe3Pt]

-4.19031

-4.19145

icsd-106325-01-[BiIn]

-4.19024

-4.19132

icsd-102712-01-[CoU]

-4.19005

-4.19136

icsd-16504-01-[CrSi2]

-4.18712

-4.18543

icsd-639227-10-[Si2U3]

-4.18645

-4.18606

icsd-155842-10-[Co5Fe11]

-4.18406

-4.18729

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

-4.18225

-4.18149

icsd-639879-10-[In5In4]

-4.17649

-4.17549

icsd-652553-10-[AlCr2-MoSi2]

-4.16665

-4.16769

icsd-105726-01-[Pd5Ti3]

-4.16665

-4.16716

icsd-58607-10-[Au2Ti]

-4.16663

-4.16771

icsd-58471-01-[CuZr2]

-4.16639

-4.16774

icsd-629380-10-[Al3Os2]

-4.16634

-4.16746

icsd-42773-10-[IrGe4]

-4.16527

-4.18816

icsd-648748-10-[Pd4Se]

-4.16277

-4.16405

icsd-59586-01-[Pd5Th3]

-4.16032

-4.1769

icsd-103995-01-[Ga3Ti2]

-4.14992

-4.14397

icsd-610464-10-[PbClF/Cu2Sb]

-4.14312

-4.15041

icsd-16606-01-[Nb3Te4]

-4.13983

-4.13869

icsd-409859-10-[La2Sb]

-4.1301

-4.13181

icsd-409859-01-[La2Sb]

-4.11057

-4.11053

icsd-635642-01-[Hg5Mn2]

-4.10444

-4.09779

icsd-16606-10-[Nb3Te4]

-4.10439

-4.0992

icsd-185626-10-[Al3Ni2]

-4.10365

-4.10113

icsd-610464-01-[PbClF/Cu2Sb]

-4.10054

-4.10072

icsd-103995-10-[Ga3Ti2]

-4.09915

-4.09948

icsd-240119-01-[AlLi]

-4.09388

-4.09399

icsd-611457-01-[NbAs]

-4.09387

-4.094

icsd-105636-01-[PbU]

-4.09387

-4.09397

icsd-5258-01-[FeSi2]

-4.09052

-4.09367

icsd-59586-10-[Pd5Th3]

-4.09011

-4.09042

icsd-150584-10-[Fe13Ge3]

-4.08966

-4.11426

icsd-260285-10-[UCl3]

-4.08416

-4.08419

icsd-104506-10-[Ni3Sn]

-4.08416

-4.08421

icsd-635208-10-[CoGa3]

-4.0788

-4.07151

icsd-188260-10-[Heusler-AlCu2Mn]

-4.07815

-4.07037

icsd-189695-01-[CuHg2Ti]

-4.07815

-4.07037

icsd-629406-10-[Cu4Ti3]

-4.06881

-4.06793

icsd-167735-10-[Ru2B3]

-4.06668

-4.06529

icsd-639879-01-[In5In4]

-4.04888

-4.04709

icsd-638227-10-[Fluorite-CaF2]

-4.04643

-4.04546

icsd-248490-10-[Pt2Si]

-4.04642

-4.04546

icsd-169457-10-[ZrH2]

-4.04635

-4.04544

icsd-629380-01-[Al3Os2]

-4.03698

-4.03772

icsd-106786-10-[Hg2Pt]

-4.0225

-4.02245

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

-4.0137

-4.01384

icsd-105726-10-[Pd5Ti3]

-4.00273

-4.00261

icsd-649037-10-[Ni3Ti]

-3.99127

-3.99208

icsd-239-01-[Cu3Se2]

-3.99041

-3.99034

icsd-161109-01-[CoSn]

-3.98967

-3.98385

icsd-155842-01-[Co5Fe11]

-3.9827

-3.98507

icsd-629406-01-[Cu4Ti3]

-3.97587

-3.97507

icsd-659829-10-[Al2Li3]

-3.96919

-3.9702

icsd-635060-01-[Fersilicite-FeSi]

-3.96826

-3.97011

icsd-239-10-[Cu3Se2]

-3.95829

-3.95844

icsd-58607-01-[Au2Ti]

-3.94682

-3.94663

icsd-652553-01-[AlCr2-MoSi2]

-3.94678

-3.94663

icsd-58471-10-[CuZr2]

-3.94677

-3.94663

icsd-609153-10-[AlPt3]

-3.93813

-3.93774

icsd-181127-01-[Auricupride-AuCu3]

-3.93813

-3.93782

icsd-648572-10-[CuInPt2]

-3.93813

-3.93782

icsd-99787-01-[Fe3Pt]

-3.93811

-3.9378

icsd-69199-10-[U3Si]

-3.93806

-3.93774

icsd-626692-01-[Nickeline-NiAs]

-3.93776

-3.93863

icsd-168897-01-[LaI]

-3.93774

-3.93862

icsd-659829-01-[Al2Li3]

-3.93091

-3.93094

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

-3.92446

-3.92519

icsd-105948-10-[InNi2]

-3.92446

-3.92519

icsd-618702-01-[ScTe]

-3.92329

-3.92314

icsd-611618-01-[TiAs]

-3.92329

-3.92314

icsd-100654-01-[BiSe]

-3.92196

-3.92227

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

-3.90587

-3.90517

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

-3.90587

-3.90517

icsd-639037-01-[HgIn]

-3.90581

-3.90516

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

-3.90576

-3.90545

icsd-644708-01-[WC]

-3.87814

-3.8791

icsd-659856-01-[LiPt]

-3.87813

-3.8791

icsd-618295-01-[MoC1-x]

-3.87617

-3.87435

icsd-416747-10-[Al3Zr]

-3.867

-3.86794

icsd-640726-01-[CuSmP2]

-3.86694

-3.86796

icsd-643301-10-[Au3Cd]

-3.86639

-3.86806

icsd-58745-01-[Fe6Ge6Mg]

-3.86331

-3.85799

icsd-424636-10-[MnGa4]

-3.85077

-3.85184

icsd-108762-10-[Hg4Pt]

-3.85077

-3.85184

icsd-639148-10-[NiHg4]

-3.85077

-3.85184

icsd-55492-01-[BaPt]

-3.83019

-3.8293

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

-3.82791

-3.82821

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

-3.82002

-3.81941

icsd-30446-10-[Fe2B]

-3.81474

-3.81427

icsd-105191-10-[Al3Ti]

-3.79104

-3.79122

icsd-420250-10-[LiPd2Tl]

-3.79104

-3.79122

icsd-635642-10-[Hg5Mn2]

-3.78056

-3.78133

icsd-107998-01-[MoNi4]

-3.77985

-3.77937

icsd-648748-01-[Pd4Se]

-3.77974

-3.77957

icsd-150584-01-[Fe13Ge3]

-3.77286

-3.77506

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

-3.77198

-3.77136

icsd-103775-01-[NaTl]

-3.76241

-3.75719

icsd-189695-10-[CuHg2Ti]

-3.75532

-3.75885

icsd-188260-01-[Heusler-AlCu2Mn]

-3.75532

-3.75884

icsd-42773-01-[IrGe4]

-3.75057

-3.74997

icsd-106786-01-[Hg2Pt]

-3.73866

-3.73806

icsd-181788-01-[NaCl]

-3.72578

-3.72492

icsd-42472-01-[CoO]

-3.72577

-3.72488

icsd-185626-01-[Al3Ni2]

-3.7109

-3.70913

icsd-16504-10-[CrSi2]

-3.7102

-3.70968

icsd-73839-10-[Ni3S2]

-3.69321

-3.69387

icsd-73839-01-[Ni3S2]

-3.6682

-3.66768

icsd-639227-01-[Si2U3]

-3.66707

-3.66673

icsd-5258-10-[FeSi2]

-3.65266

-3.65319

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

-3.64561

-3.64457

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

-3.64305

-3.64109

icsd-246555-10-[Co2Nd]

-3.64134

-3.64263

icsd-611176-10-[Fe2P]

-3.60663

-3.61356

icsd-58745-10-[Fe6Ge6Mg]

-3.55519

-3.55823

icsd-105521-01-[Al5W]

-3.52654

-3.52605

icsd-167735-01-[Ru2B3]

-3.52158

-3.52183

icsd-97006-01-[InMg2]

-3.43842

-3.4387

icsd-169457-01-[ZrH2]

-3.41314

-3.41273

icsd-248490-01-[Pt2Si]

-3.41313

-3.41272

icsd-638227-01-[Fluorite-CaF2]

-3.41313

-3.41275

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

-3.3415

-3.34164

icsd-635208-01-[CoGa3]

-3.17987

-3.17833

icsd-639148-01-[NiHg4]

-2.74264

-2.74201

icsd-424636-01-[MnGa4]

-2.74244

-2.74203

icsd-108762-01-[Hg4Pt]

-2.74243

-2.74202

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.551

7.611

7.611

7.611

90.0

90.0

90.0

DFT

27.419

7.598

7.598

7.598

90.0

90.0

90.0

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

1

2

3

4

5

6

91.1

68.4

68.4

0.0

0.0

0.0

68.4

91.1

68.4

0.0

0.0

0.0

68.4

68.4

91.1

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.307

5.917

4.337

6.109

90.0

90.0

111.5

DFT

23.905

5.109

5.109

6.345

90.0

90.0

120.0

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

1

2

3

4

5

6

133.3

49.0

28.4

0.0

0.0

-16.3

49.0

138.9

36.6

0.0

0.0

13.8

28.4

36.6

102.2

0.0

0.0

-3.9

0.0

0.0

0.0

35.8

-4.8

0.0

0.0

0.0

0.0

-4.8

25.6

0.0

-16.3

13.8

-3.9

0.0

0.0

45.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.528

3.723

3.723

4.919

90.0

90.0

120.0

DFT

28.225

3.573

3.573

5.106

90.0

90.0

120.0

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

1

2

3

4

5

6

20.3

14.8

36.5

0.0

0.0

0.0

14.8

20.3

36.5

0.0

0.0

0.0

36.5

36.5

87.8

0.0

0.0

0.0

0.0

0.0

0.0

38.5

0.0

0.0

0.0

0.0

0.0

0.0

38.5

0.0

0.0

0.0

0.0

0.0

0.0

2.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.616

7.076

7.586

4.274

90.0

90.0

109.59

DFT

21.33

6.698

6.698

4.754

90.0

90.0

90.0

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

1

2

3

4

5

6

101.6

17.0

81.7

0.0

0.0

-15.1

17.0

168.3

37.7

0.0

0.0

12.5

81.7

37.7

138.1

0.0

0.0

-3.1

0.0

0.0

0.0

28.4

-0.2

0.0

0.0

0.0

0.0

-0.2

73.3

0.0

-15.1

12.5

-3.1

0.0

0.0

15.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.539

4.897

4.897

10.189

90.0

90.0

90.0

DFT

30.53

4.904

4.904

10.156

90.0

90.0

90.0

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

1

2

3

4

5

6

71.2

56.1

20.1

0.0

0.0

0.0

56.1

71.2

20.1

0.0

0.0

0.0

20.1

20.1

49.1

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

35.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.551

3.805

3.805

3.805

90.0

90.0

90.0

DFT

27.477

3.802

3.802

3.802

90.0

90.0

90.0

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

1

2

3

4

5

6

91.1

68.4

68.4

0.0

0.0

0.0

68.4

91.1

68.4

0.0

0.0

0.0

68.4

68.4

91.1

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.035

4.45

4.45

4.45

90.0

90.0

90.0

DFT

21.962

4.445

4.445

4.445

90.0

90.0

90.0

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

1

2

3

4

5

6

123.4

33.6

33.6

0.0

0.0

0.0

33.6

123.4

33.6

0.0

0.0

0.0

33.6

33.6

123.4

0.0

0.0

0.0

0.0

0.0

0.0

56.4

0.0

0.0

0.0

0.0

0.0

0.0

56.4

0.0

0.0

0.0

0.0

0.0

0.0

56.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.414

4.429

4.429

7.467

90.0

90.0

90.0

DFT

24.319

4.357

4.357

7.685

90.0

90.0

90.0

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

1

2

3

4

5

6

87.6

28.7

50.8

0.0

0.0

0.0

28.7

87.6

50.8

0.0

0.0

0.0

50.8

50.8

92.0

0.0

0.0

0.0

0.0

0.0

0.0

27.9

0.0

0.0

0.0

0.0

0.0

0.0

27.9

0.0

0.0

0.0

0.0

0.0

0.0

38.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.475

4.949

4.949

19.911

90.0

90.0

90.0

DFT

30.61

4.92

4.92

20.229

90.0

90.0

90.0

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

1

2

3

4

5

6

80.1

33.1

27.2

0.0

0.0

0.0

33.1

80.1

27.2

0.0

0.0

0.0

27.2

27.2

72.0

0.0

0.0

0.0

0.0

0.0

0.0

28.7

0.0

0.0

0.0

0.0

0.0

0.0

28.7

0.0

0.0

0.0

0.0

0.0

0.0

34.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.769

6.128

6.128

6.128

90.0

90.0

90.0

DFT

28.51

6.11

6.11

6.11

90.0

90.0

90.0

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

1

2

3

4

5

6

18.4

80.3

80.3

0.0

0.0

0.0

80.3

18.4

80.3

0.0

0.0

0.0

80.3

80.3

18.4

0.0

0.0

0.0

0.0

0.0

0.0

-435581.2

0.0

0.0

0.0

0.0

0.0

0.0

-435581.2

0.0

0.0

0.0

0.0

0.0

0.0

-435581.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.16

8.09

8.09

4.303

90.0

90.0

90.0

DFT

28.055

8.068

8.068

4.31

90.0

90.0

90.0

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

1

2

3

4

5

6

-145297.3

231830.5

-22891.0

4084.6

0.0

0.0

231830.5

-318124.9

22983.5

-142432.9

0.0

0.0

-22891.0

22983.5

60.2

-136015.4

0.0

0.0

4084.6

-142432.9

-136015.4

19.2

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

8.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.379

6.695

6.695

4.612

90.0

90.0

120.0

DFT

22.338

6.692

6.692

4.607

90.0

90.0

120.0

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

1

2

3

4

5

6

91.7

50.0

58.4

0.0

0.0

0.0

50.0

91.7

58.4

0.0

0.0

0.0

58.4

58.4

185.9

0.0

0.0

0.0

0.0

0.0

0.0

60.2

0.0

0.0

0.0

0.0

0.0

0.0

60.2

0.0

0.0

0.0

0.0

0.0

0.0

20.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.968

4.745

14.265

8.236

90.0

90.0

90.0

DFT

30.532

3.828

15.786

9.094

90.0

90.0

90.0

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

1

2

3

4

5

6

72.9

43.2

43.2

0.0

0.0

0.0

43.2

63.1

37.5

0.0

0.0

0.0

43.2

37.5

63.1

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

22.0

0.0

0.0

0.0

0.0

0.0

0.0

22.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.203

4.702

4.702

8.741

90.0

90.0

90.0

DFT

32.081

4.792

4.792

8.382

90.0

90.0

90.0

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

1

2

3

4

5

6

40.4

56.7

37.9

0.0

0.0

0.0

56.7

40.5

37.9

0.0

0.0

0.0

37.9

37.9

55.3

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

0.0

0.0

0.0

0.0

0.0

0.0

30.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.491

7.14

7.14

5.525

90.0

90.0

120.0

DFT

30.8

7.214

7.214

5.468

90.0

90.0

120.0

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

1

2

3

4

5

6

75.5

51.7

49.9

0.0

0.0

0.0

51.7

75.5

49.9

0.0

0.0

0.0

49.9

49.9

107.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

11.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.832

7.064

7.064

11.416

90.0

90.0

120.0

DFT

30.801

7.085

7.085

11.336

90.0

90.0

120.0

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

1

2

3

4

5

6

81.6

38.4

27.2

0.0

0.0

0.0

38.4

81.6

27.2

0.0

0.0

0.0

27.2

27.2

72.6

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

21.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.473

8.054

8.054

3.4

90.0

90.0

92.8

DFT

25.326

8.682

8.682

3.492

90.0

90.0

120.0

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

1

2

3

4

5

6

116.9

31.8

45.8

0.0

0.0

9.3

31.8

118.5

45.6

0.0

0.0

6.6

45.8

45.6

36.3

0.0

0.0

-2.0

0.0

0.0

0.0

9.2

-2.0

0.0

0.0

0.0

0.0

-2.0

9.4

0.0

9.3

6.6

-2.0

0.0

0.0

15.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.861

7.936

7.936

4.9

90.0

90.0

90.0

DFT

31.724

8.062

8.062

4.881

90.0

90.0

90.0

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

1

2

3

4

5

6

66.4

23.6

31.6

0.0

0.0

-4.5

23.6

66.4

31.6

0.0

0.0

4.5

31.6

31.6

65.5

0.0

0.0

0.0

0.0

0.0

0.0

29.6

0.0

0.0

0.0

0.0

0.0

0.0

29.6

0.0

-4.5

4.5

0.0

0.0

0.0

15.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.547

5.751

5.751

9.446

90.0

90.0

120.0

DFT

22.58

5.751

5.751

9.46

90.0

90.0

120.0

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

1

2

3

4

5

6

134.5

28.9

36.9

0.0

0.0

0.0

28.9

134.5

36.9

0.0

0.0

0.0

36.9

36.9

91.7

0.0

0.0

0.0

0.0

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

52.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.557

5.867

5.867

8.923

90.0

90.0

120.0

DFT

29.168

5.852

5.852

8.851

90.0

90.0

120.0

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

1

2

3

4

5

6

74.0

37.1

30.0

0.0

0.0

0.0

37.1

74.0

30.0

0.0

0.0

0.0

30.0

30.0

83.3

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

18.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.799

7.899

7.899

7.899

90.0

90.0

90.0

DFT

30.747

7.894

7.894

7.894

90.0

90.0

90.0

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

1

2

3

4

5

6

42.5

59.7

59.7

0.0

0.0

0.0

59.7

42.5

59.7

0.0

0.0

0.0

59.7

59.7

42.5

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 (InNi2(B82)(x=0.67))

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.567

5.517

5.517

6.958

90.0

90.0

120.0

DFT

30.397

5.463

5.463

7.056

90.0

90.0

120.0

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

1

2

3

4

5

6

78.1

49.4

41.6

0.0

0.0

0.0

49.4

78.1

41.6

0.0

0.0

0.0

41.6

41.6

94.3

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

14.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.985

4.986

4.986

4.986

90.0

90.0

90.0

DFT

30.873

4.98

4.98

4.98

90.0

90.0

90.0

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

1

2

3

4

5

6

79.5

22.3

22.3

0.0

0.0

0.0

22.3

79.5

22.3

0.0

0.0

0.0

22.3

22.3

79.5

0.0

0.0

0.0

0.0

0.0

0.0

31.4

0.0

0.0

0.0

0.0

0.0

0.0

31.4

0.0

0.0

0.0

0.0

0.0

0.0

31.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.333

3.929

3.929

9.077

90.0

90.0

120.0

DFT

29.797

3.813

3.813

9.468

90.0

90.0

120.0

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

1

2

3

4

5

6

37.2

30.6

44.6

0.0

0.0

0.0

30.6

37.2

44.6

0.0

0.0

0.0

44.6

44.6

95.2

0.0

0.0

0.0

0.0

0.0

0.0

49.5

0.0

0.0

0.0

0.0

0.0

0.0

49.5

0.0

0.0

0.0

0.0

0.0

0.0

3.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.486

4.406

4.406

9.267

90.0

90.0

90.0

DFT

22.419

4.469

4.469

8.981

90.0

90.0

90.0

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

1

2

3

4

5

6

76.8

63.1

50.7

0.0

0.0

0.0

63.1

76.8

50.7

0.0

0.0

0.0

50.7

50.7

67.8

0.0

0.0

0.0

0.0

0.0

0.0

-3.4

0.0

0.0

0.0

0.0

0.0

0.0

-3.4

0.0

0.0

0.0

0.0

0.0

0.0

67.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

30.549

8.67

8.67

4.064

90.0

90.0

90.0

DFT

31.03

8.092

8.092

4.739

90.0

90.0

90.0

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

1

2

3

4

5

6

89.8

39.4

50.9

0.0

0.0

0.0

39.4

89.8

50.9

0.0

0.0

0.0

50.9

50.9

64.4

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

24.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

29.617

7.116

7.116

8.105

90.0

90.0

120.0

DFT

29.401

7.101

7.101

8.08

90.0

90.0

120.0

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

1

2

3

4

5

6

49.6

30.1

25.8

0.0

0.0

-0.1

30.1

50.9

26.1

0.0

0.0

0.0

25.8

26.1

92.3

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

-0.1

0.0

0.0

0.0

0.0

10.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.288

6.124

4.523

8.792

104.9

82.79

111.67

DFT

25.332

5.465

5.465

8.815

90.0

90.0

120.0

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

1

2

3

4

5

6

108.1

49.4

35.1

-0.5

1.3

-21.9

49.4

124.9

30.7

0.4

-1.4

14.0

35.1

30.7

109.1

4.2

10.6

3.3

-0.5

0.4

4.2

26.4

-2.3

1.0

1.3

-1.4

10.6

-2.3

21.5

3.1

-21.9

14.0

3.3

1.0

3.1

35.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.186

7.483

7.483

7.483

90.0

90.0

90.0

DFT

25.75

7.441

7.441

7.441

90.0

90.0

90.0

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

1

2

3

4

5

6

-24.3

44.9

44.9

0.0

0.0

0.0

44.9

-24.3

44.9

0.0

0.0

0.0

44.9

44.9

-24.3

0.0

0.0

0.0

0.0

0.0

0.0

-579970.7

0.0

0.0

0.0

0.0

0.0

0.0

-579970.7

0.0

0.0

0.0

0.0

0.0

0.0

-579970.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.984

6.419

6.419

9.859

90.0

90.0

120.0

DFT

22.005

6.43

6.43

9.835

90.0

90.0

120.0

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

1

2

3

4

5

6

105.5

25.6

25.1

0.0

0.0

0.0

25.6

105.5

25.1

0.0

0.0

0.0

25.1

25.1

128.2

0.0

0.0

0.0

0.0

0.0

0.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

40.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.05

4.336

4.336

19.618

90.0

90.0

90.0

DFT

22.351

4.454

4.454

18.026

90.0

90.0

90.0

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

1

2

3

4

5

6

95.7

43.5

47.1

0.0

0.0

0.0

43.5

95.7

47.1

0.0

0.0

0.0

47.1

47.1

53.3

0.0

0.0

0.0

0.0

0.0

0.0

42.5

0.0

0.0

0.0

0.0

0.0

0.0

42.5

0.0

0.0

0.0

0.0

0.0

0.0

48.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.551

3.805

3.805

3.805

90.0

90.0

90.0

DFT

27.476

3.802

3.802

3.802

90.0

90.0

90.0

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

1

2

3

4

5

6

91.1

68.4

68.4

0.0

0.0

0.0

68.4

91.1

68.4

0.0

0.0

0.0

68.4

68.4

91.1

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.764

7.035

7.035

7.035

90.0

90.0

90.0

DFT

21.529

7.01

7.01

7.01

90.0

90.0

90.0

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

1

2

3

4

5

6

39.8

53.4

53.4

0.0

0.0

0.0

53.4

39.8

53.4

0.0

0.0

0.0

53.4

53.4

39.8

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

2.4