gtinv-163 (Al-V-2022-06-12)

Energy distribution

../../../../_images/distribution218.png

Convex hull (formation energy)

../../../../_images/convex218.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.25

-0.2694

icsd-105191-10-[Al3Ti]

0.25

-0.2694

icsd-420250-10-[LiPd2Tl]

0.8

-0.2565

icsd-167735-10-[Ru2B3]

1.0

0.0

V

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-sep218.png

Prototype structure energy

../../../../_images/icsd-pred218.png

Phonon density of states

../../../../_images/dos218.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-10-[InMg2]

-6.05569

-6.03874

icsd-58745-01-[Fe6Ge6Mg]

-5.97677

-5.97494

icsd-150584-10-[Fe13Ge3]

-5.95033

-5.97489

icsd-107998-10-[MoNi4]

-5.9362

-5.94015

icsd-105521-10-[Al5W]

-5.8801

-5.87747

icsd-649037-01-[Ni3Ti]

-5.80407

-5.76104

icsd-189695-01-[CuHg2Ti]

-5.77425

-5.78678

icsd-188260-10-[Heusler-AlCu2Mn]

-5.77425

-5.78678

icsd-643301-01-[Au3Cd]

-5.76841

-5.76989

icsd-640726-10-[CuSmP2]

-5.76836

-5.76989

icsd-416747-01-[Al3Zr]

-5.76835

-5.76989

icsd-104506-01-[Ni3Sn]

-5.76692

-5.75295

icsd-260285-01-[UCl3]

-5.76688

-5.75296

icsd-609153-01-[AlPt3]

-5.76173

-5.75947

icsd-99787-10-[Fe3Pt]

-5.76172

-5.75946

icsd-69199-01-[U3Si]

-5.76172

-5.75948

icsd-648572-01-[CuInPt2]

-5.76172

-5.75946

icsd-181127-10-[Auricupride-AuCu3]

-5.76171

-5.75947

icsd-420250-01-[LiPd2Tl]

-5.74331

-5.74513

icsd-105191-01-[Al3Ti]

-5.74331

-5.74513

icsd-167735-10-[Ru2B3]

-5.7263

-5.72851

icsd-42773-10-[IrGe4]

-5.69687

-5.72965

icsd-155842-10-[Co5Fe11]

-5.60228

-5.61408

icsd-648748-10-[Pd4Se]

-5.59425

-5.5892

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

-5.52928

-5.53739

icsd-105948-01-[InNi2]

-5.52928

-5.53739

icsd-16504-01-[CrSi2]

-5.52922

-5.53908

icsd-58471-01-[CuZr2]

-5.519

-5.52673

icsd-652553-10-[AlCr2-MoSi2]

-5.5189

-5.52673

icsd-58607-10-[Au2Ti]

-5.51887

-5.52673

icsd-635642-01-[Hg5Mn2]

-5.44115

-5.45131

icsd-105726-01-[Pd5Ti3]

-5.42702

-5.43267

icsd-611176-01-[Fe2P]

-5.42528

-5.42583

icsd-246555-10-[Co2Nd]

-5.41756

-5.39346

icsd-409859-10-[La2Sb]

-5.41708

-5.42446

icsd-610464-10-[PbClF/Cu2Sb]

-5.40751

-5.42736

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

-5.40624

-5.40928

icsd-103995-01-[Ga3Ti2]

-5.39468

-5.40269

icsd-629380-10-[Al3Os2]

-5.37045

-5.37874

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

-5.36383

-5.37095

icsd-30446-01-[Fe2B]

-5.35416

-5.36928

icsd-659829-01-[Al2Li3]

-5.32863

-5.3526

icsd-59586-01-[Pd5Th3]

-5.30348

-5.31333

icsd-16606-01-[Nb3Te4]

-5.28186

-5.27572

icsd-5258-01-[FeSi2]

-5.26081

-5.26283

icsd-639227-10-[Si2U3]

-5.25418

-5.25564

icsd-639879-10-[In5In4]

-5.23004

-5.24273

icsd-629406-10-[Cu4Ti3]

-5.18142

-5.18831

icsd-635208-10-[CoGa3]

-5.15837

-5.11542

icsd-108707-01-[HgMn]

-5.14648

-5.1529

icsd-59508-01-[AuCu]

-5.14648

-5.1529

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

-5.14648

-5.1529

icsd-42428-01-[Fe3Pt]

-5.14642

-5.15291

icsd-106325-01-[BiIn]

-5.14635

-5.15292

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

-5.14363

-5.15638

icsd-105636-01-[PbU]

-5.10441

-5.10902

icsd-611457-01-[NbAs]

-5.1044

-5.10901

icsd-55492-01-[BaPt]

-5.08396

-5.08274

icsd-659856-01-[LiPt]

-5.0802

-5.08128

icsd-644708-01-[WC]

-5.0799

-5.08128

icsd-239-10-[Cu3Se2]

-5.07175

-5.07594

icsd-102712-01-[CoU]

-5.02068

-5.04389

icsd-103775-01-[NaTl]

-5.01214

-5.01215

icsd-240119-01-[AlLi]

-5.01209

-5.01212

icsd-168897-01-[LaI]

-4.98514

-4.99644

icsd-626692-01-[Nickeline-NiAs]

-4.98514

-4.99645

icsd-618295-01-[MoC1-x]

-4.9843

-4.99624

icsd-618702-01-[ScTe]

-4.97792

-4.98818

icsd-611618-01-[TiAs]

-4.97789

-4.98818

icsd-639037-01-[HgIn]

-4.97088

-4.97876

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

-4.97088

-4.97876

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

-4.97088

-4.97876

icsd-100654-01-[BiSe]

-4.94949

-4.95501

icsd-650527-01-[CsCl]

-4.92779

-4.91484

icsd-635060-01-[Fersilicite-FeSi]

-4.89488

-4.88938

icsd-16606-10-[Nb3Te4]

-4.86086

-4.87702

icsd-639879-01-[In5In4]

-4.84344

-4.84496

icsd-103995-10-[Ga3Ti2]

-4.8368

-4.84451

icsd-185626-10-[Al3Ni2]

-4.82651

-4.834

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

-4.78466

-4.78578

icsd-629406-01-[Cu4Ti3]

-4.76854

-4.76413

icsd-629380-01-[Al3Os2]

-4.76415

-4.76913

icsd-169457-10-[ZrH2]

-4.75819

-4.7611

icsd-248490-10-[Pt2Si]

-4.75811

-4.76109

icsd-638227-10-[Fluorite-CaF2]

-4.7581

-4.76111

icsd-106786-10-[Hg2Pt]

-4.7131

-4.71408

icsd-659829-10-[Al2Li3]

-4.70276

-4.72386

icsd-59586-10-[Pd5Th3]

-4.69481

-4.71144

icsd-108762-10-[Hg4Pt]

-4.68136

-4.67775

icsd-639148-10-[NiHg4]

-4.68136

-4.67775

icsd-424636-10-[MnGa4]

-4.68136

-4.67775

icsd-105726-10-[Pd5Ti3]

-4.67723

-4.6776

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

-4.67197

-4.65566

icsd-639227-01-[Si2U3]

-4.64295

-4.65519

icsd-185626-01-[Al3Ni2]

-4.60597

-4.61394

icsd-73839-10-[Ni3S2]

-4.58551

-4.59425

icsd-5258-10-[FeSi2]

-4.56648

-4.57182

icsd-635642-10-[Hg5Mn2]

-4.50101

-4.4885

icsd-161109-01-[CoSn]

-4.50016

-4.51287

icsd-58607-01-[Au2Ti]

-4.49677

-4.49369

icsd-652553-01-[AlCr2-MoSi2]

-4.49669

-4.49368

icsd-58471-10-[CuZr2]

-4.49668

-4.49369

icsd-16504-10-[CrSi2]

-4.49179

-4.48622

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

-4.4656

-4.46738

icsd-105191-10-[Al3Ti]

-4.45667

-4.46761

icsd-420250-10-[LiPd2Tl]

-4.45667

-4.46761

icsd-181788-01-[NaCl]

-4.4523

-4.45212

icsd-42472-01-[CoO]

-4.45211

-4.45213

icsd-30446-10-[Fe2B]

-4.44879

-4.44797

icsd-106786-01-[Hg2Pt]

-4.43747

-4.45274

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

-4.42697

-4.42465

icsd-610464-01-[PbClF/Cu2Sb]

-4.42023

-4.4269

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

-4.41746

-4.43194

icsd-105948-10-[InNi2]

-4.41746

-4.43194

icsd-246555-01-[Co2Nd]

-4.39771

-4.39859

icsd-239-01-[Cu3Se2]

-4.3916

-4.36144

icsd-409859-01-[La2Sb]

-4.39118

-4.39234

icsd-640726-01-[CuSmP2]

-4.37801

-4.39727

icsd-416747-10-[Al3Zr]

-4.378

-4.39726

icsd-643301-10-[Au3Cd]

-4.37797

-4.39728

icsd-611176-10-[Fe2P]

-4.3749

-4.33567

icsd-155842-01-[Co5Fe11]

-4.36661

-4.38747

icsd-649037-10-[Ni3Ti]

-4.35864

-4.31205

icsd-648572-10-[CuInPt2]

-4.3309

-4.32941

icsd-181127-01-[Auricupride-AuCu3]

-4.3309

-4.32941

icsd-609153-10-[AlPt3]

-4.33085

-4.32943

icsd-69199-10-[U3Si]

-4.3308

-4.32942

icsd-99787-01-[Fe3Pt]

-4.33079

-4.32936

icsd-260285-10-[UCl3]

-4.31538

-4.31552

icsd-104506-10-[Ni3Sn]

-4.31534

-4.31553

icsd-107998-01-[MoNi4]

-4.17558

-4.17204

icsd-635208-01-[CoGa3]

-4.14121

-4.14602

icsd-73839-01-[Ni3S2]

-4.12314

-4.1284

icsd-105521-01-[Al5W]

-4.07065

-4.07413

icsd-42773-01-[IrGe4]

-4.06876

-4.0915

icsd-167735-01-[Ru2B3]

-4.05433

-4.05593

icsd-189695-10-[CuHg2Ti]

-4.05304

-3.99385

icsd-188260-01-[Heusler-AlCu2Mn]

-4.05304

-3.99385

icsd-169457-01-[ZrH2]

-4.00621

-4.00826

icsd-248490-01-[Pt2Si]

-4.0062

-4.00826

icsd-638227-01-[Fluorite-CaF2]

-4.00617

-4.00831

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

-3.97665

-3.97194

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

-3.95929

-3.95982

icsd-639148-01-[NiHg4]

-3.89481

-3.89061

icsd-108762-01-[Hg4Pt]

-3.89481

-3.89061

icsd-424636-01-[MnGa4]

-3.89481

-3.89061

icsd-150584-01-[Fe13Ge3]

-3.89426

-3.86391

icsd-648748-01-[Pd4Se]

-3.88587

-3.89158

icsd-97006-01-[InMg2]

-3.74869

-3.74075

icsd-58745-10-[Fe6Ge6Mg]

-3.34441

-3.45963

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.255

6.11

6.11

6.11

90.0

90.0

90.0

DFT

14.389

6.129

6.129

6.129

90.0

90.0

90.0

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

1

2

3

4

5

6

89.9

115.0

115.0

0.0

0.0

0.0

115.0

89.9

115.0

0.0

0.0

0.0

115.0

115.0

89.9

0.0

0.0

0.0

0.0

0.0

0.0

74.1

0.0

0.0

0.0

0.0

0.0

0.0

74.1

0.0

0.0

0.0

0.0

0.0

0.0

74.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.782

4.414

4.414

5.257

90.0

90.0

120.0

DFT

14.613

4.423

4.423

5.174

90.0

90.0

120.0

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

1

2

3

4

5

6

252.7

153.1

65.0

0.0

0.0

0.0

153.1

252.7

65.0

0.0

0.0

0.0

65.0

65.0

237.2

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

49.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.418

2.771

2.771

4.335

90.0

90.0

120.0

DFT

14.408

2.747

2.747

4.408

90.0

90.0

120.0

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

1

2

3

4

5

6

265.0

180.8

113.4

0.0

0.0

0.0

180.8

265.0

113.4

0.0

0.0

0.0

113.4

113.4

340.8

0.0

0.0

0.0

0.0

0.0

0.0

95.5

0.0

0.0

0.0

0.0

0.0

0.0

95.5

0.0

0.0

0.0

0.0

0.0

0.0

42.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.404

6.38

6.38

3.784

90.0

90.0

90.0

DFT

15.194

6.409

6.409

3.698

90.0

90.0

90.0

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

1

2

3

4

5

6

178.4

71.6

105.1

0.0

0.0

-1.8

71.6

178.4

105.1

0.0

0.0

1.8

105.1

105.1

227.5

0.0

0.0

0.0

0.0

0.0

0.0

79.9

0.0

0.0

0.0

0.0

0.0

0.0

79.9

0.0

-1.8

1.8

0.0

0.0

0.0

59.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.734

3.642

3.642

8.283

90.0

90.0

90.0

DFT

13.812

3.628

3.628

8.396

90.0

90.0

90.0

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

1

2

3

4

5

6

114.6

198.1

99.2

0.0

0.0

0.0

198.1

114.6

99.2

0.0

0.0

0.0

99.2

99.2

226.0

0.0

0.0

0.0

0.0

0.0

0.0

69.8

0.0

0.0

0.0

0.0

0.0

0.0

69.8

0.0

0.0

0.0

0.0

0.0

0.0

94.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.374

3.063

3.063

3.063

90.0

90.0

90.0

DFT

14.321

3.06

3.06

3.06

90.0

90.0

90.0

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

1

2

3

4

5

6

-36.5

86.9

86.9

0.0

0.0

0.0

86.9

-36.5

86.9

0.0

0.0

0.0

86.9

86.9

-36.5

0.0

0.0

0.0

0.0

0.0

0.0

97.8

0.0

0.0

0.0

0.0

0.0

0.0

97.8

0.0

0.0

0.0

0.0

0.0

0.0

97.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.126

3.926

3.926

3.926

90.0

90.0

90.0

DFT

14.791

3.897

3.897

3.897

90.0

90.0

90.0

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

1

2

3

4

5

6

111.7

76.0

76.0

0.0

0.0

0.0

76.0

111.7

76.0

0.0

0.0

0.0

76.0

76.0

111.7

0.0

0.0

0.0

0.0

0.0

0.0

58.1

0.0

0.0

0.0

0.0

0.0

0.0

58.1

0.0

0.0

0.0

0.0

0.0

0.0

58.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.598

3.727

3.727

6.739

90.0

90.0

90.0

DFT

15.303

3.707

3.707

6.682

90.0

90.0

90.0

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

1

2

3

4

5

6

205.8

145.5

76.9

0.0

0.0

0.0

145.5

205.8

76.9

0.0

0.0

0.0

76.9

76.9

280.2

0.0

0.0

0.0

0.0

0.0

0.0

-759.1

0.0

0.0

0.0

0.0

0.0

0.0

-759.1

0.0

0.0

0.0

0.0

0.0

0.0

127.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.624

4.242

3.087

16.646

90.0

90.0

90.0

DFT

13.756

3.618

3.618

16.814

90.0

90.0

90.0

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

1

2

3

4

5

6

232.6

152.0

94.0

0.0

0.0

0.0

152.0

187.9

144.1

0.0

0.0

0.0

94.0

144.1

280.6

0.0

0.0

0.0

0.0

0.0

0.0

75.1

0.0

0.0

0.0

0.0

0.0

0.0

41.6

0.0

0.0

0.0

0.0

0.0

0.0

93.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.783

4.909

4.909

4.909

90.0

90.0

90.0

DFT

14.816

4.912

4.912

4.912

90.0

90.0

90.0

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

1

2

3

4

5

6

-27.0

137.0

137.0

0.0

0.0

0.0

137.0

-27.0

137.0

0.0

0.0

0.0

137.0

137.0

-27.0

0.0

0.0

0.0

0.0

0.0

0.0

18.8

0.0

0.0

0.0

0.0

0.0

0.0

7.0

0.0

0.0

0.0

0.0

0.0

0.0

18.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.469

6.468

6.468

3.697

90.0

90.0

90.0

DFT

15.557

6.53

6.53

3.649

90.0

90.0

90.0

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

1

2

3

4

5

6

226.6

122.7

122.7

0.0

0.0

0.0

122.7

226.6

122.7

0.0

0.0

0.0

122.7

122.7

197.0

0.0

0.0

0.0

0.0

0.0

0.0

79.7

0.0

0.0

0.0

0.0

0.0

0.0

79.7

0.0

0.0

0.0

0.0

0.0

0.0

65.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.524

5.453

5.453

4.512

90.0

90.0

120.0

DFT

14.846

5.478

5.478

4.57

90.0

90.0

120.0

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

1

2

3

4

5

6

206.9

100.0

74.3

0.0

0.0

0.0

100.0

206.9

74.3

0.0

0.0

0.0

74.3

74.3

277.9

0.0

0.0

0.0

0.0

0.0

0.0

62.2

0.0

0.0

0.0

0.0

0.0

0.0

62.2

0.0

0.0

0.0

0.0

0.0

0.0

53.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.007

3.555

3.555

6.648

90.0

90.0

90.0

DFT

14.352

3.467

3.467

7.165

90.0

90.0

90.0

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

1

2

3

4

5

6

237.8

247.3

191.1

0.0

0.0

0.0

247.3

237.8

191.1

0.0

0.0

0.0

191.1

191.1

332.2

0.0

0.0

0.0

0.0

0.0

0.0

-7.7

0.0

0.0

0.0

0.0

0.0

0.0

-7.7

0.0

0.0

0.0

0.0

0.0

0.0

135.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.807

5.263

5.893

8.596

90.0

90.0

124.04

DFT

13.897

5.406

5.406

8.785

90.0

90.0

120.0

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

1

2

3

4

5

6

299.7

113.8

117.2

0.0

0.0

16.7

113.8

255.9

132.0

0.0

0.0

37.8

117.2

132.0

300.3

0.0

0.0

-18.5

0.0

0.0

0.0

66.4

-18.8

0.0

0.0

0.0

0.0

-18.8

51.3

0.0

16.7

37.8

-18.5

0.0

0.0

60.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.713

7.464

7.464

2.744

90.0

90.0

120.0

DFT

15.192

7.725

7.725

2.646

90.0

90.0

120.0

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

1

2

3

4

5

6

98.2

40.6

37.0

-240212.1

0.0

-0.2

40.6

98.2

37.0

-240212.1

0.0

0.0

37.0

37.0

166.9

-370079.9

0.0

0.0

-240212.1

-240212.1

-370079.9

54.5

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

-0.2

0.0

0.0

0.0

0.0

28.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.525

6.685

6.685

3.027

90.0

90.0

90.0

DFT

13.754

6.702

6.702

3.062

90.0

90.0

90.0

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

1

2

3

4

5

6

250.4

138.5

117.0

0.0

0.0

18.9

138.5

250.4

117.0

0.0

0.0

-18.9

117.0

117.0

164.4

0.0

0.0

0.0

0.0

0.0

0.0

56.6

0.0

0.0

0.0

0.0

0.0

0.0

56.6

0.0

18.9

-18.9

0.0

0.0

0.0

55.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.889

5.038

5.038

8.128

90.0

90.0

120.0

DFT

14.803

5.028

5.028

8.114

90.0

90.0

120.0

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

1

2

3

4

5

6

375845.6

65.2

-592046.6

187848.9

0.0

-0.6

65.2

-375550.0

216543.8

187848.9

0.0

0.0

-592046.6

216543.8

808826.7

-404295.2

0.0

0.0

187848.9

187848.9

-404295.2

77.5

0.0

0.0

0.0

0.0

0.0

0.0

61.8

0.0

-0.6

0.0

0.0

0.0

0.0

21.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.11

4.661

4.661

6.749

90.0

90.0

120.0

DFT

14.077

4.644

4.644

6.783

90.0

90.0

120.0

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

1

2

3

4

5

6

310.4

186.0

122.9

0.0

0.0

0.0

186.0

310.4

122.9

0.0

0.0

0.0

122.9

122.9

354.0

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

-13.5

0.0

0.0

0.0

0.0

0.0

0.0

62.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.603

6.015

6.015

6.015

90.0

90.0

90.0

DFT

13.731

6.034

6.034

6.034

90.0

90.0

90.0

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

1

2

3

4

5

6

165.6

122.2

122.2

0.0

0.0

0.0

122.2

165.6

122.2

0.0

0.0

0.0

122.2

122.2

165.6

0.0

0.0

0.0

0.0

0.0

0.0

36.0

0.0

0.0

0.0

0.0

0.0

0.0

36.0

0.0

0.0

0.0

0.0

0.0

0.0

36.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.726

4.307

4.307

5.125

90.0

90.0

120.0

DFT

13.914

4.358

4.358

5.076

90.0

90.0

120.0

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

1

2

3

4

5

6

257.3

168.1

98.2

0.0

0.0

0.0

168.1

257.3

98.2

0.0

0.0

0.0

98.2

98.2

414.5

0.0

0.0

0.0

0.0

0.0

0.0

49.3

0.0

0.0

0.0

0.0

0.0

0.0

49.3

0.0

0.0

0.0

0.0

0.0

0.0

44.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

13.884

3.815

3.815

3.815

90.0

90.0

90.0

DFT

13.789

3.807

3.807

3.807

90.0

90.0

90.0

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

1

2

3

4

5

6

70.7

177.3

177.3

0.0

0.0

0.0

177.3

70.7

177.3

0.0

0.0

0.0

177.3

177.3

70.7

0.0

0.0

0.0

0.0

0.0

0.0

68.5

0.0

0.0

0.0

0.0

0.0

0.0

68.5

0.0

0.0

0.0

0.0

0.0

0.0

68.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.148

2.64

2.64

8.12

90.0

90.0

90.0

DFT

14.469

2.734

2.734

8.94

90.0

90.0

120.0

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

1

2

3

4

5

6

280.1

10.9

146.6

0.0

0.0

0.0

10.9

280.1

146.6

0.0

0.0

0.0

146.6

146.6

313.6

0.0

0.0

0.0

0.0

0.0

0.0

119.8

0.0

0.0

0.0

0.0

0.0

0.0

119.8

0.0

0.0

0.0

0.0

0.0

0.0

14.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.717

3.758

3.758

8.336

90.0

90.0

90.0

DFT

14.699

3.764

3.764

8.299

90.0

90.0

90.0

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

1

2

3

4

5

6

316.7

195.2

148.8

0.0

0.0

0.0

195.2

316.7

148.8

0.0

0.0

0.0

148.8

148.8

379.7

0.0

0.0

0.0

0.0

0.0

0.0

113.4

0.0

0.0

0.0

0.0

0.0

0.0

113.4

0.0

0.0

0.0

0.0

0.0

0.0

150.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.438

6.665

6.665

3.251

90.0

90.0

90.0

DFT

14.387

6.664

6.664

3.24

90.0

90.0

90.0

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

1

2

3

4

5

6

211.2

259.6

172.1

0.0

0.0

0.0

259.6

211.2

172.1

0.0

0.0

0.0

172.1

172.1

288.3

0.0

0.0

0.0

0.0

0.0

0.0

149.0

0.0

0.0

0.0

0.0

0.0

0.0

149.0

0.0

0.0

0.0

0.0

0.0

0.0

107.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.545

4.954

4.954

8.213

90.0

90.0

120.0

DFT

14.338

5.001

5.001

7.945

90.0

90.0

120.0

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

1

2

3

4

5

6

179.2

105.4

91.2

0.0

0.0

0.0

105.4

179.2

91.2

0.0

0.0

0.0

91.2

91.2

136.5

0.0

0.0

0.0

0.0

0.0

0.0

27.4

0.0

0.0

0.0

0.0

0.0

0.0

27.4

0.0

0.0

0.0

0.0

0.0

0.0

36.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.233

4.798

4.798

6.875

90.0

90.0

120.0

DFT

15.097

4.836

4.836

6.709

90.0

90.0

120.0

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

1

2

3

4

5

6

175.3

77.6

25.5

0.0

0.0

0.0

77.6

175.3

25.5

0.0

0.0

0.0

25.5

25.5

181.8

0.0

0.0

0.0

0.0

0.0

0.0

-39.0

0.0

0.0

0.0

0.0

0.0

0.0

-39.0

0.0

0.0

0.0

0.0

0.0

0.0

48.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.141

6.094

6.094

6.094

90.0

90.0

90.0

DFT

14.113

6.089

6.089

6.089

90.0

90.0

90.0

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

1

2

3

4

5

6

150.5

119.2

119.2

0.0

0.0

0.0

119.2

150.5

119.2

0.0

0.0

0.0

119.2

119.2

150.5

0.0

0.0

0.0

0.0

0.0

0.0

83.7

0.0

0.0

0.0

0.0

0.0

0.0

83.7

0.0

0.0

0.0

0.0

0.0

0.0

83.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.558

5.497

5.497

8.901

90.0

90.0

120.0

DFT

14.842

5.52

5.52

9.001

90.0

90.0

120.0

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

1

2

3

4

5

6

210.1

101.2

90.4

0.0

0.0

0.0

101.2

210.1

90.4

0.0

0.0

0.0

90.4

90.4

304.0

0.0

0.0

0.0

0.0

0.0

0.0

72.5

0.0

0.0

0.0

0.0

0.0

0.0

72.5

0.0

0.0

0.0

0.0

0.0

0.0

54.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.7

3.807

3.807

16.225

90.0

90.0

90.0

DFT

14.764

3.801

3.801

16.347

90.0

90.0

90.0

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

1

2

3

4

5

6

204.6

136.5

99.6

0.0

0.0

0.0

136.5

204.6

99.6

0.0

0.0

0.0

99.6

99.6

220.8

0.0

0.0

0.0

0.0

0.0

0.0

84.5

0.0

0.0

0.0

0.0

0.0

0.0

84.5

0.0

0.0

0.0

0.0

0.0

0.0

114.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.148

2.64

2.64

4.06

90.0

90.0

90.0

DFT

14.178

2.655

2.655

4.021

90.0

90.0

90.0

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

1

2

3

4

5

6

280.1

10.9

146.6

0.0

0.0

0.0

10.9

280.1

146.6

0.0

0.0

0.0

146.6

146.6

313.6

0.0

0.0

0.0

0.0

0.0

0.0

119.8

0.0

0.0

0.0

0.0

0.0

0.0

119.8

0.0

0.0

0.0

0.0

0.0

0.0

14.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

14.628

6.163

6.163

6.163

90.0

90.0

90.0

DFT

15.152

6.235

6.235

6.235

90.0

90.0

90.0

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

1

2

3

4

5

6

3.8

83.2

83.2

0.0

0.0

0.0

83.2

3.8

83.2

0.0

0.0

0.0

83.2

83.2

3.8

0.0

0.0

0.0

0.0

0.0

0.0

62.5

0.0

0.0

0.0

0.0

0.0

0.0

62.5

0.0

0.0

0.0

0.0

0.0

0.0

62.5

Excluded structures (failed due to an error)

  • Ni3Sn(D019)(x=0.75)

  • Fe2P(C22)(x=0.67)