gtinv-436 (Al-Zr-2022-06-12)

Energy distribution

../../../../_images/distribution240.png

Convex hull (formation energy)

../../../../_images/convex240.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Al

0.25

-0.486

icsd-643301-10-[Au3Cd]

0.25

-0.486

icsd-640726-01-[CuSmP2]

0.25

-0.486

icsd-416747-10-[Al3Zr]

0.3333

-0.5441

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

0.6667

-0.369

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

0.6667

-0.369

icsd-105948-01-[InNi2]

0.75

-0.3046

icsd-181127-10-[Auricupride-AuCu3]

0.75

-0.3046

icsd-609153-01-[AlPt3]

0.75

-0.3046

icsd-69199-01-[U3Si]

0.75

-0.3046

icsd-99787-10-[Fe3Pt]

0.75

-0.3046

icsd-648572-01-[CuInPt2]

1.0

0.0

Zr

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-sep240.png

Prototype structure energy

../../../../_images/icsd-pred240.png

Phonon density of states

../../../../_images/dos240.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-10-[InMg2]

-5.96867

-5.96984

icsd-105521-10-[Al5W]

-5.8654

-5.86791

icsd-107998-10-[MoNi4]

-5.81702

-5.81584

icsd-69199-01-[U3Si]

-5.80282

-5.80513

icsd-609153-01-[AlPt3]

-5.80282

-5.80511

icsd-648572-01-[CuInPt2]

-5.80282

-5.80508

icsd-181127-10-[Auricupride-AuCu3]

-5.80282

-5.80508

icsd-99787-10-[Fe3Pt]

-5.80282

-5.80508

icsd-649037-01-[Ni3Ti]

-5.78894

-5.79554

icsd-643301-01-[Au3Cd]

-5.78658

-5.78622

icsd-640726-10-[CuSmP2]

-5.78657

-5.78622

icsd-416747-01-[Al3Zr]

-5.78657

-5.78622

icsd-260285-01-[UCl3]

-5.78636

-5.78924

icsd-104506-01-[Ni3Sn]

-5.78635

-5.78922

icsd-420250-01-[LiPd2Tl]

-5.77121

-5.76963

icsd-105191-01-[Al3Ti]

-5.77121

-5.76963

icsd-150584-10-[Fe13Ge3]

-5.76189

-5.77153

icsd-42773-10-[IrGe4]

-5.73606

-5.76303

icsd-167735-10-[Ru2B3]

-5.71697

-5.71741

icsd-648748-10-[Pd4Se]

-5.70671

-5.70983

icsd-155842-10-[Co5Fe11]

-5.65144

-5.65495

icsd-105948-01-[InNi2]

-5.63735

-5.63542

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

-5.63735

-5.63542

icsd-189695-01-[CuHg2Ti]

-5.62988

-5.62834

icsd-188260-10-[Heusler-AlCu2Mn]

-5.62987

-5.62834

icsd-30446-01-[Fe2B]

-5.59454

-5.59501

icsd-58745-01-[Fe6Ge6Mg]

-5.59242

-5.59873

icsd-611176-01-[Fe2P]

-5.56793

-5.5671

icsd-652553-10-[AlCr2-MoSi2]

-5.55963

-5.5591

icsd-58471-01-[CuZr2]

-5.55961

-5.55911

icsd-58607-10-[Au2Ti]

-5.55944

-5.55911

icsd-16504-01-[CrSi2]

-5.53147

-5.53196

icsd-409859-10-[La2Sb]

-5.51706

-5.51884

icsd-610464-10-[PbClF/Cu2Sb]

-5.51352

-5.51414

icsd-635642-01-[Hg5Mn2]

-5.49318

-5.49864

icsd-639227-10-[Si2U3]

-5.487

-5.48836

icsd-105726-01-[Pd5Ti3]

-5.48265

-5.48176

icsd-103995-01-[Ga3Ti2]

-5.46627

-5.46333

icsd-629380-10-[Al3Os2]

-5.43666

-5.43519

icsd-635208-10-[CoGa3]

-5.42623

-5.42844

icsd-59586-01-[Pd5Th3]

-5.40026

-5.40159

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

-5.39121

-5.3891

icsd-16606-01-[Nb3Te4]

-5.35376

-5.36013

icsd-5258-01-[FeSi2]

-5.34112

-5.34087

icsd-639879-10-[In5In4]

-5.28423

-5.2836

icsd-59508-01-[AuCu]

-5.25691

-5.25456

icsd-108707-01-[HgMn]

-5.25691

-5.25456

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

-5.25691

-5.25456

icsd-42428-01-[Fe3Pt]

-5.25691

-5.25451

icsd-106325-01-[BiIn]

-5.25689

-5.25455

icsd-629406-10-[Cu4Ti3]

-5.25242

-5.25524

icsd-105636-01-[PbU]

-5.22605

-5.22296

icsd-611457-01-[NbAs]

-5.22605

-5.22296

icsd-185626-10-[Al3Ni2]

-5.1913

-5.19624

icsd-169457-10-[ZrH2]

-5.18681

-5.18687

icsd-638227-10-[Fluorite-CaF2]

-5.18681

-5.18688

icsd-248490-10-[Pt2Si]

-5.18681

-5.18686

icsd-659829-01-[Al2Li3]

-5.17405

-5.17512

icsd-106786-10-[Hg2Pt]

-5.12901

-5.12789

icsd-102712-01-[CoU]

-5.12068

-5.12459

icsd-650527-01-[CsCl]

-5.11086

-5.10716

icsd-239-10-[Cu3Se2]

-5.09077

-5.09055

icsd-424636-10-[MnGa4]

-5.05495

-5.05272

icsd-108762-10-[Hg4Pt]

-5.05495

-5.05272

icsd-639148-10-[NiHg4]

-5.05495

-5.05272

icsd-55492-01-[BaPt]

-5.04965

-5.04239

icsd-644708-01-[WC]

-5.04512

-5.0445

icsd-659856-01-[LiPt]

-5.04512

-5.0445

icsd-103995-10-[Ga3Ti2]

-5.02155

-5.0206

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

-5.02112

-5.02118

icsd-626692-01-[Nickeline-NiAs]

-5.01917

-5.01685

icsd-168897-01-[LaI]

-5.01917

-5.01685

icsd-246555-10-[Co2Nd]

-5.0155

-5.01221

icsd-611618-01-[TiAs]

-5.0152

-5.01028

icsd-618702-01-[ScTe]

-5.0152

-5.01028

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

-5.01122

-5.00387

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

-5.01122

-5.00387

icsd-639037-01-[HgIn]

-5.01122

-5.00387

icsd-16606-10-[Nb3Te4]

-5.0101

-5.01624

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

-4.99957

-5.00018

icsd-635060-01-[Fersilicite-FeSi]

-4.99807

-4.99859

icsd-639879-01-[In5In4]

-4.9789

-4.98126

icsd-100654-01-[BiSe]

-4.9709

-4.96458

icsd-618295-01-[MoC1-x]

-4.96437

-4.9657

icsd-161109-01-[CoSn]

-4.93776

-4.93722

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

-4.89218

-4.89226

icsd-629380-01-[Al3Os2]

-4.8906

-4.88869

icsd-246555-01-[Co2Nd]

-4.88807

-4.88775

icsd-59586-10-[Pd5Th3]

-4.88274

-4.88203

icsd-629406-01-[Cu4Ti3]

-4.86823

-4.86761

icsd-240119-01-[AlLi]

-4.82126

-4.82347

icsd-103775-01-[NaTl]

-4.82125

-4.82351

icsd-105726-10-[Pd5Ti3]

-4.79953

-4.79606

icsd-181788-01-[NaCl]

-4.78828

-4.78805

icsd-42472-01-[CoO]

-4.78827

-4.78809

icsd-409859-01-[La2Sb]

-4.77507

-4.77609

icsd-610464-01-[PbClF/Cu2Sb]

-4.76761

-4.76603

icsd-155842-01-[Co5Fe11]

-4.71456

-4.71981

icsd-659829-10-[Al2Li3]

-4.67793

-4.67222

icsd-611176-10-[Fe2P]

-4.65042

-4.65023

icsd-58607-01-[Au2Ti]

-4.64933

-4.64806

icsd-652553-01-[AlCr2-MoSi2]

-4.64932

-4.64806

icsd-58471-10-[CuZr2]

-4.64931

-4.64806

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

-4.63898

-4.63856

icsd-73839-10-[Ni3S2]

-4.63684

-4.63798

icsd-639227-01-[Si2U3]

-4.62686

-4.62563

icsd-239-01-[Cu3Se2]

-4.61211

-4.61071

icsd-643301-10-[Au3Cd]

-4.60372

-4.61016

icsd-416747-10-[Al3Zr]

-4.60372

-4.61016

icsd-640726-01-[CuSmP2]

-4.60369

-4.61011

icsd-185626-01-[Al3Ni2]

-4.58752

-4.5879

icsd-105191-10-[Al3Ti]

-4.58568

-4.58421

icsd-420250-10-[LiPd2Tl]

-4.58567

-4.58421

icsd-69199-10-[U3Si]

-4.58298

-4.58341

icsd-181127-01-[Auricupride-AuCu3]

-4.58298

-4.58351

icsd-609153-10-[AlPt3]

-4.58298

-4.58336

icsd-648572-10-[CuInPt2]

-4.58298

-4.58351

icsd-99787-01-[Fe3Pt]

-4.58298

-4.5835

icsd-649037-10-[Ni3Ti]

-4.55152

-4.54519

icsd-105948-10-[InNi2]

-4.54964

-4.54675

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

-4.54964

-4.54675

icsd-5258-10-[FeSi2]

-4.53709

-4.53911

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

-4.51552

-4.51564

icsd-104506-10-[Ni3Sn]

-4.51528

-4.51493

icsd-260285-10-[UCl3]

-4.51526

-4.51494

icsd-16504-10-[CrSi2]

-4.49786

-4.49769

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

-4.48673

-4.48096

icsd-635642-10-[Hg5Mn2]

-4.48579

-4.49003

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

-4.32923

-4.32992

icsd-106786-01-[Hg2Pt]

-4.32754

-4.33094

icsd-30446-10-[Fe2B]

-4.32722

-4.33109

icsd-107998-01-[MoNi4]

-4.22856

-4.22712

icsd-42773-01-[IrGe4]

-4.17809

-4.18455

icsd-73839-01-[Ni3S2]

-4.12417

-4.12141

icsd-188260-01-[Heusler-AlCu2Mn]

-4.10637

-4.10554

icsd-189695-10-[CuHg2Ti]

-4.10637

-4.10554

icsd-638227-01-[Fluorite-CaF2]

-4.09994

-4.09984

icsd-248490-01-[Pt2Si]

-4.09992

-4.09975

icsd-169457-01-[ZrH2]

-4.09991

-4.09974

icsd-105521-01-[Al5W]

-4.06824

-4.06578

icsd-167735-01-[Ru2B3]

-4.04493

-4.04463

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

-3.99449

-3.99306

icsd-150584-01-[Fe13Ge3]

-3.9809

-3.98285

icsd-648748-01-[Pd4Se]

-3.91092

-3.90861

icsd-635208-01-[CoGa3]

-3.83399

-3.83416

icsd-97006-01-[InMg2]

-3.74878

-3.75014

icsd-58745-10-[Fe6Ge6Mg]

-3.62279

-3.62218

icsd-639148-01-[NiHg4]

-3.55882

-3.55596

icsd-108762-01-[Hg4Pt]

-3.55882

-3.55596

icsd-424636-01-[MnGa4]

-3.55882

-3.55596

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.445

8.316

6.104

6.129

90.0

90.0

90.0

DFT

19.381

6.769

6.769

6.769

90.0

90.0

90.0

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

1

2

3

4

5

6

151.8

67.8

84.5

0.0

0.0

0.0

67.8

151.5

107.4

0.0

0.0

0.0

84.5

107.4

114.7

0.0

0.0

0.0

0.0

0.0

0.0

33.2

0.0

0.0

0.0

0.0

0.0

0.0

93.5

0.0

0.0

0.0

0.0

0.0

0.0

92.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.229

5.247

4.08

5.545

90.0

90.0

112.88

DFT

18.321

4.773

4.773

5.571

90.0

90.0

120.0

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

1

2

3

4

5

6

217.7

85.9

54.1

0.0

0.0

-8.0

85.9

212.8

70.6

0.0

0.0

10.5

54.1

70.6

217.7

0.0

0.0

-8.5

0.0

0.0

0.0

71.1

-8.7

0.0

0.0

0.0

0.0

-8.7

54.1

0.0

-8.0

10.5

-8.5

0.0

0.0

64.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.21

3.09

3.09

4.89

90.0

90.0

120.0

DFT

20.008

3.068

3.068

4.909

90.0

90.0

120.0

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

1

2

3

4

5

6

82.9

60.4

62.1

0.0

0.0

0.0

60.4

82.9

62.1

0.0

0.0

0.0

62.1

62.1

181.3

0.0

0.0

0.0

0.0

0.0

0.0

43.5

0.0

0.0

0.0

0.0

0.0

0.0

43.5

0.0

0.0

0.0

0.0

0.0

0.0

11.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.791

6.832

6.832

3.812

90.0

90.0

90.0

DFT

17.658

6.749

6.749

3.877

90.0

90.0

90.0

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

1

2

3

4

5

6

99.6

54.0

70.7

0.0

0.0

0.4

54.0

99.6

70.7

0.0

0.0

-0.4

70.7

70.7

114.1

0.0

0.0

0.0

0.0

0.0

0.0

67.7

0.0

0.0

0.0

0.0

0.0

0.0

67.7

0.0

0.4

-0.4

0.0

0.0

0.0

40.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.183

4.338

4.338

9.006

90.0

90.0

90.0

DFT

21.111

4.298

4.298

9.143

90.0

90.0

90.0

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

1

2

3

4

5

6

139.7

100.3

86.8

0.0

0.0

0.0

100.3

139.7

86.8

0.0

0.0

0.0

86.8

86.8

127.2

0.0

0.0

0.0

0.0

0.0

0.0

64.5

0.0

0.0

0.0

0.0

0.0

0.0

64.5

0.0

0.0

0.0

0.0

0.0

0.0

86.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.494

3.391

3.391

3.391

90.0

90.0

90.0

DFT

19.34

3.382

3.382

3.382

90.0

90.0

90.0

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

1

2

3

4

5

6

3.7

100.4

100.4

0.0

0.0

0.0

100.4

3.7

100.4

0.0

0.0

0.0

100.4

100.4

3.7

0.0

0.0

0.0

0.0

0.0

0.0

49.8

0.0

0.0

0.0

0.0

0.0

0.0

49.8

0.0

0.0

0.0

0.0

0.0

0.0

49.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.327

4.108

4.108

4.108

90.0

90.0

90.0

DFT

17.263

4.103

4.103

4.103

90.0

90.0

90.0

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

1

2

3

4

5

6

176.6

77.5

77.5

0.0

0.0

0.0

77.5

176.6

77.5

0.0

0.0

0.0

77.5

77.5

176.6

0.0

0.0

0.0

0.0

0.0

0.0

70.0

0.0

0.0

0.0

0.0

0.0

0.0

70.0

0.0

0.0

0.0

0.0

0.0

0.0

70.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.476

3.968

3.968

7.04

90.0

90.0

90.0

DFT

18.412

3.961

3.961

7.042

90.0

90.0

90.0

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

1

2

3

4

5

6

179.5

87.1

62.6

0.0

0.0

0.0

87.1

179.5

62.6

0.0

0.0

0.0

62.6

62.6

260.4

0.0

0.0

0.0

0.0

0.0

0.0

44.0

0.0

0.0

0.0

0.0

0.0

0.0

44.0

0.0

0.0

0.0

0.0

0.0

0.0

106.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.185

4.362

4.362

17.816

90.0

90.0

90.0

DFT

20.992

4.339

4.339

17.843

90.0

90.0

90.0

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

1

2

3

4

5

6

140.1

100.1

93.0

0.0

0.0

0.0

100.1

140.1

93.0

0.0

0.0

0.0

93.0

93.0

136.1

0.0

0.0

0.0

0.0

0.0

0.0

77.3

0.0

0.0

0.0

0.0

0.0

0.0

77.3

0.0

0.0

0.0

0.0

0.0

0.0

90.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.208

5.448

5.448

5.448

90.0

90.0

90.0

DFT

20.214

5.448

5.448

5.448

90.0

90.0

90.0

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

1

2

3

4

5

6

-75.6

187.9

187.9

0.0

0.0

0.0

187.9

-75.6

187.9

0.0

0.0

0.0

187.9

187.9

-75.6

0.0

0.0

0.0

0.0

0.0

0.0

-378156.5

0.0

0.0

0.0

0.0

0.0

0.0

-378167.1

0.0

0.0

0.0

0.0

0.0

0.0

-378156.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.106

7.28

7.28

3.982

90.0

90.0

90.0

DFT

20.848

7.215

7.215

4.005

90.0

90.0

90.0

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

1

2

3

4

5

6

81.2

89.3

70.5

0.0

0.0

0.0

89.3

81.2

70.5

0.0

0.0

0.0

70.5

70.5

108.5

0.0

0.0

0.0

0.0

0.0

0.0

47.7

0.0

0.0

0.0

0.0

0.0

0.0

47.7

0.0

0.0

0.0

0.0

0.0

0.0

41.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.388

5.745

5.745

4.867

90.0

90.0

120.0

DFT

17.396

5.766

5.766

4.834

90.0

90.0

120.0

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

1

2

3

4

5

6

150.9

44.5

67.0

0.0

0.0

0.0

44.5

150.9

67.0

0.0

0.0

0.0

67.0

67.0

157.5

0.0

0.0

0.0

0.0

0.0

0.0

51.4

0.0

0.0

0.0

0.0

0.0

0.0

51.4

0.0

0.0

0.0

0.0

0.0

0.0

53.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.377

4.109

4.109

7.597

90.0

90.0

90.0

DFT

21.334

4.051

4.051

7.799

90.0

90.0

90.0

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

1

2

3

4

5

6

157.0

129.8

101.1

0.0

0.0

0.0

129.8

157.0

101.1

0.0

0.0

0.0

101.1

101.1

257.1

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

71.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.88

6.187

6.187

5.038

90.0

90.0

120.0

DFT

20.998

6.184

6.184

5.072

90.0

90.0

120.0

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

1

2

3

4

5

6

181.1

132.0

88.1

0.0

0.0

0.0

132.0

181.1

88.1

0.0

0.0

0.0

88.1

88.1

268.5

0.0

0.0

0.0

0.0

0.0

0.0

52.0

0.0

0.0

0.0

0.0

0.0

0.0

52.0

0.0

0.0

0.0

0.0

0.0

0.0

24.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.127

6.198

6.198

10.161

90.0

90.0

120.0

DFT

20.933

6.178

6.178

10.132

90.0

90.0

120.0

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

1

2

3

4

5

6

194.5

101.3

74.2

0.0

0.0

0.0

101.3

194.5

74.2

0.0

0.0

0.0

74.2

74.2

259.8

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

46.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.546

3.01

11.541

9.609

90.0

90.0

90.0

DFT

18.541

3.021

11.437

9.661

90.0

90.0

90.0

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

1

2

3

4

5

6

169.1

77.9

75.2

0.0

0.0

0.0

77.9

162.3

67.1

0.0

0.0

0.0

75.2

67.1

175.0

0.0

0.0

0.0

0.0

0.0

0.0

74.6

0.0

0.0

0.0

0.0

0.0

0.0

31.0

0.0

0.0

0.0

0.0

0.0

0.0

37.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.679

7.075

7.075

4.331

90.0

90.0

90.0

DFT

21.536

7.097

7.097

4.276

90.0

90.0

90.0

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

1

2

3

4

5

6

165.6

72.5

95.6

0.0

0.0

-7.9

72.5

165.6

95.6

0.0

0.0

7.9

95.6

95.6

114.9

0.0

0.0

0.0

0.0

0.0

0.0

62.0

0.0

0.0

0.0

0.0

0.0

0.0

62.0

0.0

-7.9

7.9

0.0

0.0

0.0

44.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.759

5.297

5.297

8.771

90.0

90.0

120.0

DFT

17.691

5.289

5.289

8.762

90.0

90.0

120.0

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

1

2

3

4

5

6

256.8

59.1

80.8

0.0

0.0

0.0

59.1

256.8

80.8

0.0

0.0

0.0

80.8

80.8

247.3

0.0

0.0

0.0

0.0

0.0

0.0

92.7

0.0

0.0

0.0

0.0

0.0

0.0

92.7

0.0

0.0

0.0

0.0

0.0

0.0

98.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.73

5.276

5.276

7.74

90.0

90.0

120.0

DFT

20.586

5.243

5.243

7.782

90.0

90.0

120.0

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

1

2

3

4

5

6

167.0

69.7

80.0

0.0

0.0

0.0

69.7

167.0

80.0

0.0

0.0

0.0

80.0

80.0

265.6

0.0

0.0

0.0

0.0

0.0

0.0

-8.0

0.0

0.0

0.0

0.0

0.0

0.0

-8.0

0.0

0.0

0.0

0.0

0.0

0.0

48.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.348

6.99

6.99

6.99

90.0

90.0

90.0

DFT

20.972

6.949

6.949

6.949

90.0

90.0

90.0

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

1

2

3

4

5

6

90.7

124.6

124.6

0.0

0.0

0.0

124.6

90.7

124.6

0.0

0.0

0.0

124.6

124.6

90.7

0.0

0.0

0.0

0.0

0.0

0.0

65.1

0.0

0.0

0.0

0.0

0.0

0.0

65.1

0.0

0.0

0.0

0.0

0.0

0.0

65.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.681

4.909

4.909

5.945

90.0

90.0

120.0

DFT

20.523

4.903

4.903

5.914

90.0

90.0

120.0

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

1

2

3

4

5

6

213.5

91.7

61.0

0.0

0.0

0.0

91.7

213.5

61.0

0.0

0.0

0.0

61.0

61.0

281.3

0.0

0.0

0.0

0.0

0.0

0.0

61.4

0.0

0.0

0.0

0.0

0.0

0.0

61.4

0.0

0.0

0.0

0.0

0.0

0.0

60.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.154

4.39

4.39

4.39

90.0

90.0

90.0

DFT

20.899

4.372

4.372

4.372

90.0

90.0

90.0

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

1

2

3

4

5

6

139.8

89.0

89.0

0.0

0.0

0.0

89.0

139.8

89.0

0.0

0.0

0.0

89.0

89.0

139.8

0.0

0.0

0.0

0.0

0.0

0.0

96.3

0.0

0.0

0.0

0.0

0.0

0.0

96.3

0.0

0.0

0.0

0.0

0.0

0.0

96.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.171

3.076

3.076

9.846

90.0

90.0

120.0

DFT

19.972

3.068

3.068

9.802

90.0

90.0

120.0

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

1

2

3

4

5

6

93.6

91.7

64.0

0.0

0.0

0.0

91.7

93.6

64.0

0.0

0.0

0.0

64.0

64.0

237.2

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

1.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.677

3.968

3.968

8.981

90.0

90.0

90.0

DFT

17.665

3.958

3.958

9.022

90.0

90.0

90.0

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

1

2

3

4

5

6

206.2

76.4

62.1

0.0

0.0

0.0

76.4

206.2

62.1

0.0

0.0

0.0

62.1

62.1

230.4

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

75.1

0.0

0.0

0.0

0.0

0.0

0.0

120.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.578

7.651

7.651

3.515

90.0

90.0

90.0

DFT

20.502

7.686

7.686

3.471

90.0

90.0

90.0

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

1

2

3

4

5

6

210.2

68.2

113.6

0.0

0.0

0.0

68.2

210.2

113.6

0.0

0.0

0.0

113.6

113.6

103.2

0.0

0.0

0.0

0.0

0.0

0.0

81.5

0.0

0.0

0.0

0.0

0.0

0.0

81.5

0.0

0.0

0.0

0.0

0.0

0.0

76.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.784

5.345

5.345

10.081

90.0

90.0

120.0

DFT

21.628

5.676

5.676

9.302

90.0

90.0

120.0

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

1

2

3

4

5

6

134.5

71.7

65.0

0.0

0.0

0.0

71.7

134.5

65.0

0.0

0.0

0.0

65.0

65.0

186.9

0.0

0.0

0.0

0.0

0.0

0.0

45.4

0.0

0.0

0.0

0.0

0.0

0.0

45.4

0.0

0.0

0.0

0.0

0.0

0.0

31.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.022

5.491

5.491

7.57

90.0

90.0

131.39

DFT

19.31

5.203

5.203

7.413

90.0

90.0

120.0

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

1

2

3

4

5

6

167.9

55.6

43.7

0.0

0.0

7.8

55.6

139.5

46.9

0.0

0.0

-15.6

43.7

46.9

205.6

0.0

0.0

2.8

0.0

0.0

0.0

-143959.8

231351.8

0.0

0.0

0.0

0.0

231351.8

-318754.8

0.0

7.8

-15.6

2.8

0.0

0.0

43.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.351

6.765

6.765

6.765

90.0

90.0

90.0

DFT

19.152

6.742

6.742

6.742

90.0

90.0

90.0

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

1

2

3

4

5

6

40.7

105.1

105.1

0.0

0.0

0.0

105.1

40.7

105.1

0.0

0.0

0.0

105.1

105.1

40.7

0.0

0.0

0.0

0.0

0.0

0.0

-2.5

0.0

0.0

0.0

0.0

0.0

0.0

-2.5

0.0

0.0

0.0

0.0

0.0

0.0

-2.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.257

5.797

5.797

9.489

90.0

90.0

120.0

DFT

17.314

5.809

5.809

9.481

90.0

90.0

120.0

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

1

2

3

4

5

6

187.6

58.7

73.8

0.0

0.0

0.0

58.7

187.6

73.8

0.0

0.0

0.0

73.8

73.8

182.4

0.0

0.0

0.0

0.0

0.0

0.0

62.8

0.0

0.0

0.0

0.0

0.0

0.0

62.8

0.0

0.0

0.0

0.0

0.0

0.0

64.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.468

4.024

4.024

17.261

90.0

90.0

90.0

DFT

17.448

4.014

4.014

17.323

90.0

90.0

90.0

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

1

2

3

4

5

6

209.8

86.2

78.0

0.0

0.0

0.0

86.2

209.8

78.0

0.0

0.0

0.0

78.0

78.0

243.0

0.0

0.0

0.0

0.0

0.0

0.0

77.8

0.0

0.0

0.0

0.0

0.0

0.0

77.8

0.0

0.0

0.0

0.0

0.0

0.0

101.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.441

3.057

3.057

4.161

90.0

90.0

90.0

DFT

19.26

3.043

3.043

4.161

90.0

90.0

90.0

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

1

2

3

4

5

6

170.1

69.5

72.6

0.0

0.0

0.0

69.5

170.1

72.6

0.0

0.0

0.0

72.6

72.6

153.2

0.0

0.0

0.0

0.0

0.0

0.0

91.9

0.0

0.0

0.0

0.0

0.0

0.0

91.9

0.0

0.0

0.0

0.0

0.0

0.0

31.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.166

6.624

6.624

6.624

90.0

90.0

90.0

DFT

18.03

6.608

6.608

6.608

90.0

90.0

90.0

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

1

2

3

4

5

6

1.5

121.7

121.7

0.0

0.0

0.0

121.7

1.5

121.7

0.0

0.0

0.0

121.7

121.7

1.5

0.0

0.0

0.0

0.0

0.0

0.0

-13.4

0.0

0.0

0.0

0.0

0.0

0.0

-13.4

0.0

0.0

0.0

0.0

0.0

0.0

-13.4

Excluded structures (failed due to an error)

  • Fe2P(C22)(x=0.67)