pair-60 (Ag-Pb-2022-06-12)

Energy distribution

../../../../_images/distribution48.png

Convex hull (formation energy)

../../../../_images/convex48.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Ag

1.0

0.0

Pb

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-sep48.png

Prototype structure energy

../../../../_images/icsd-pred48.png

Phonon density of states

../../../../_images/dos48.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-10-[InMg2]

-2.90837

-2.90883

icsd-105521-10-[Al5W]

-2.83711

-2.83732

icsd-648748-10-[Pd4Se]

-2.83215

-2.83506

icsd-30446-01-[Fe2B]

-2.82419

-2.82503

icsd-107998-10-[MoNi4]

-2.82254

-2.82213

icsd-42773-10-[IrGe4]

-2.80242

-2.80043

icsd-150584-10-[Fe13Ge3]

-2.79926

-2.79575

icsd-58607-10-[Au2Ti]

-2.79016

-2.79035

icsd-652553-10-[AlCr2-MoSi2]

-2.79015

-2.79035

icsd-58471-01-[CuZr2]

-2.79015

-2.79034

icsd-643301-01-[Au3Cd]

-2.78721

-2.78717

icsd-640726-10-[CuSmP2]

-2.78716

-2.78717

icsd-416747-01-[Al3Zr]

-2.78715

-2.78717

icsd-420250-01-[LiPd2Tl]

-2.7861

-2.78687

icsd-105191-01-[Al3Ti]

-2.78609

-2.78687

icsd-609153-01-[AlPt3]

-2.78584

-2.78526

icsd-648572-01-[CuInPt2]

-2.78584

-2.78516

icsd-99787-10-[Fe3Pt]

-2.78584

-2.78516

icsd-181127-10-[Auricupride-AuCu3]

-2.78584

-2.78516

icsd-69199-01-[U3Si]

-2.78584

-2.78527

icsd-649037-01-[Ni3Ti]

-2.78203

-2.78672

icsd-58745-01-[Fe6Ge6Mg]

-2.77801

-2.78237

icsd-260285-01-[UCl3]

-2.77646

-2.77763

icsd-104506-01-[Ni3Sn]

-2.77642

-2.77763

icsd-611176-01-[Fe2P]

-2.76931

-2.7759

icsd-105726-01-[Pd5Ti3]

-2.76553

-2.76573

icsd-629380-10-[Al3Os2]

-2.74804

-2.74782

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

-2.74798

-2.74794

icsd-155842-10-[Co5Fe11]

-2.74647

-2.75092

icsd-5258-01-[FeSi2]

-2.74597

-2.74671

icsd-635208-10-[CoGa3]

-2.74407

-2.73015

icsd-638227-10-[Fluorite-CaF2]

-2.74232

-2.74204

icsd-248490-10-[Pt2Si]

-2.74231

-2.74248

icsd-169457-10-[ZrH2]

-2.74229

-2.74249

icsd-629406-10-[Cu4Ti3]

-2.73956

-2.73921

icsd-635642-01-[Hg5Mn2]

-2.73943

-2.73985

icsd-188260-10-[Heusler-AlCu2Mn]

-2.73577

-2.73506

icsd-189695-01-[CuHg2Ti]

-2.73577

-2.73506

icsd-610464-10-[PbClF/Cu2Sb]

-2.73177

-2.73058

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

-2.73134

-2.73114

icsd-105948-01-[InNi2]

-2.73134

-2.73114

icsd-639227-10-[Si2U3]

-2.72782

-2.72784

icsd-16504-01-[CrSi2]

-2.72498

-2.72526

icsd-409859-10-[La2Sb]

-2.72469

-2.72451

icsd-239-10-[Cu3Se2]

-2.72429

-2.72433

icsd-103995-01-[Ga3Ti2]

-2.72061

-2.7209

icsd-167735-10-[Ru2B3]

-2.71592

-2.71647

icsd-185626-10-[Al3Ni2]

-2.70198

-2.70431

icsd-59586-01-[Pd5Th3]

-2.69464

-2.69295

icsd-639879-10-[In5In4]

-2.68766

-2.68742

icsd-16606-01-[Nb3Te4]

-2.68513

-2.67861

icsd-650527-01-[CsCl]

-2.67015

-2.66946

icsd-106325-01-[BiIn]

-2.67011

-2.67043

icsd-59508-01-[AuCu]

-2.6701

-2.66945

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

-2.6701

-2.66945

icsd-108707-01-[HgMn]

-2.6701

-2.66945

icsd-42428-01-[Fe3Pt]

-2.67009

-2.67071

icsd-102712-01-[CoU]

-2.66905

-2.67046

icsd-424636-10-[MnGa4]

-2.66869

-2.66918

icsd-639148-10-[NiHg4]

-2.66869

-2.66918

icsd-108762-10-[Hg4Pt]

-2.66869

-2.66918

icsd-246555-01-[Co2Nd]

-2.66539

-2.66514

icsd-106786-10-[Hg2Pt]

-2.66362

-2.66231

icsd-629406-01-[Cu4Ti3]

-2.65878

-2.66234

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

-2.65176

-2.65197

icsd-635060-01-[Fersilicite-FeSi]

-2.64055

-2.64112

icsd-16606-10-[Nb3Te4]

-2.64055

-2.64066

icsd-100654-01-[BiSe]

-2.63527

-2.63546

icsd-55492-01-[BaPt]

-2.63425

-2.63466

icsd-611457-01-[NbAs]

-2.63328

-2.63378

icsd-105636-01-[PbU]

-2.63328

-2.63378

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

-2.63047

-2.63022

icsd-639037-01-[HgIn]

-2.63047

-2.63022

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

-2.63047

-2.63022

icsd-103995-10-[Ga3Ti2]

-2.62883

-2.62875

icsd-659829-01-[Al2Li3]

-2.62684

-2.63057

icsd-639879-01-[In5In4]

-2.62683

-2.63028

icsd-629380-01-[Al3Os2]

-2.6268

-2.62624

icsd-161109-01-[CoSn]

-2.62583

-2.62733

icsd-610464-01-[PbClF/Cu2Sb]

-2.62357

-2.62324

icsd-409859-01-[La2Sb]

-2.61989

-2.61985

icsd-611618-01-[TiAs]

-2.61686

-2.61721

icsd-618702-01-[ScTe]

-2.61684

-2.6172

icsd-105726-10-[Pd5Ti3]

-2.61514

-2.61584

icsd-659856-01-[LiPt]

-2.61387

-2.61409

icsd-644708-01-[WC]

-2.61387

-2.61409

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

-2.61117

-2.61274

icsd-618295-01-[MoC1-x]

-2.60925

-2.60913

icsd-168897-01-[LaI]

-2.60324

-2.60436

icsd-626692-01-[Nickeline-NiAs]

-2.60323

-2.60436

icsd-59586-10-[Pd5Th3]

-2.59753

-2.59974

icsd-58471-10-[CuZr2]

-2.59045

-2.59017

icsd-652553-01-[AlCr2-MoSi2]

-2.59037

-2.59048

icsd-58607-01-[Au2Ti]

-2.59023

-2.59053

icsd-104506-10-[Ni3Sn]

-2.58909

-2.58935

icsd-260285-10-[UCl3]

-2.58909

-2.58908

icsd-16504-10-[CrSi2]

-2.58275

-2.58245

icsd-649037-10-[Ni3Ti]

-2.57973

-2.57383

icsd-155842-01-[Co5Fe11]

-2.57446

-2.57593

icsd-420250-10-[LiPd2Tl]

-2.56884

-2.56874

icsd-105191-10-[Al3Ti]

-2.56882

-2.56872

icsd-659829-10-[Al2Li3]

-2.56834

-2.56855

icsd-643301-10-[Au3Cd]

-2.56371

-2.56319

icsd-640726-01-[CuSmP2]

-2.56371

-2.56319

icsd-416747-10-[Al3Zr]

-2.56371

-2.56319

icsd-189695-10-[CuHg2Ti]

-2.56158

-2.56227

icsd-188260-01-[Heusler-AlCu2Mn]

-2.56158

-2.56227

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

-2.56146

-2.56156

icsd-105948-10-[InNi2]

-2.56146

-2.56156

icsd-181127-01-[Auricupride-AuCu3]

-2.55966

-2.5597

icsd-648572-10-[CuInPt2]

-2.55966

-2.5597

icsd-99787-01-[Fe3Pt]

-2.55959

-2.55967

icsd-609153-10-[AlPt3]

-2.55953

-2.56033

icsd-69199-10-[U3Si]

-2.55948

-2.56026

icsd-239-01-[Cu3Se2]

-2.55807

-2.55804

icsd-107998-01-[MoNi4]

-2.55533

-2.55498

icsd-240119-01-[AlLi]

-2.55208

-2.55144

icsd-103775-01-[NaTl]

-2.55208

-2.55233

icsd-30446-10-[Fe2B]

-2.54834

-2.54847

icsd-181788-01-[NaCl]

-2.54799

-2.54716

icsd-42472-01-[CoO]

-2.54797

-2.54726

icsd-105521-01-[Al5W]

-2.54686

-2.5468

icsd-150584-01-[Fe13Ge3]

-2.54266

-2.54048

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

-2.53916

-2.53914

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

-2.53678

-2.53685

icsd-611176-10-[Fe2P]

-2.53569

-2.52767

icsd-73839-01-[Ni3S2]

-2.53149

-2.53135

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

-2.52679

-2.52668

icsd-42773-01-[IrGe4]

-2.51334

-2.5131

icsd-73839-10-[Ni3S2]

-2.5072

-2.50691

icsd-639227-01-[Si2U3]

-2.50537

-2.50466

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

-2.49794

-2.49819

icsd-185626-01-[Al3Ni2]

-2.49654

-2.49671

icsd-97006-01-[InMg2]

-2.49519

-2.49484

icsd-167735-01-[Ru2B3]

-2.49462

-2.49447

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

-2.48474

-2.48483

icsd-106786-01-[Hg2Pt]

-2.48112

-2.48098

icsd-635642-10-[Hg5Mn2]

-2.47768

-2.46092

icsd-58745-10-[Fe6Ge6Mg]

-2.46826

-2.47002

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

-2.46678

-2.46757

icsd-246555-10-[Co2Nd]

-2.41894

-2.41969

icsd-648748-01-[Pd4Se]

-2.41224

-2.41202

icsd-169457-01-[ZrH2]

-2.40413

-2.4046

icsd-638227-01-[Fluorite-CaF2]

-2.4041

-2.40458

icsd-248490-01-[Pt2Si]

-2.4041

-2.40461

icsd-5258-10-[FeSi2]

-2.38761

-2.38726

icsd-635208-01-[CoGa3]

-2.28455

-2.27804

icsd-639148-01-[NiHg4]

-2.2304

-2.23046

icsd-108762-01-[Hg4Pt]

-2.2304

-2.23046

icsd-424636-01-[MnGa4]

-2.2304

-2.23046

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.556

7.324

7.324

7.324

90.0

90.0

90.0

DFT

24.439

7.313

7.313

7.313

90.0

90.0

90.0

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

1

2

3

4

5

6

38.9

30.4

30.4

0.0

0.0

0.0

30.4

38.9

30.4

0.0

0.0

0.0

30.4

30.4

38.9

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.624

5.55

5.55

5.752

90.0

90.0

130.0

DFT

22.271

5.049

5.049

6.052

90.0

90.0

120.0

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

1

2

3

4

5

6

84.7

62.2

49.2

0.0

0.0

2.6

62.2

102.5

56.8

0.0

0.0

8.0

49.2

56.8

106.2

0.0

0.0

4.5

0.0

0.0

0.0

18.2

4.8

0.0

0.0

0.0

0.0

4.8

10.2

0.0

2.6

8.0

4.5

0.0

0.0

16.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.747

3.306

3.306

5.228

90.0

90.0

120.0

DFT

24.994

3.521

3.521

4.657

90.0

90.0

120.0

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

1

2

3

4

5

6

109.6

69.1

73.2

0.0

0.0

0.0

69.1

109.6

73.2

0.0

0.0

0.0

73.2

73.2

100.3

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

20.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.108

7.153

7.153

3.93

90.0

90.0

90.0

DFT

20.021

6.924

6.924

4.176

90.0

90.0

90.0

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

1

2

3

4

5

6

96.7

60.6

80.3

0.0

0.0

5.9

60.6

96.7

80.3

0.0

0.0

-5.9

80.3

80.3

101.1

0.0

0.0

0.0

0.0

0.0

0.0

31.7

0.0

0.0

0.0

0.0

0.0

0.0

31.7

0.0

5.9

-5.9

0.0

0.0

0.0

13.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.355

4.773

4.773

9.958

90.0

90.0

90.0

DFT

28.248

4.811

4.811

9.764

90.0

90.0

90.0

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

1

2

3

4

5

6

46.0

53.3

38.3

0.0

0.0

0.0

53.3

46.0

38.3

0.0

0.0

0.0

38.3

38.3

54.7

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

15.7

0.0

0.0

0.0

0.0

0.0

0.0

22.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.556

3.662

3.662

3.662

90.0

90.0

90.0

DFT

24.432

3.656

3.656

3.656

90.0

90.0

90.0

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

1

2

3

4

5

6

38.9

30.4

30.4

0.0

0.0

0.0

30.4

38.9

30.4

0.0

0.0

0.0

30.4

30.4

38.9

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.752

4.362

4.362

4.362

90.0

90.0

90.0

DFT

20.671

4.357

4.357

4.357

90.0

90.0

90.0

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

1

2

3

4

5

6

56.2

60.1

60.1

0.0

0.0

0.0

60.1

56.2

60.1

0.0

0.0

0.0

60.1

60.1

56.2

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

15.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.683

4.318

4.318

7.3

90.0

90.0

90.0

DFT

22.621

4.298

4.298

7.346

90.0

90.0

90.0

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

1

2

3

4

5

6

63.7

50.9

44.8

0.0

0.0

0.0

50.9

63.7

44.8

0.0

0.0

0.0

44.8

44.8

72.2

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

26.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.144

4.813

4.813

19.437

90.0

90.0

90.0

DFT

28.277

4.832

4.832

19.381

90.0

90.0

90.0

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

1

2

3

4

5

6

45.1

50.2

47.0

0.0

0.0

0.0

50.2

45.1

47.0

0.0

0.0

0.0

47.0

47.0

63.9

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

18.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.083

5.855

5.855

5.855

90.0

90.0

90.0

DFT

24.908

5.841

5.841

5.841

90.0

90.0

90.0

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

1

2

3

4

5

6

39.3

43.8

43.8

0.0

0.0

0.0

43.8

39.3

43.8

0.0

0.0

0.0

43.8

43.8

39.3

0.0

0.0

0.0

0.0

0.0

0.0

-99351.2

0.0

0.0

0.0

0.0

0.0

0.0

-99351.1

0.0

0.0

0.0

0.0

0.0

0.0

-99351.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

23.863

6.974

9.878

3.464

90.0

90.0

90.0

DFT

24.725

8.205

8.205

3.673

90.0

90.0

90.0

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

1

2

3

4

5

6

61.8

31.8

33.3

0.0

0.0

0.0

31.8

51.7

31.2

0.0

0.0

0.0

33.3

31.2

47.5

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

14.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.695

6.222

6.222

4.938

90.0

90.0

120.0

DFT

20.653

6.234

6.234

4.909

90.0

90.0

120.0

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

1

2

3

4

5

6

56.4

46.6

41.5

0.0

0.0

0.0

46.6

56.4

41.5

0.0

0.0

0.0

41.5

41.5

95.5

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

4.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.393

4.336

14.034

8.102

90.0

90.0

90.0

DFT

27.149

4.374

13.921

8.025

90.0

90.0

90.0

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

1

2

3

4

5

6

47.4

40.1

40.1

0.0

0.0

0.0

40.1

56.8

40.6

0.0

0.0

0.0

40.1

40.6

56.8

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

18.1

0.0

0.0

0.0

0.0

0.0

0.0

18.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.283

4.556

4.556

7.887

90.0

90.0

90.0

DFT

27.722

4.542

4.542

8.063

90.0

90.0

90.0

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

1

2

3

4

5

6

53.8

37.4

33.9

0.0

0.0

0.0

37.4

53.8

33.9

0.0

0.0

0.0

33.9

33.9

72.7

0.0

0.0

0.0

0.0

0.0

0.0

6.9

0.0

0.0

0.0

0.0

0.0

0.0

6.9

0.0

0.0

0.0

0.0

0.0

0.0

22.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.836

7.423

7.423

4.835

90.0

90.0

120.0

DFT

28.296

6.825

6.825

5.612

90.0

90.0

120.0

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

1

2

3

4

5

6

37.3

20.6

28.5

0.0

0.0

0.0

20.6

37.3

28.5

0.0

0.0

0.0

28.5

28.5

54.9

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

8.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.304

6.854

6.854

11.132

90.0

90.0

120.0

DFT

28.215

6.846

6.846

11.121

90.0

90.0

120.0

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

1

2

3

4

5

6

55.7

42.5

30.7

0.0

0.0

0.1

42.5

55.7

30.7

0.0

0.0

0.0

30.7

30.7

37.5

0.0

0.0

0.0

0.0

0.0

0.0

3.5

0.0

0.0

0.0

0.0

0.0

0.0

3.5

0.0

0.1

0.0

0.0

0.0

0.0

6.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.916

8.557

8.557

3.111

90.0

90.0

120.0

DFT

22.127

8.417

8.417

3.246

90.0

90.0

120.0

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

1

2

3

4

5

6

92.0

84.3

40.7

0.0

0.0

0.0

84.3

92.0

40.7

0.0

0.0

0.0

40.7

40.7

83.8

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

3.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.434

8.958

8.958

3.544

90.0

90.0

90.0

DFT

29.027

7.922

7.922

4.625

90.0

90.0

90.0

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

1

2

3

4

5

6

55.2

28.0

36.9

0.0

0.0

9.6

28.0

55.2

36.9

0.0

0.0

-9.6

36.9

36.9

74.8

0.0

0.0

0.0

0.0

0.0

0.0

14.9

0.0

0.0

0.0

0.0

0.0

0.0

14.9

0.0

9.6

-9.6

0.0

0.0

0.0

6.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

22.186

5.744

5.744

9.317

90.0

90.0

120.0

DFT

22.104

5.782

5.782

9.162

90.0

90.0

120.0

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

1

2

3

4

5

6

94.2

54.7

51.4

0.0

0.0

0.0

54.7

94.2

51.4

0.0

0.0

0.0

51.4

51.4

90.7

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

19.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.516

5.771

5.771

8.586

90.0

90.0

120.0

DFT

27.207

5.789

5.789

8.437

90.0

90.0

120.0

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

1

2

3

4

5

6

43.8

35.9

31.2

0.0

889.4

0.0

35.9

43.8

31.2

0.0

889.4

0.0

31.2

31.2

68.7

0.0

-1372.0

0.0

0.0

0.0

0.0

-71.9

0.0

0.0

889.4

889.4

-1372.0

0.0

-31.1

0.9

0.0

0.0

0.0

0.0

0.9

4.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.478

7.695

7.695

7.695

90.0

90.0

90.0

DFT

28.396

7.688

7.688

7.688

90.0

90.0

90.0

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

1

2

3

4

5

6

47.4

39.7

39.7

0.0

0.0

0.0

39.7

47.4

39.7

0.0

0.0

0.0

39.7

39.7

47.4

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

11.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.35

5.298

5.298

6.752

90.0

90.0

120.0

DFT

27.142

5.324

5.324

6.634

90.0

90.0

120.0

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

1

2

3

4

5

6

48.2

40.4

37.7

0.0

0.0

0.0

40.4

48.2

37.7

0.0

0.0

0.0

37.7

37.7

70.0

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

3.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.198

4.832

4.832

4.832

90.0

90.0

90.0

DFT

28.252

4.835

4.835

4.835

90.0

90.0

90.0

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

1

2

3

4

5

6

46.2

44.1

44.1

0.0

0.0

0.0

44.1

46.2

44.1

0.0

0.0

0.0

44.1

44.1

46.2

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

15.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.916

3.324

3.324

10.414

90.0

90.0

120.0

DFT

24.901

3.478

3.478

9.51

90.0

90.0

120.0

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

1

2

3

4

5

6

86.6

59.2

51.2

0.0

0.0

0.0

59.2

86.6

51.2

0.0

0.0

0.0

51.2

51.2

82.3

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

13.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.805

4.505

4.505

8.201

90.0

90.0

90.0

DFT

20.702

4.554

4.554

7.987

90.0

90.0

90.0

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

1

2

3

4

5

6

88.0

63.9

65.1

0.0

0.0

0.0

63.9

88.0

65.1

0.0

0.0

0.0

65.1

65.1

69.7

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

15.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.374

7.764

7.764

4.376

90.0

90.0

90.0

DFT

26.254

8.319

8.319

3.793

90.0

90.0

90.0

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

1

2

3

4

5

6

54.1

37.4

28.5

0.0

0.0

0.0

37.4

54.1

28.5

0.0

0.0

0.0

28.5

28.5

50.9

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

16.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.324

11.084

6.739

6.223

90.0

90.0

135.14

DFT

31.084

7.394

7.394

7.879

90.0

90.0

120.0

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

1

2

3

4

5

6

44.7

24.0

30.9

0.0

0.0

0.2

24.0

52.6

36.8

0.0

0.0

4.6

30.9

36.8

57.6

0.0

0.0

-0.1

0.0

0.0

0.0

7.8

0.6

0.0

0.0

0.0

0.0

0.6

9.4

0.0

0.2

4.6

-0.1

0.0

0.0

5.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

21.976

5.36

5.36

7.949

90.0

90.0

120.0

DFT

21.984

5.358

5.358

7.957

90.0

90.0

120.0

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

1

2

3

4

5

6

67.5

54.7

53.1

0.0

0.0

0.0

54.7

67.5

53.1

0.0

0.0

0.0

53.1

53.1

79.5

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

-11.4

0.0

0.0

0.0

0.0

0.0

0.0

6.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.903

7.358

7.358

7.358

90.0

90.0

90.0

DFT

24.898

7.358

7.358

7.358

90.0

90.0

90.0

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

1

2

3

4

5

6

36.0

57.8

57.8

0.0

0.0

0.0

57.8

36.0

57.8

0.0

0.0

0.0

57.8

57.8

36.0

0.0

0.0

0.0

0.0

0.0

0.0

-16.6

0.0

0.0

0.0

0.0

0.0

0.0

-16.6

0.0

0.0

0.0

0.0

0.0

0.0

-16.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.882

6.221

6.221

9.97

90.0

90.0

120.0

DFT

20.681

6.219

6.219

9.877

90.0

90.0

120.0

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

1

2

3

4

5

6

65.9

53.1

43.6

0.0

0.0

0.0

53.1

65.9

43.6

0.0

0.0

0.0

43.6

43.6

94.1

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

6.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.966

4.314

4.314

18.026

90.0

90.0

90.0

DFT

20.625

4.336

4.336

17.548

90.0

90.0

90.0

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

1

2

3

4

5

6

69.9

68.2

56.5

0.0

0.0

0.0

68.2

58.9

51.9

0.0

0.0

0.0

56.5

51.9

87.0

0.0

0.0

0.0

0.0

0.0

0.0

14.0

0.0

0.0

0.0

0.0

0.0

0.0

14.0

0.0

0.0

0.0

0.0

0.0

0.0

23.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.556

3.662

3.662

3.662

90.0

90.0

90.0

DFT

24.401

3.65

3.65

3.663

90.0

90.0

90.0

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

1

2

3

4

5

6

38.9

30.4

30.4

0.0

0.0

0.0

30.4

38.9

30.4

0.0

0.0

0.0

30.4

30.4

38.9

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

20.935

6.945

6.945

6.945

90.0

90.0

90.0

DFT

20.747

6.924

6.924

6.924

90.0

90.0

90.0

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

1

2

3

4

5

6

70.8

69.0

69.0

0.0

0.0

0.0

69.0

70.8

69.0

0.0

0.0

0.0

69.0

69.0

70.8

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4