gtinv-608 (Li-Ca-2022-06-12)

Energy distribution

../../../../_images/distribution606.png

Convex hull (formation energy)

../../../../_images/convex606.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Li

0.3333

-0.0178

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

1.0

0.0

Ca

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-sep606.png

Prototype structure energy

../../../../_images/icsd-pred606.png

Phonon density of states

../../../../_images/dos606.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-10-[InMg2]

-1.84756

-1.84724

icsd-107998-10-[MoNi4]

-1.83777

-1.83808

icsd-105521-10-[Al5W]

-1.80794

-1.80778

icsd-167735-10-[Ru2B3]

-1.80579

-1.80581

icsd-30446-01-[Fe2B]

-1.80222

-1.80262

icsd-652553-10-[AlCr2-MoSi2]

-1.79991

-1.79999

icsd-58607-10-[Au2Ti]

-1.79988

-1.8

icsd-58471-01-[CuZr2]

-1.79987

-1.79999

icsd-648748-10-[Pd4Se]

-1.79921

-1.79932

icsd-150584-10-[Fe13Ge3]

-1.79693

-1.79759

icsd-105726-01-[Pd5Ti3]

-1.78717

-1.78774

icsd-611176-01-[Fe2P]

-1.78307

-1.77835

icsd-649037-01-[Ni3Ti]

-1.78085

-1.77961

icsd-609153-01-[AlPt3]

-1.78049

-1.78024

icsd-181127-10-[Auricupride-AuCu3]

-1.78044

-1.78023

icsd-99787-10-[Fe3Pt]

-1.78044

-1.78023

icsd-648572-01-[CuInPt2]

-1.78044

-1.78023

icsd-69199-01-[U3Si]

-1.7804

-1.78022

icsd-629380-10-[Al3Os2]

-1.78009

-1.7798

icsd-260285-01-[UCl3]

-1.77925

-1.7792

icsd-104506-01-[Ni3Sn]

-1.77923

-1.77919

icsd-42773-10-[IrGe4]

-1.77842

-1.77852

icsd-639227-10-[Si2U3]

-1.77651

-1.77662

icsd-640726-10-[CuSmP2]

-1.77484

-1.77497

icsd-416747-01-[Al3Zr]

-1.77483

-1.77497

icsd-643301-01-[Au3Cd]

-1.77482

-1.77496

icsd-629406-10-[Cu4Ti3]

-1.7711

-1.77011

icsd-420250-01-[LiPd2Tl]

-1.76827

-1.76769

icsd-105191-01-[Al3Ti]

-1.76827

-1.76769

icsd-103995-01-[Ga3Ti2]

-1.7655

-1.76594

icsd-155842-10-[Co5Fe11]

-1.76541

-1.76596

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

-1.76536

-1.76496

icsd-105948-01-[InNi2]

-1.76536

-1.76496

icsd-189695-01-[CuHg2Ti]

-1.75999

-1.75722

icsd-188260-10-[Heusler-AlCu2Mn]

-1.75998

-1.75722

icsd-639879-10-[In5In4]

-1.75136

-1.75129

icsd-106325-01-[BiIn]

-1.7489

-1.74889

icsd-650527-01-[CsCl]

-1.74887

-1.74877

icsd-42428-01-[Fe3Pt]

-1.74887

-1.74878

icsd-102712-01-[CoU]

-1.74887

-1.74878

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

-1.74886

-1.74876

icsd-108707-01-[HgMn]

-1.74886

-1.74876

icsd-59508-01-[AuCu]

-1.74886

-1.74876

icsd-635208-10-[CoGa3]

-1.73692

-1.73847

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

-1.73212

-1.73193

icsd-409859-10-[La2Sb]

-1.73

-1.73052

icsd-610464-10-[PbClF/Cu2Sb]

-1.72916

-1.72895

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

-1.7274

-1.72756

icsd-629406-01-[Cu4Ti3]

-1.72629

-1.72669

icsd-246555-01-[Co2Nd]

-1.72548

-1.72533

icsd-16504-01-[CrSi2]

-1.71942

-1.71918

icsd-58745-01-[Fe6Ge6Mg]

-1.71515

-1.71617

icsd-629380-01-[Al3Os2]

-1.71486

-1.71488

icsd-639879-01-[In5In4]

-1.71417

-1.71428

icsd-59586-01-[Pd5Th3]

-1.71366

-1.71291

icsd-103995-10-[Ga3Ti2]

-1.70946

-1.70934

icsd-105726-10-[Pd5Ti3]

-1.70776

-1.70762

icsd-635060-01-[Fersilicite-FeSi]

-1.69899

-1.69895

icsd-652553-01-[AlCr2-MoSi2]

-1.69692

-1.69694

icsd-58607-01-[Au2Ti]

-1.69692

-1.69695

icsd-58471-10-[CuZr2]

-1.69692

-1.69693

icsd-105636-01-[PbU]

-1.69406

-1.69388

icsd-611457-01-[NbAs]

-1.69395

-1.69383

icsd-635642-01-[Hg5Mn2]

-1.69131

-1.68995

icsd-618295-01-[MoC1-x]

-1.68791

-1.68814

icsd-16606-10-[Nb3Te4]

-1.68746

-1.68738

icsd-409859-01-[La2Sb]

-1.68174

-1.68171

icsd-59586-10-[Pd5Th3]

-1.68144

-1.68116

icsd-610464-01-[PbClF/Cu2Sb]

-1.67897

-1.67905

icsd-659829-01-[Al2Li3]

-1.67782

-1.67714

icsd-239-10-[Cu3Se2]

-1.67692

-1.67689

icsd-16606-01-[Nb3Te4]

-1.67649

-1.67699

icsd-185626-10-[Al3Ni2]

-1.67085

-1.67057

icsd-659829-10-[Al2Li3]

-1.66519

-1.66385

icsd-659856-01-[LiPt]

-1.65583

-1.65553

icsd-644708-01-[WC]

-1.65582

-1.65553

icsd-100654-01-[BiSe]

-1.65379

-1.65368

icsd-155842-01-[Co5Fe11]

-1.65152

-1.64998

icsd-16504-10-[CrSi2]

-1.65083

-1.64989

icsd-260285-10-[UCl3]

-1.65054

-1.65046

icsd-104506-10-[Ni3Sn]

-1.6505

-1.65046

icsd-55492-01-[BaPt]

-1.65045

-1.65052

icsd-168897-01-[LaI]

-1.64993

-1.64975

icsd-626692-01-[Nickeline-NiAs]

-1.64993

-1.64975

icsd-107998-01-[MoNi4]

-1.64957

-1.64953

icsd-5258-01-[FeSi2]

-1.64769

-1.64726

icsd-618702-01-[ScTe]

-1.64703

-1.64697

icsd-611618-01-[TiAs]

-1.64696

-1.64697

icsd-105948-10-[InNi2]

-1.64483

-1.64476

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

-1.64481

-1.64476

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

-1.64438

-1.6443

icsd-639037-01-[HgIn]

-1.64438

-1.6443

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

-1.64438

-1.6443

icsd-649037-10-[Ni3Ti]

-1.63911

-1.63937

icsd-420250-10-[LiPd2Tl]

-1.63744

-1.63732

icsd-105191-10-[Al3Ti]

-1.63743

-1.63732

icsd-416747-10-[Al3Zr]

-1.6355

-1.63605

icsd-640726-01-[CuSmP2]

-1.6355

-1.63605

icsd-643301-10-[Au3Cd]

-1.63549

-1.63604

icsd-239-01-[Cu3Se2]

-1.63503

-1.63513

icsd-150584-01-[Fe13Ge3]

-1.63423

-1.63343

icsd-189695-10-[CuHg2Ti]

-1.63412

-1.63432

icsd-188260-01-[Heusler-AlCu2Mn]

-1.63412

-1.63432

icsd-648748-01-[Pd4Se]

-1.63216

-1.63195

icsd-106786-10-[Hg2Pt]

-1.62818

-1.62848

icsd-30446-10-[Fe2B]

-1.62726

-1.62738

icsd-240119-01-[AlLi]

-1.62609

-1.62612

icsd-103775-01-[NaTl]

-1.62601

-1.62598

icsd-69199-10-[U3Si]

-1.62429

-1.62425

icsd-609153-10-[AlPt3]

-1.62423

-1.62412

icsd-181127-01-[Auricupride-AuCu3]

-1.62422

-1.62408

icsd-648572-10-[CuInPt2]

-1.62422

-1.62408

icsd-99787-01-[Fe3Pt]

-1.62418

-1.62408

icsd-161109-01-[CoSn]

-1.61672

-1.6164

icsd-105521-01-[Al5W]

-1.61121

-1.61142

icsd-58745-10-[Fe6Ge6Mg]

-1.60662

-1.60585

icsd-611176-10-[Fe2P]

-1.60103

-1.60257

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

-1.59882

-1.59899

icsd-638227-10-[Fluorite-CaF2]

-1.59641

-1.59641

icsd-248490-10-[Pt2Si]

-1.5964

-1.59646

icsd-169457-10-[ZrH2]

-1.59628

-1.59648

icsd-106786-01-[Hg2Pt]

-1.59234

-1.59231

icsd-42773-01-[IrGe4]

-1.59127

-1.5909

icsd-639227-01-[Si2U3]

-1.58031

-1.58014

icsd-97006-01-[InMg2]

-1.57494

-1.57504

icsd-167735-01-[Ru2B3]

-1.57477

-1.57454

icsd-424636-10-[MnGa4]

-1.56308

-1.56335

icsd-639148-10-[NiHg4]

-1.56308

-1.56335

icsd-108762-10-[Hg4Pt]

-1.56308

-1.56335

icsd-181788-01-[NaCl]

-1.54302

-1.5427

icsd-42472-01-[CoO]

-1.54301

-1.54272

icsd-635642-10-[Hg5Mn2]

-1.54032

-1.54004

icsd-5258-10-[FeSi2]

-1.52914

-1.52916

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

-1.52317

-1.52312

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

-1.51111

-1.51113

icsd-246555-10-[Co2Nd]

-1.4907

-1.49097

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

-1.49015

-1.49033

icsd-73839-01-[Ni3S2]

-1.47383

-1.47392

icsd-185626-01-[Al3Ni2]

-1.47313

-1.47338

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

-1.46954

-1.46961

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

-1.46204

-1.46197

icsd-635208-01-[CoGa3]

-1.38496

-1.38523

icsd-73839-10-[Ni3S2]

-1.38042

-1.38013

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

-1.30334

-1.30392

icsd-169457-01-[ZrH2]

-1.28148

-1.28129

icsd-248490-01-[Pt2Si]

-1.28132

-1.2811

icsd-638227-01-[Fluorite-CaF2]

-1.2813

-1.2812

icsd-108762-01-[Hg4Pt]

-1.11096

-1.1109

icsd-424636-01-[MnGa4]

-1.11096

-1.1109

icsd-639148-01-[NiHg4]

-1.11096

-1.11089

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.415

7.951

7.951

7.951

90.0

90.0

90.0

DFT

31.234

7.936

7.936

7.936

90.0

90.0

90.0

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

1

2

3

4

5

6

24.2

11.2

11.2

0.0

0.0

0.0

11.2

24.2

11.2

0.0

0.0

0.0

11.2

11.2

24.2

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.87

6.465

6.465

6.377

90.0

90.0

141.14

DFT

28.413

5.509

5.509

6.487

90.0

90.0

120.0

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

1

2

3

4

5

6

28.9

11.3

8.5

0.0

0.0

3.2

11.3

24.1

12.5

0.0

0.0

-5.1

8.5

12.5

29.9

0.0

0.0

1.6

0.0

0.0

0.0

11.4

1.6

0.0

0.0

0.0

0.0

1.6

7.4

0.0

3.2

-5.1

1.6

0.0

0.0

9.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.6

3.783

3.783

5.423

90.0

90.0

120.0

DFT

33.515

3.787

3.787

5.396

90.0

90.0

120.0

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

1

2

3

4

5

6

22.7

16.6

10.9

0.0

0.0

0.0

16.6

22.7

10.9

0.0

0.0

0.0

10.9

10.9

18.7

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

3.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

24.699

8.146

8.146

3.722

90.0

90.0

90.0

DFT

24.638

8.168

8.168

3.693

90.0

90.0

90.0

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

1

2

3

4

5

6

23.8

12.0

17.0

0.0

0.0

1.5

12.0

23.8

17.0

0.0

0.0

-1.5

17.0

17.0

27.1

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

11.0

0.0

1.5

-1.5

0.0

0.0

0.0

5.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.605

5.24

5.24

10.958

90.0

90.0

90.0

DFT

37.636

5.246

5.246

10.94

90.0

90.0

90.0

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

1

2

3

4

5

6

12.1

22.1

14.4

0.0

0.0

0.0

22.1

12.1

14.4

0.0

0.0

0.0

14.4

14.4

22.5

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

17.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.415

3.975

3.975

3.975

90.0

90.0

90.0

DFT

31.212

3.967

3.967

3.967

90.0

90.0

90.0

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

1

2

3

4

5

6

24.2

11.2

11.2

0.0

0.0

0.0

11.2

24.2

11.2

0.0

0.0

0.0

11.2

11.2

24.2

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

27.014

4.763

4.763

4.763

90.0

90.0

90.0

DFT

27.061

4.766

4.766

4.766

90.0

90.0

90.0

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

1

2

3

4

5

6

21.0

17.5

17.5

0.0

0.0

0.0

17.5

21.0

17.5

0.0

0.0

0.0

17.5

17.5

21.0

0.0

0.0

0.0

0.0

0.0

0.0

10.4

0.0

0.0

0.0

0.0

0.0

0.0

10.4

0.0

0.0

0.0

0.0

0.0

0.0

10.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.086

4.523

4.523

8.236

90.0

90.0

90.0

DFT

28.077

4.526

4.526

8.223

90.0

90.0

90.0

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

1

2

3

4

5

6

13.7

16.6

11.0

0.0

0.0

0.0

16.6

13.7

11.0

0.0

0.0

0.0

11.0

11.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

18.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.439

5.275

5.275

21.528

90.0

90.0

90.0

DFT

37.493

5.254

5.254

21.733

90.0

90.0

90.0

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

1

2

3

4

5

6

15.8

16.5

14.1

0.0

0.0

0.0

16.5

15.8

14.1

0.0

0.0

0.0

14.1

14.1

19.8

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

15.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.249

6.366

6.366

6.366

90.0

90.0

90.0

DFT

31.839

6.339

6.339

6.339

90.0

90.0

90.0

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

1

2

3

4

5

6

28.6

15.2

15.2

0.0

0.0

0.0

15.2

28.6

15.2

0.0

0.0

0.0

15.2

15.2

28.6

0.0

0.0

0.0

0.0

0.0

0.0

-0.5

0.0

0.0

0.0

0.0

0.0

0.0

-0.5

0.0

0.0

0.0

0.0

0.0

0.0

-0.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.643

9.099

9.099

3.822

90.0

90.0

90.0

DFT

31.385

9.037

9.037

3.843

90.0

90.0

90.0

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

1

2

3

4

5

6

-17.7

50.1

9.0

0.0

0.0

0.0

50.1

-17.7

9.0

0.0

0.0

0.0

9.0

9.0

27.1

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

5.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.334

7.231

7.231

5.053

90.0

90.0

127.12

DFT

26.204

6.787

6.787

5.254

90.0

90.0

120.0

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

1

2

3

4

5

6

16.0

13.9

14.5

0.0

0.0

-0.2

13.9

22.0

9.5

0.0

0.0

4.1

14.5

9.5

22.8

0.0

0.0

-3.3

0.0

0.0

0.0

5.3

-2.0

0.0

0.0

0.0

0.0

-2.0

8.3

0.0

-0.2

4.1

-3.3

0.0

0.0

3.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.618

4.138

16.382

9.458

90.0

90.0

90.0

DFT

36.0

4.107

16.574

9.519

90.0

90.0

90.0

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

1

2

3

4

5

6

22.3

16.7

16.7

0.0

0.0

0.0

16.7

25.2

13.0

0.0

0.0

0.0

16.7

13.0

25.2

0.0

0.0

0.0

0.0

0.0

0.0

6.1

0.0

0.0

0.0

0.0

0.0

0.0

14.2

0.0

0.0

0.0

0.0

0.0

0.0

14.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.105

4.933

4.933

8.903

90.0

90.0

90.0

DFT

36.159

4.933

4.933

8.916

90.0

90.0

90.0

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

1

2

3

4

5

6

13.9

16.3

7.0

0.0

0.0

0.0

16.3

13.9

7.0

0.0

0.0

0.0

7.0

7.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

20.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.18

7.598

7.598

5.949

90.0

90.0

120.0

DFT

37.366

7.506

7.506

6.127

90.0

90.0

120.0

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

1

2

3

4

5

6

20.2

18.7

11.1

0.0

0.0

0.0

18.7

20.2

11.1

0.0

0.0

0.0

11.1

11.1

26.9

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

0.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.275

7.505

7.505

12.228

90.0

90.0

120.0

DFT

37.531

7.517

7.517

12.273

90.0

90.0

120.0

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

1

2

3

4

5

6

25.6

18.0

7.2

0.0

0.0

0.0

18.0

25.6

7.2

0.0

0.0

0.0

7.2

7.2

34.5

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

3.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.23

8.153

8.153

3.823

90.0

90.0

89.02

DFT

28.091

9.075

9.075

3.544

90.0

90.0

120.0

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

1

2

3

4

5

6

25.8

10.0

13.1

0.0

0.0

2.1

10.0

25.7

13.2

0.0

0.0

2.1

13.1

13.2

21.7

0.0

0.0

-2.8

0.0

0.0

0.0

6.7

-5.1

0.0

0.0

0.0

0.0

-5.1

6.5

0.0

2.1

2.1

-2.8

0.0

0.0

8.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.856

9.697

9.697

4.026

90.0

90.0

90.0

DFT

38.015

9.747

9.747

4.002

90.0

90.0

90.0

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

1

2

3

4

5

6

28.6

10.1

14.1

0.0

0.0

6.8

10.1

28.6

14.1

0.0

0.0

-6.8

14.1

14.1

28.1

0.0

0.0

0.0

0.0

0.0

0.0

12.6

0.0

0.0

0.0

0.0

0.0

0.0

12.6

0.0

6.8

-6.8

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

27.676

6.154

6.154

10.125

90.0

90.0

120.0

DFT

27.585

6.166

6.166

10.055

90.0

90.0

120.0

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

1

2

3

4

5

6

30.7

16.8

13.8

0.0

0.0

0.0

16.8

30.7

13.8

0.0

0.0

0.0

13.8

13.8

31.9

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

7.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.229

6.409

6.409

9.165

90.0

90.0

120.0

DFT

36.111

6.387

6.387

9.198

90.0

90.0

120.0

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

1

2

3

4

5

6

24.3

15.3

4.7

0.0

0.0

0.0

15.3

24.3

4.7

0.0

0.0

0.0

4.7

4.7

35.7

0.0

0.0

0.0

0.0

0.0

0.0

-8.2

0.0

0.0

0.0

0.0

0.0

0.0

-8.3

0.0

0.0

0.0

0.0

0.0

0.0

4.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.939

8.392

8.392

8.392

90.0

90.0

90.0

DFT

37.532

8.437

8.437

8.437

90.0

90.0

90.0

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

1

2

3

4

5

6

21.1

18.9

18.9

0.0

0.0

0.0

18.9

21.1

18.9

0.0

0.0

0.0

18.9

18.9

21.1

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

12.8

0.0

0.0

0.0

0.0

0.0

0.0

12.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

35.582

5.835

5.835

7.241

90.0

90.0

120.0

DFT

35.532

5.839

5.839

7.22

90.0

90.0

120.0

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

1

2

3

4

5

6

27.9

18.0

6.8

0.0

0.0

0.0

18.0

27.9

6.8

0.0

0.0

0.0

6.8

6.8

32.2

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

5.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

37.563

5.316

5.316

5.316

90.0

90.0

90.0

DFT

37.353

5.306

5.306

5.306

90.0

90.0

90.0

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

1

2

3

4

5

6

18.7

14.8

14.8

0.0

0.0

0.0

14.8

18.7

14.8

0.0

0.0

0.0

14.8

14.8

18.7

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

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.791

3.782

3.782

10.909

90.0

90.0

120.0

DFT

33.838

3.787

3.787

10.897

90.0

90.0

120.0

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

1

2

3

4

5

6

19.9

17.7

9.7

0.0

0.0

0.0

17.7

19.9

9.7

0.0

0.0

0.0

9.7

9.7

22.7

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

7.7

0.0

0.0

0.0

0.0

0.0

0.0

1.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.326

4.654

4.654

9.723

90.0

90.0

90.0

DFT

26.252

4.61

4.61

9.88

90.0

90.0

90.0

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

1

2

3

4

5

6

12.1

20.5

14.8

0.0

0.0

0.0

20.5

12.1

14.8

0.0

0.0

0.0

14.8

14.8

22.5

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

12.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

33.831

8.974

8.974

4.201

90.0

90.0

90.0

DFT

33.672

8.969

8.969

4.185

90.0

90.0

90.0

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

1

2

3

4

5

6

29.7

12.7

15.8

0.0

0.0

0.0

12.7

29.7

15.8

0.0

0.0

0.0

15.8

15.8

22.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

11.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

36.55

6.533

6.533

11.868

90.0

90.0

120.0

DFT

42.546

7.171

7.171

11.464

90.0

90.0

120.0

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

1

2

3

4

5

6

21.8

17.0

8.5

0.0

0.0

0.0

17.0

21.8

8.5

0.0

0.0

0.0

8.5

8.5

26.6

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

2.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

28.405

5.886

5.886

8.521

90.0

90.0

120.0

DFT

28.245

5.878

5.878

8.495

90.0

90.0

120.0

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

1

2

3

4

5

6

22.0

12.2

5.8

0.0

0.0

0.0

12.2

22.0

5.8

0.0

0.0

0.0

5.8

5.8

35.6

0.0

0.0

0.0

0.0

0.0

0.0

-0.2

0.0

0.0

0.0

0.0

0.0

0.0

-0.2

0.0

0.0

0.0

0.0

0.0

0.0

4.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

32.701

8.058

8.058

8.058

90.0

90.0

90.0

DFT

32.314

8.026

8.026

8.026

90.0

90.0

90.0

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

1

2

3

4

5

6

10.8

14.8

14.8

0.0

0.0

0.0

14.8

10.8

14.8

0.0

0.0

0.0

14.8

14.8

10.8

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

2.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.182

6.745

6.745

10.633

90.0

90.0

120.0

DFT

26.589

6.818

6.818

10.568

90.0

90.0

120.0

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

1

2

3

4

5

6

28.7

17.8

10.2

0.0

0.0

0.0

17.8

28.7

10.2

0.0

0.0

0.0

10.2

10.2

30.6

0.0

0.0

0.0

0.0

0.0

0.0

4.4

0.0

0.0

0.0

0.0

0.0

0.0

4.4

0.0

0.0

0.0

0.0

0.0

0.0

5.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

26.509

4.886

4.886

17.764

90.0

90.0

90.0

DFT

26.451

4.82

4.82

18.219

90.0

90.0

90.0

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

1

2

3

4

5

6

21.8

17.5

16.4

0.0

0.0

0.0

17.5

21.8

16.4

0.0

0.0

0.0

16.4

16.4

14.3

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

7.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

31.415

3.975

3.975

3.975

90.0

90.0

90.0

DFT

31.219

3.961

3.961

3.98

90.0

90.0

90.0

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

1

2

3

4

5

6

24.2

11.2

11.2

0.0

0.0

0.0

11.2

24.2

11.2

0.0

0.0

0.0

11.2

11.2

24.2

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

25.978

7.463

7.463

7.463

90.0

90.0

90.0

DFT

26.282

7.492

7.492

7.492

90.0

90.0

90.0

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

1

2

3

4

5

6

22.0

20.5

20.5

0.0

0.0

0.0

20.5

22.0

20.5

0.0

0.0

0.0

20.5

20.5

22.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0