gtinv-182 (Li-Ge-2022-06-12)

Energy distribution

../../../../_images/distribution636.png

Convex hull (formation energy)

../../../../_images/convex636.png

Stable structures

Convex hull (formation energy)

Composition

Formation energy (eV/atom)

Structure

0.0

0.0

Li

0.2

-0.3043

icsd-107998-01-[MoNi4]

0.25

-0.3323

icsd-188260-01-[Heusler-AlCu2Mn]

0.25

-0.3323

icsd-105191-10-[Al3Ti]

0.25

-0.3323

icsd-420250-10-[LiPd2Tl]

0.25

-0.3323

icsd-189695-10-[CuHg2Ti]

0.375

-0.3158

icsd-105726-10-[Pd5Ti3]

0.4

-0.3086

icsd-629380-01-[Al3Os2]

0.5

-0.2789

icsd-42428-01-[Fe3Pt]

0.5

-0.2789

icsd-108707-01-[HgMn]

0.5

-0.2789

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

0.5

-0.2789

icsd-59508-01-[AuCu]

0.5

-0.2789

icsd-106325-01-[BiIn]

1.0

0.0

Ge

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-sep636.png

Prototype structure energy

../../../../_images/icsd-pred636.png

Phonon density of states

../../../../_images/dos636.png

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-97006-10-[InMg2]

-3.27467

-3.27417

icsd-58745-01-[Fe6Ge6Mg]

-3.25604

-3.26376

icsd-105521-10-[Al5W]

-3.25061

-3.25124

icsd-167735-10-[Ru2B3]

-3.22694

-3.22739

icsd-107998-10-[MoNi4]

-3.22627

-3.22686

icsd-42773-10-[IrGe4]

-3.21625

-3.24631

icsd-609153-01-[AlPt3]

-3.21144

-3.21059

icsd-69199-01-[U3Si]

-3.21144

-3.21064

icsd-648572-01-[CuInPt2]

-3.21144

-3.20998

icsd-99787-10-[Fe3Pt]

-3.21144

-3.20998

icsd-181127-10-[Auricupride-AuCu3]

-3.21144

-3.20998

icsd-643301-01-[Au3Cd]

-3.20565

-3.2049

icsd-640726-10-[CuSmP2]

-3.20563

-3.20488

icsd-416747-01-[Al3Zr]

-3.20562

-3.20489

icsd-649037-01-[Ni3Ti]

-3.20194

-3.20379

icsd-105191-01-[Al3Ti]

-3.19655

-3.19648

icsd-420250-01-[LiPd2Tl]

-3.19655

-3.19648

icsd-648748-10-[Pd4Se]

-3.19566

-3.19825

icsd-150584-10-[Fe13Ge3]

-3.19405

-3.18965

icsd-260285-01-[UCl3]

-3.19074

-3.19153

icsd-104506-01-[Ni3Sn]

-3.19051

-3.19169

icsd-635642-01-[Hg5Mn2]

-3.17988

-3.18952

icsd-424636-10-[MnGa4]

-3.13491

-3.13505

icsd-108762-10-[Hg4Pt]

-3.13491

-3.13505

icsd-639148-10-[NiHg4]

-3.13491

-3.13505

icsd-155842-10-[Co5Fe11]

-3.13439

-3.13272

icsd-5258-01-[FeSi2]

-3.12813

-3.12782

icsd-189695-01-[CuHg2Ti]

-3.11506

-3.11579

icsd-188260-10-[Heusler-AlCu2Mn]

-3.11506

-3.11579

icsd-16504-01-[CrSi2]

-3.09354

-3.09368

icsd-652553-10-[AlCr2-MoSi2]

-3.08158

-3.08142

icsd-58607-10-[Au2Ti]

-3.08148

-3.08143

icsd-611176-01-[Fe2P]

-3.08094

-3.08172

icsd-239-10-[Cu3Se2]

-3.0707

-3.07073

icsd-610464-10-[PbClF/Cu2Sb]

-3.06305

-3.06947

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

-3.0606

-3.06003

icsd-59586-01-[Pd5Th3]

-3.053

-3.05621

icsd-246555-10-[Co2Nd]

-3.04501

-3.04848

icsd-635208-10-[CoGa3]

-3.03084

-3.02818

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

-3.03048

-3.02901

icsd-103995-01-[Ga3Ti2]

-3.02979

-3.02864

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

-3.02922

-3.03042

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

-3.02606

-3.02577

icsd-58471-01-[CuZr2]

-3.02451

-3.0244

icsd-409859-10-[La2Sb]

-3.00932

-3.00944

icsd-105948-01-[InNi2]

-3.00477

-3.00486

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

-3.00477

-3.00486

icsd-105726-01-[Pd5Ti3]

-3.0018

-3.00163

icsd-629380-10-[Al3Os2]

-2.99311

-2.99344

icsd-30446-01-[Fe2B]

-2.98886

-2.98877

icsd-106786-10-[Hg2Pt]

-2.98438

-2.98368

icsd-638227-10-[Fluorite-CaF2]

-2.98357

-2.98305

icsd-248490-10-[Pt2Si]

-2.98356

-2.9836

icsd-169457-10-[ZrH2]

-2.98333

-2.98356

icsd-659829-01-[Al2Li3]

-2.96121

-2.96184

icsd-629406-10-[Cu4Ti3]

-2.94937

-2.9505

icsd-185626-10-[Al3Ni2]

-2.9465

-2.94597

icsd-42428-01-[Fe3Pt]

-2.94277

-2.94225

icsd-106325-01-[BiIn]

-2.94277

-2.94265

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

-2.94276

-2.94323

icsd-108707-01-[HgMn]

-2.94276

-2.94323

icsd-59508-01-[AuCu]

-2.94276

-2.94323

icsd-639879-10-[In5In4]

-2.92499

-2.92492

icsd-102712-01-[CoU]

-2.91702

-2.92652

icsd-611457-01-[NbAs]

-2.89553

-2.89601

icsd-105636-01-[PbU]

-2.89542

-2.89603

icsd-650527-01-[CsCl]

-2.88585

-2.88494

icsd-639227-10-[Si2U3]

-2.88488

-2.88658

icsd-73839-10-[Ni3S2]

-2.86929

-2.86908

icsd-618295-01-[MoC1-x]

-2.86327

-2.86312

icsd-644708-01-[WC]

-2.85303

-2.85342

icsd-659856-01-[LiPt]

-2.85303

-2.85342

icsd-626692-01-[Nickeline-NiAs]

-2.84438

-2.8438

icsd-168897-01-[LaI]

-2.84438

-2.8438

icsd-611618-01-[TiAs]

-2.84063

-2.84003

icsd-618702-01-[ScTe]

-2.84063

-2.84002

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

-2.83619

-2.83582

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

-2.83619

-2.83582

icsd-639037-01-[HgIn]

-2.83619

-2.83582

icsd-635060-01-[Fersilicite-FeSi]

-2.82328

-2.82247

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

-2.80711

-2.80776

icsd-103775-01-[NaTl]

-2.8036

-2.80283

icsd-240119-01-[AlLi]

-2.8036

-2.80257

icsd-100654-01-[BiSe]

-2.78506

-2.78449

icsd-16606-01-[Nb3Te4]

-2.77025

-2.77708

icsd-103995-10-[Ga3Ti2]

-2.74031

-2.74102

icsd-639879-01-[In5In4]

-2.73825

-2.73874

icsd-639227-01-[Si2U3]

-2.72993

-2.72904

icsd-16606-10-[Nb3Te4]

-2.72

-2.72629

icsd-55492-01-[BaPt]

-2.7161

-2.71644

icsd-629380-01-[Al3Os2]

-2.69541

-2.6994

icsd-659829-10-[Al2Li3]

-2.69412

-2.68486

icsd-59586-10-[Pd5Th3]

-2.6938

-2.69509

icsd-185626-01-[Al3Ni2]

-2.67654

-2.67595

icsd-105726-10-[Pd5Ti3]

-2.65644

-2.65683

icsd-161109-01-[CoSn]

-2.64264

-2.64234

icsd-239-01-[Cu3Se2]

-2.63825

-2.63844

icsd-611176-10-[Fe2P]

-2.62206

-2.62495

icsd-58471-10-[CuZr2]

-2.61958

-2.6193

icsd-652553-01-[AlCr2-MoSi2]

-2.61958

-2.6193

icsd-58607-01-[Au2Ti]

-2.61958

-2.61929

icsd-629406-01-[Cu4Ti3]

-2.61649

-2.6166

icsd-30446-10-[Fe2B]

-2.57727

-2.57864

icsd-105948-10-[InNi2]

-2.56234

-2.5623

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

-2.56234

-2.5623

icsd-16504-10-[CrSi2]

-2.55072

-2.55017

icsd-106786-01-[Hg2Pt]

-2.54962

-2.54665

icsd-155842-01-[Co5Fe11]

-2.54139

-2.54686

icsd-5258-10-[FeSi2]

-2.51822

-2.51807

icsd-610464-01-[PbClF/Cu2Sb]

-2.51712

-2.5175

icsd-635642-10-[Hg5Mn2]

-2.49498

-2.4868

icsd-73839-01-[Ni3S2]

-2.47494

-2.47539

icsd-409859-01-[La2Sb]

-2.4742

-2.47447

icsd-181788-01-[NaCl]

-2.46931

-2.46894

icsd-42472-01-[CoO]

-2.46925

-2.46861

icsd-420250-10-[LiPd2Tl]

-2.46788

-2.46791

icsd-105191-10-[Al3Ti]

-2.46788

-2.46791

icsd-188260-01-[Heusler-AlCu2Mn]

-2.46782

-2.46784

icsd-189695-10-[CuHg2Ti]

-2.46782

-2.46784

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

-2.45636

-2.45815

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

-2.43092

-2.43089

icsd-260285-10-[UCl3]

-2.40449

-2.40428

icsd-104506-10-[Ni3Sn]

-2.40448

-2.40432

icsd-635208-01-[CoGa3]

-2.39779

-2.39362

icsd-643301-10-[Au3Cd]

-2.38887

-2.38773

icsd-416747-10-[Al3Zr]

-2.38874

-2.38769

icsd-640726-01-[CuSmP2]

-2.38871

-2.38768

icsd-649037-10-[Ni3Ti]

-2.37967

-2.38201

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

-2.36871

-2.36848

icsd-69199-10-[U3Si]

-2.34706

-2.34682

icsd-99787-01-[Fe3Pt]

-2.34705

-2.34688

icsd-181127-01-[Auricupride-AuCu3]

-2.34704

-2.34667

icsd-648572-10-[CuInPt2]

-2.34703

-2.34667

icsd-609153-10-[AlPt3]

-2.34703

-2.34671

icsd-246555-01-[Co2Nd]

-2.3385

-2.33877

icsd-107998-01-[MoNi4]

-2.33289

-2.33335

icsd-638227-01-[Fluorite-CaF2]

-2.309

-2.30888

icsd-169457-01-[ZrH2]

-2.30894

-2.30892

icsd-248490-01-[Pt2Si]

-2.30884

-2.30891

icsd-648748-01-[Pd4Se]

-2.29471

-2.2944

icsd-42773-01-[IrGe4]

-2.28788

-2.29619

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

-2.27238

-2.27252

icsd-150584-01-[Fe13Ge3]

-2.26184

-2.2687

icsd-639148-01-[NiHg4]

-2.22491

-2.22387

icsd-108762-01-[Hg4Pt]

-2.22491

-2.22387

icsd-424636-01-[MnGa4]

-2.2249

-2.22387

icsd-105521-01-[Al5W]

-2.17074

-2.17129

icsd-167735-01-[Ru2B3]

-2.11993

-2.11981

icsd-97006-01-[InMg2]

-1.9391

-1.93903

icsd-58745-10-[Fe6Ge6Mg]

-1.71137

-1.72469

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.759

6.318

6.318

6.318

90.0

90.0

90.0

DFT

16.364

6.397

6.397

6.397

90.0

90.0

90.0

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

1

2

3

4

5

6

66.2

26.9

26.9

0.0

0.0

0.0

26.9

66.2

26.9

0.0

0.0

0.0

26.9

26.9

66.2

0.0

0.0

0.0

0.0

0.0

0.0

20.9

0.0

0.0

0.0

0.0

0.0

0.0

20.9

0.0

0.0

0.0

0.0

0.0

0.0

20.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.345

4.422

4.422

5.436

90.0

90.0

120.0

DFT

15.786

4.476

4.476

5.459

90.0

90.0

120.0

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

1

2

3

4

5

6

92.7

18.0

3.9

0.0

0.0

0.0

18.0

92.7

3.9

0.0

0.0

0.0

3.9

3.9

92.4

0.0

0.0

0.0

0.0

0.0

0.0

13.9

0.0

0.0

0.0

0.0

0.0

0.0

13.9

0.0

0.0

0.0

0.0

0.0

0.0

37.4

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.56

2.965

2.965

4.349

90.0

90.0

120.0

DFT

16.65

2.974

2.974

4.348

90.0

90.0

120.0

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

1

2

3

4

5

6

69.7

49.7

13.4

0.0

0.0

0.0

49.7

69.7

13.4

0.0

0.0

0.0

13.4

13.4

126.4

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

10.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.898

6.124

6.124

4.239

90.0

90.0

90.0

DFT

15.937

6.065

6.065

4.333

90.0

90.0

90.0

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

1

2

3

4

5

6

57.0

32.1

24.2

0.0

0.0

-18.7

32.1

57.0

24.2

0.0

0.0

18.7

24.2

24.2

57.8

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

-18.7

18.7

0.0

0.0

0.0

30.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.894

4.072

4.072

8.632

90.0

90.0

90.0

DFT

18.024

4.107

4.107

8.549

90.0

90.0

90.0

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

1

2

3

4

5

6

80.2

60.1

56.0

0.0

0.0

0.0

60.1

80.2

56.0

0.0

0.0

0.0

56.0

56.0

111.5

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

28.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.654

3.152

3.152

3.152

90.0

90.0

90.0

DFT

15.862

3.166

3.166

3.166

90.0

90.0

90.0

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

1

2

3

4

5

6

61.0

47.5

47.5

0.0

0.0

0.0

47.5

61.0

47.5

0.0

0.0

0.0

47.5

47.5

61.0

0.0

0.0

0.0

0.0

0.0

0.0

35.8

0.0

0.0

0.0

0.0

0.0

0.0

35.8

0.0

0.0

0.0

0.0

0.0

0.0

35.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.966

3.997

3.997

3.997

90.0

90.0

90.0

DFT

16.068

4.006

4.006

4.006

90.0

90.0

90.0

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

1

2

3

4

5

6

20.9

38.5

38.5

0.0

0.0

0.0

38.5

20.9

38.5

0.0

0.0

0.0

38.5

38.5

20.9

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.043

3.428

3.428

8.193

90.0

90.0

90.0

DFT

16.099

3.424

3.424

8.238

90.0

90.0

90.0

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

1

2

3

4

5

6

17.9

70.9

34.8

0.0

0.0

0.0

70.9

11.7

27.8

0.0

0.0

0.0

34.8

27.8

94.1

0.0

0.0

0.0

0.0

0.0

0.0

26.8

0.0

0.0

0.0

0.0

0.0

0.0

26.8

0.0

0.0

0.0

0.0

0.0

0.0

33.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.93

4.13

4.13

16.82

90.0

90.0

90.0

DFT

18.09

4.113

4.113

17.108

90.0

90.0

90.0

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

1

2

3

4

5

6

76.0

49.1

52.2

0.0

0.0

0.0

49.1

76.0

52.2

0.0

0.0

0.0

52.2

52.2

92.6

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

24.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.576

5.099

5.099

5.099

90.0

90.0

90.0

DFT

16.648

5.107

5.107

5.107

90.0

90.0

90.0

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

1

2

3

4

5

6

5.8

64.6

64.6

0.0

0.0

0.0

64.6

5.8

64.6

0.0

0.0

0.0

64.6

64.6

5.8

0.0

0.0

0.0

0.0

0.0

0.0

-37.6

0.0

0.0

0.0

0.0

0.0

0.0

-37.6

0.0

0.0

0.0

0.0

0.0

0.0

-37.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.081

7.523

7.523

3.018

90.0

90.0

90.0

DFT

17.017

7.413

7.413

3.097

90.0

90.0

90.0

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

1

2

3

4

5

6

56.0

47.2

37.4

0.0

0.0

0.0

47.2

56.0

37.4

0.0

0.0

0.0

37.4

37.4

98.4

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

37.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.936

5.673

5.673

4.575

90.0

90.0

120.0

DFT

15.913

5.692

5.692

4.538

90.0

90.0

120.0

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

1

2

3

4

5

6

54.1

24.5

12.6

0.0

0.0

0.0

24.5

54.1

12.6

0.0

0.0

0.0

12.6

12.6

74.0

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

0.0

0.0

0.0

0.0

0.0

0.0

14.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.813

4.108

12.172

6.772

90.0

90.0

90.0

DFT

18.873

4.015

12.273

6.895

90.0

90.0

90.0

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

1

2

3

4

5

6

76.9

48.0

46.9

0.0

0.0

0.0

48.0

75.6

49.4

0.0

0.0

0.0

46.9

49.4

74.0

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

12.6

0.0

0.0

0.0

0.0

0.0

0.0

47190.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.858

4.254

4.254

6.585

90.0

90.0

90.0

DFT

20.526

4.515

4.515

6.042

90.0

90.0

90.0

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

1

2

3

4

5

6

54.5

39.4

45.3

0.0

0.0

0.0

39.4

54.5

45.3

0.0

0.0

0.0

45.3

45.3

70.7

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

7.0

0.0

0.0

0.0

0.0

0.0

0.0

5.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.412

5.851

5.851

4.968

90.0

90.0

120.0

DFT

18.169

5.796

5.796

4.995

90.0

90.0

120.0

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

1

2

3

4

5

6

77.1

54.7

49.3

0.0

0.0

0.0

54.7

77.1

49.3

0.0

0.0

0.0

49.3

49.3

105.6

0.0

0.0

0.0

0.0

0.0

0.0

3.9

0.0

0.0

0.0

0.0

0.0

0.0

3.9

0.0

0.0

0.0

0.0

0.0

0.0

11.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.187

5.873

5.873

9.742

90.0

90.0

120.0

DFT

18.201

5.879

5.879

9.729

90.0

90.0

120.0

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

1

2

3

4

5

6

76.1

46.2

42.9

0.0

0.0

0.0

46.2

76.1

42.9

0.0

0.0

0.0

42.9

42.9

93.6

0.0

0.0

0.0

0.0

0.0

0.0

10.9

0.0

0.0

0.0

0.0

0.0

0.0

10.9

0.0

0.0

0.0

0.0

0.0

0.0

14.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.173

7.668

7.668

2.859

90.0

90.0

120.0

DFT

15.827

7.676

7.676

2.791

90.0

90.0

120.0

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

1

2

3

4

5

6

68.2

22.6

17.8

0.0

0.0

0.0

22.6

68.2

17.8

0.0

0.0

0.0

17.8

17.8

86.8

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

22.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.408

6.72

6.72

4.076

90.0

90.0

90.0

DFT

18.388

6.73

6.73

4.06

90.0

90.0

90.0

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

1

2

3

4

5

6

82.9

65.3

67.5

0.0

0.0

-1.0

65.3

82.9

67.5

0.0

0.0

1.0

67.5

67.5

83.8

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

-1.0

1.0

0.0

0.0

0.0

1.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.736

5.107

5.107

8.89

90.0

90.0

120.0

DFT

16.186

5.121

5.121

8.552

90.0

90.0

120.0

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

1

2

3

4

5

6

50.9

37.5

26.2

0.0

0.0

0.0

37.5

50.9

26.2

0.0

0.0

0.0

26.2

26.2

105.4

0.0

0.0

0.0

0.0

0.0

0.0

21.8

0.0

0.0

0.0

0.0

0.0

0.0

21.8

0.0

0.0

0.0

0.0

0.0

0.0

6.7

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.57

4.962

4.962

7.416

90.0

90.0

120.0

DFT

17.597

4.968

4.968

7.409

90.0

90.0

120.0

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

1

2

3

4

5

6

85.5

61.0

46.7

0.0

0.0

0.0

61.0

85.5

46.7

0.0

0.0

0.0

46.7

46.7

92.3

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

12.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.473

6.661

6.661

6.661

90.0

90.0

90.0

DFT

18.476

6.662

6.662

6.662

90.0

90.0

90.0

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

1

2

3

4

5

6

50.4

75.0

75.0

0.0

0.0

0.0

75.0

50.4

75.0

0.0

0.0

0.0

75.0

75.0

50.4

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

18.961

5.541

5.541

5.742

90.0

90.0

139.82

DFT

17.655

4.65

4.65

5.656

90.0

90.0

120.0

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

1

2

3

4

5

6

43.5

24.9

19.2

0.0

0.0

6.4

24.9

70.0

19.7

0.0

0.0

0.8

19.2

19.7

38.6

0.0

0.0

-0.3

0.0

0.0

0.0

-0.1

27.3

0.0

0.0

0.0

0.0

27.3

-65.0

0.0

6.4

0.8

-0.3

0.0

0.0

17.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.944

4.156

4.156

4.156

90.0

90.0

90.0

DFT

17.986

4.159

4.159

4.159

90.0

90.0

90.0

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

1

2

3

4

5

6

75.2

41.0

41.0

0.0

0.0

0.0

41.0

75.2

41.0

0.0

0.0

0.0

41.0

41.0

75.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.558

2.958

2.958

8.74

90.0

90.0

120.0

DFT

16.654

2.964

2.964

8.754

90.0

90.0

120.0

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

1

2

3

4

5

6

75.8

57.9

13.3

0.0

0.0

0.0

57.9

75.8

13.3

0.0

0.0

0.0

13.3

13.3

115.9

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

9.0

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.17

6.238

6.238

6.238

90.0

90.0

90.0

DFT

15.176

6.239

6.239

6.239

90.0

90.0

90.0

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

1

2

3

4

5

6

47.2

23.0

23.0

0.0

0.0

0.0

23.0

47.2

23.0

0.0

0.0

0.0

23.0

23.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

42.9

0.0

0.0

0.0

0.0

0.0

0.0

42.9

0.0

0.0

0.0

0.0

0.0

0.0

42.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.914

6.54

6.54

3.955

90.0

90.0

90.0

DFT

17.019

6.585

6.585

3.925

90.0

90.0

90.0

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

1

2

3

4

5

6

64353.5

-64244.0

45.5

71282.1

0.0

0.0

-64244.0

64353.5

45.5

103426.2

0.0

0.0

45.5

45.5

85.2

54516.0

0.0

0.0

71282.1

103426.2

54516.0

19.6

0.0

0.0

0.0

0.0

0.0

0.0

20.3

0.0

0.0

0.0

0.0

0.0

0.0

2.9

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

19.468

5.81

5.81

7.992

90.0

90.0

120.0

DFT

19.682

5.766

5.766

8.203

90.0

90.0

120.0

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

1

2

3

4

5

6

84.3

57.6

47.4

0.0

0.0

0.0

57.6

84.3

47.4

0.0

0.0

0.0

47.4

47.4

82.2

0.0

0.0

0.0

0.0

0.0

0.0

14.7

0.0

0.0

0.0

0.0

0.0

0.0

14.7

0.0

0.0

0.0

0.0

0.0

0.0

13.3

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.654

4.814

4.818

7.237

97.12

75.64

119.97

DFT

15.876

4.758

4.758

7.287

90.0

90.0

120.0

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

1

2

3

4

5

6

79.5

22.5

17.3

0.0

4.8

0.0

22.5

75.6

18.6

0.0

-5.9

0.0

17.3

18.6

76.4

0.0

-3.1

0.0

0.0

0.0

0.0

12.3

0.0

2.2

4.8

-5.9

-3.1

0.0

16.7

0.0

0.0

0.0

0.0

2.2

0.0

22.1

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

17.705

6.568

6.568

6.568

90.0

90.0

90.0

DFT

17.751

6.573

6.573

6.573

90.0

90.0

90.0

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

1

2

3

4

5

6

22.9

57.9

57.9

0.0

0.0

0.0

57.9

22.9

57.9

0.0

0.0

0.0

57.9

57.9

22.9

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

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.003

5.683

5.683

9.155

90.0

90.0

120.0

DFT

15.981

5.682

5.682

9.146

90.0

90.0

120.0

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

1

2

3

4

5

6

46.4

38.8

20.2

0.0

0.0

0.0

38.8

46.4

20.2

0.0

0.0

0.0

20.2

20.2

81.1

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

3.8

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.154

4.464

4.464

12.168

90.0

90.0

90.0

DFT

15.836

3.946

3.946

16.27

90.0

90.0

90.0

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

1

2

3

4

5

6

94.5

-7.7

26.3

0.0

0.0

0.0

-7.7

94.5

26.3

0.0

0.0

0.0

26.3

26.3

69.7

0.0

0.0

0.0

0.0

0.0

0.0

37.4

0.0

0.0

0.0

0.0

0.0

0.0

37.4

0.0

0.0

0.0

0.0

0.0

0.0

5.2

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

16.073

2.793

2.793

4.122

90.0

90.0

90.0

DFT

16.02

2.782

2.782

4.139

90.0

90.0

90.0

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

1

2

3

4

5

6

99.7

-3.7

16.3

0.0

0.0

0.0

-3.7

99.7

16.3

0.0

0.0

0.0

16.3

16.3

75.1

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

0.0

0.0

0.0

0.0

27.5

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

V (A^3/atom)

a (A)

b (A)

c (A)

alpha

beta

gamma

MLP

15.17

6.238

6.238

6.238

90.0

90.0

90.0

DFT

15.268

6.251

6.251

6.251

90.0

90.0

90.0

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

1

2

3

4

5

6

47.2

23.0

23.0

0.0

0.0

0.0

23.0

47.2

23.0

0.0

0.0

0.0

23.0

23.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

42.9

0.0

0.0

0.0

0.0

0.0

0.0

42.9

0.0

0.0

0.0

0.0

0.0

0.0

42.9