gtinv-725 (Li-Au-2022-06-12)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Li
0.2	-0.3303	icsd-107998-01-[MoNi4]
0.2	-0.3303	icsd-42773-01-[IrGe4]
0.25	-0.4091	icsd-188260-01-[Heusler-AlCu2Mn]
0.25	-0.4091	icsd-105191-10-[Al3Ti]
0.25	-0.4091	icsd-420250-10-[LiPd2Tl]
0.25	-0.4091	icsd-189695-10-[CuHg2Ti]
0.375	-0.5054	icsd-59586-10-[Pd5Th3]
0.5	-0.5445	icsd-102712-01-[CoU]
0.5	-0.5445	icsd-650527-01-[CsCl]
0.75	-0.3678	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.3678	icsd-609153-01-[AlPt3]
0.75	-0.3678	icsd-69199-01-[U3Si]
0.75	-0.3678	icsd-99787-10-[Fe3Pt]
0.75	-0.3678	icsd-648572-01-[CuInPt2]
1.0	0.0	Au

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

Prototype structure energy

Phonon density of states

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-181127-10-[Auricupride-AuCu3]	-3.05127	-3.05141
icsd-99787-10-[Fe3Pt]	-3.05127	-3.05141
icsd-648572-01-[CuInPt2]	-3.05127	-3.05141
icsd-609153-01-[AlPt3]	-3.05127	-3.05148
icsd-69199-01-[U3Si]	-3.05126	-3.0515
icsd-649037-01-[Ni3Ti]	-3.04549	-3.0501
icsd-640726-10-[CuSmP2]	-3.04495	-3.04905
icsd-416747-01-[Al3Zr]	-3.04495	-3.04905
icsd-643301-01-[Au3Cd]	-3.04494	-3.04905
icsd-105191-01-[Al3Ti]	-3.04413	-3.04463
icsd-420250-01-[LiPd2Tl]	-3.04413	-3.04463
icsd-107998-10-[MoNi4]	-3.04097	-3.03458
icsd-260285-01-[UCl3]	-3.04038	-3.04609
icsd-104506-01-[Ni3Sn]	-3.04	-3.04593
icsd-105521-10-[Al5W]	-3.03317	-3.03764
icsd-97006-10-[InMg2]	-3.01219	-3.01057
icsd-150584-10-[Fe13Ge3]	-3.00487	-2.99609
icsd-155842-10-[Co5Fe11]	-3.00235	-3.00153
icsd-189695-01-[CuHg2Ti]	-2.98873	-2.98473
icsd-188260-10-[Heusler-AlCu2Mn]	-2.98872	-2.98473
icsd-105948-01-[InNi2]	-2.97914	-2.97862
icsd-161133-10-[Fe2Si(HT)]	-2.97914	-2.97862
icsd-42773-10-[IrGe4]	-2.96463	-2.95639
icsd-16504-01-[CrSi2]	-2.95623	-2.95584
icsd-59586-01-[Pd5Th3]	-2.94005	-2.94003
icsd-58471-01-[CuZr2]	-2.93978	-2.94184
icsd-58607-10-[Au2Ti]	-2.93973	-2.94182
icsd-652553-10-[AlCr2-MoSi2]	-2.93972	-2.94182
icsd-58745-01-[Fe6Ge6Mg]	-2.93588	-2.9508
icsd-103995-01-[Ga3Ti2]	-2.93566	-2.93741
icsd-635642-01-[Hg5Mn2]	-2.93226	-2.93241
icsd-105726-01-[Pd5Ti3]	-2.9246	-2.92484
icsd-629380-10-[Al3Os2]	-2.91512	-2.91476
icsd-611176-01-[Fe2P]	-2.91001	-2.91513
icsd-246555-10-[Co2Nd]	-2.90822	-2.90917
icsd-659829-01-[Al2Li3]	-2.90513	-2.90131
icsd-5258-01-[FeSi2]	-2.8947	-2.89592
icsd-639879-10-[In5In4]	-2.89131	-2.89033
icsd-625334-01-[Laves(2H)-MgZn2]	-2.88889	-2.88875
icsd-648748-10-[Pd4Se]	-2.88761	-2.88582
icsd-650527-01-[CsCl]	-2.86956	-2.87036
icsd-102712-01-[CoU]	-2.86954	-2.87034
icsd-633467-01-[FeSe(tP2)]	-2.86929	-2.87015
icsd-108707-01-[HgMn]	-2.86929	-2.87016
icsd-106325-01-[BiIn]	-2.86929	-2.87005
icsd-59508-01-[AuCu]	-2.86929	-2.87012
icsd-42428-01-[Fe3Pt]	-2.86919	-2.86957
icsd-610464-10-[PbClF/Cu2Sb]	-2.86092	-2.86057
icsd-105636-01-[PbU]	-2.86066	-2.86092
icsd-611457-01-[NbAs]	-2.86066	-2.86091
icsd-106786-10-[Hg2Pt]	-2.85534	-2.85582
icsd-169457-10-[ZrH2]	-2.85371	-2.86428
icsd-69557-10-[CdI2(hP9)]	-2.85006	-2.85027
icsd-409859-10-[La2Sb]	-2.84897	-2.84919
icsd-639227-10-[Si2U3]	-2.84484	-2.8445
icsd-635060-01-[Fersilicite-FeSi]	-2.82772	-2.82759
icsd-30446-01-[Fe2B]	-2.82561	-2.82551
icsd-629406-10-[Cu4Ti3]	-2.82394	-2.81643
icsd-618295-01-[MoC1-x]	-2.81929	-2.81982
icsd-185626-10-[Al3Ni2]	-2.81295	-2.81263
icsd-655706-10-[Cu2Te(HT)]	-2.81246	-2.81255
icsd-240119-01-[AlLi]	-2.8114	-2.81184
icsd-103775-01-[NaTl]	-2.8114	-2.81184
icsd-167735-10-[Ru2B3]	-2.8087	-2.80822
icsd-638227-10-[Fluorite-CaF2]	-2.79321	-2.79222
icsd-248490-10-[Pt2Si]	-2.79305	-2.79222
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.79012	-2.79081
icsd-639879-01-[In5In4]	-2.76747	-2.76809
icsd-635208-10-[CoGa3]	-2.76206	-2.76105
icsd-639148-10-[NiHg4]	-2.75374	-2.75352
icsd-108762-10-[Hg4Pt]	-2.75374	-2.75352
icsd-424636-10-[MnGa4]	-2.75373	-2.75352
icsd-73839-10-[Ni3S2]	-2.74589	-2.74585
icsd-55492-01-[BaPt]	-2.73652	-2.73521
icsd-644708-01-[WC]	-2.734	-2.73375
icsd-659856-01-[LiPt]	-2.73398	-2.73369
icsd-659806-01-[GeTe(subcell)]	-2.73097	-2.73094
icsd-639037-01-[HgIn]	-2.73097	-2.73094
icsd-52294-01-[GeTe(supercell)]	-2.73097	-2.73094
icsd-618702-01-[ScTe]	-2.73043	-2.7302
icsd-611618-01-[TiAs]	-2.73041	-2.7302
icsd-626692-01-[Nickeline-NiAs]	-2.72932	-2.7295
icsd-168897-01-[LaI]	-2.72922	-2.72944
icsd-262070-01-[AlLi(hP8)]	-2.70481	-2.70475
icsd-16606-01-[Nb3Te4]	-2.70045	-2.70472
icsd-16606-10-[Nb3Te4]	-2.68999	-2.68802
icsd-629380-01-[Al3Os2]	-2.6881	-2.68707
icsd-100654-01-[BiSe]	-2.67988	-2.67954
icsd-239-10-[Cu3Se2]	-2.67873	-2.67858
icsd-103995-10-[Ga3Ti2]	-2.67851	-2.67769
icsd-659829-10-[Al2Li3]	-2.66488	-2.66832
icsd-639227-01-[Si2U3]	-2.65773	-2.65663
icsd-59586-10-[Pd5Th3]	-2.65032	-2.65269
icsd-629406-01-[Cu4Ti3]	-2.65005	-2.65724
icsd-105726-10-[Pd5Ti3]	-2.63167	-2.63217
icsd-185626-01-[Al3Ni2]	-2.62942	-2.63012
icsd-181788-01-[NaCl]	-2.6162	-2.61511
icsd-42472-01-[CoO]	-2.61619	-2.6156
icsd-239-01-[Cu3Se2]	-2.57989	-2.58018
icsd-16504-10-[CrSi2]	-2.54518	-2.54481
icsd-652553-01-[AlCr2-MoSi2]	-2.54188	-2.54127
icsd-58607-01-[Au2Ti]	-2.54188	-2.54127
icsd-58471-10-[CuZr2]	-2.54179	-2.54125
icsd-611176-10-[Fe2P]	-2.54002	-2.54065
icsd-161133-01-[Fe2Si(HT)]	-2.53747	-2.53974
icsd-105948-10-[InNi2]	-2.53747	-2.53974
icsd-30446-10-[Fe2B]	-2.53187	-2.53168
icsd-161109-01-[CoSn]	-2.5072	-2.50519
icsd-610464-01-[PbClF/Cu2Sb]	-2.49579	-2.49955
icsd-409859-01-[La2Sb]	-2.48934	-2.48778
icsd-155842-01-[Co5Fe11]	-2.47843	-2.47706
icsd-106786-01-[Hg2Pt]	-2.47247	-2.47318
icsd-73839-01-[Ni3S2]	-2.46796	-2.48282
icsd-5258-10-[FeSi2]	-2.44414	-2.44574
icsd-248490-01-[Pt2Si]	-2.42472	-2.42282
icsd-169457-01-[ZrH2]	-2.42467	-2.42281
icsd-638227-01-[Fluorite-CaF2]	-2.42465	-2.42291
icsd-635642-10-[Hg5Mn2]	-2.42065	-2.4123
icsd-655706-01-[Cu2Te(HT)]	-2.40457	-2.40422
icsd-625334-10-[Laves(2H)-MgZn2]	-2.38545	-2.38521
icsd-188260-01-[Heusler-AlCu2Mn]	-2.37522	-2.3739
icsd-189695-10-[CuHg2Ti]	-2.37522	-2.3739
icsd-420250-10-[LiPd2Tl]	-2.3745	-2.37378
icsd-105191-10-[Al3Ti]	-2.37249	-2.37321
icsd-104506-10-[Ni3Sn]	-2.36217	-2.35838
icsd-260285-10-[UCl3]	-2.36212	-2.35855
icsd-643301-10-[Au3Cd]	-2.35814	-2.35807
icsd-416747-10-[Al3Zr]	-2.35812	-2.35809
icsd-640726-01-[CuSmP2]	-2.35812	-2.35808
icsd-69557-01-[CdI2(hP9)]	-2.35622	-2.35642
icsd-649037-10-[Ni3Ti]	-2.35502	-2.34931
icsd-246555-01-[Co2Nd]	-2.34898	-2.34907
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.34265	-2.34252
icsd-609153-10-[AlPt3]	-2.34096	-2.34154
icsd-181127-01-[Auricupride-AuCu3]	-2.34096	-2.34137
icsd-648572-10-[CuInPt2]	-2.34096	-2.34137
icsd-99787-01-[Fe3Pt]	-2.34095	-2.34136
icsd-69199-10-[U3Si]	-2.34095	-2.34149
icsd-635208-01-[CoGa3]	-2.29087	-2.28608
icsd-107998-01-[MoNi4]	-2.22436	-2.22528
icsd-648748-01-[Pd4Se]	-2.18364	-2.18448
icsd-150584-01-[Fe13Ge3]	-2.17775	-2.1726
icsd-42773-01-[IrGe4]	-2.1599	-2.1643
icsd-105521-01-[Al5W]	-2.10686	-2.10673
icsd-424636-01-[MnGa4]	-2.08728	-2.08739
icsd-108762-01-[Hg4Pt]	-2.08728	-2.08739
icsd-639148-01-[NiHg4]	-2.08728	-2.08739
icsd-167735-01-[Ru2B3]	-2.05629	-2.05653
icsd-97006-01-[InMg2]	-1.906	-1.9086
icsd-58745-10-[Fe6Ge6Mg]	-1.69231	-1.6921

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.308	3.128	3.128	3.128	90.0	90.0	90.0
DFT	15.18	3.12	3.12	3.12	90.0	90.0	90.0

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

1	2	3	4	5	6
45.3	40.6	40.6	0.0	0.0	0.0
40.6	45.3	40.6	0.0	0.0	0.0
40.6	40.6	45.3	0.0	0.0	0.0
0.0	0.0	0.0	33.9	0.0	0.0
0.0	0.0	0.0	0.0	33.9	0.0
0.0	0.0	0.0	0.0	0.0	33.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.723	4.498	4.498	5.385	90.0	90.0	120.0
DFT	15.811	4.486	4.486	5.444	90.0	90.0	120.0

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

1	2	3	4	5	6
76.8	41.7	6.1	0.0	0.0	0.0
41.7	76.8	6.1	0.0	0.0	0.0
6.1	6.1	49.7	0.0	0.0	0.0
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	3.1	0.0
0.0	0.0	0.0	0.0	0.0	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.395	3.011	3.011	3.397	90.0	90.0	90.0
DFT	15.984	2.938	2.938	4.276	90.0	90.0	120.0

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

1	2	3	4	5	6
66.9	44.1	52.4	0.0	0.0	0.0
44.1	66.9	52.4	0.0	0.0	0.0
52.4	52.4	54.3	0.0	0.0	0.0
0.0	0.0	0.0	38.2	0.0	0.0
0.0	0.0	0.0	0.0	38.2	0.0
0.0	0.0	0.0	0.0	0.0	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.173	6.261	6.261	4.126	90.0	90.0	90.0
DFT	16.241	6.255	6.255	4.151	90.0	90.0	90.0

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

1	2	3	4	5	6
41.1	18.9	23.2	0.0	0.0	-12.3
18.9	41.1	23.2	0.0	0.0	12.3
23.2	23.2	40.1	0.0	0.0	0.0
0.0	0.0	0.0	20.7	0.0	0.0
0.0	0.0	0.0	0.0	20.7	0.0
-12.3	12.3	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.02	4.041	4.041	8.338	90.0	90.0	90.0
DFT	16.761	4.003	4.003	8.37	90.0	90.0	90.0

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

1	2	3	4	5	6
101.7	81.9	79.4	0.0	0.0	0.0
81.9	101.7	79.4	0.0	0.0	0.0
79.4	79.4	130.0	0.0	0.0	0.0
0.0	0.0	0.0	36.2	0.0	0.0
0.0	0.0	0.0	0.0	36.2	0.0
0.0	0.0	0.0	0.0	0.0	39.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.308	3.128	3.128	3.128	90.0	90.0	90.0
DFT	15.191	3.12	3.12	3.12	90.0	90.0	90.0

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

1	2	3	4	5	6
45.3	40.6	40.6	0.0	0.0	0.0
40.6	45.3	40.6	0.0	0.0	0.0
40.6	40.6	45.3	0.0	0.0	0.0
0.0	0.0	0.0	33.9	0.0	0.0
0.0	0.0	0.0	0.0	33.9	0.0
0.0	0.0	0.0	0.0	0.0	33.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.75	3.979	3.979	3.979	90.0	90.0	90.0
DFT	15.777	3.981	3.981	3.981	90.0	90.0	90.0

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

1	2	3	4	5	6
38.3	21.2	21.2	0.0	0.0	0.0
21.2	38.3	21.2	0.0	0.0	0.0
21.2	21.2	38.3	0.0	0.0	0.0
0.0	0.0	0.0	23.0	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.0
0.0	0.0	0.0	0.0	0.0	23.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.477	3.859	3.859	7.043	90.0	90.0	90.0
DFT	16.918	3.799	3.799	7.035	90.0	90.0	90.0

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

1	2	3	4	5	6
40.1	43.5	29.7	0.0	0.0	0.0
43.5	40.1	29.7	0.0	0.0	0.0
29.7	29.7	64.7	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	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.954	4.061	4.061	16.451	90.0	90.0	90.0
DFT	16.711	4.015	4.015	16.589	90.0	90.0	90.0

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

1	2	3	4	5	6
110.8	79.9	79.8	0.0	0.0	0.0
79.9	110.8	79.8	0.0	0.0	0.0
79.8	79.8	112.7	0.0	0.0	0.0
0.0	0.0	0.0	37.8	0.0	0.0
0.0	0.0	0.0	0.0	37.8	0.0
0.0	0.0	0.0	0.0	0.0	40.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.024	5.042	5.042	5.042	90.0	90.0	90.0
DFT	15.731	5.011	5.011	5.011	90.0	90.0	90.0

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

1	2	3	4	5	6
77.5	48.2	48.2	0.0	0.0	0.0
48.2	77.5	48.2	0.0	0.0	0.0
48.2	48.2	77.5	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	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.467	7.53	7.53	2.904	90.0	90.0	90.0
DFT	16.472	7.584	7.584	2.864	90.0	90.0	90.0

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

1	2	3	4	5	6
64.5	36.6	44.6	0.0	0.0	0.0
36.6	64.5	44.6	0.0	0.0	0.0
44.6	44.6	78.9	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.269	5.705	5.705	4.617	90.0	90.0	120.0
DFT	15.892	5.652	5.652	4.596	90.0	90.0	120.0

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

1	2	3	4	5	6
45.8	25.7	18.8	0.0	0.0	0.0
25.7	45.8	18.8	0.0	0.0	0.0
18.8	18.8	61.8	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	8.8	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.753	2.857	13.634	7.742	90.0	90.0	90.0
DFT	16.714	2.827	13.74	7.746	90.0	90.0	90.0

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

1	2	3	4	5	6
135.5	71.8	61.2	0.0	0.0	0.0
71.8	139.8	77.3	0.0	0.0	0.0
61.2	77.3	119.1	0.0	0.0	0.0
0.0	0.0	0.0	24.9	0.0	0.0
0.0	0.0	0.0	0.0	6.4	0.0
0.0	0.0	0.0	0.0	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.559	3.954	4.086	6.46	90.0	107.82	90.0
DFT	16.806	3.865	3.865	6.751	90.0	90.0	90.0

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

1	2	3	4	5	6
83.3	72.1	61.7	0.0	0.0	0.0
72.1	123.7	82.4	0.0	0.0	0.0
61.7	82.4	113.6	0.0	0.0	0.0
0.0	0.0	0.0	39.8	0.0	0.0
0.0	0.0	0.0	0.0	37.1	0.0
0.0	0.0	0.0	0.0	0.0	40.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.867	5.722	5.722	4.758	90.0	90.0	120.0
DFT	16.707	5.654	5.654	4.828	90.0	90.0	120.0

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

1	2	3	4	5	6
137.4	77.6	63.6	0.0	0.0	0.0
77.6	137.4	63.6	0.0	0.0	0.0
63.6	63.6	144.3	0.0	0.0	0.0
0.0	0.0	0.0	19.3	0.0	0.0
0.0	0.0	0.0	0.0	19.3	0.0
0.0	0.0	0.0	0.0	0.0	29.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.891	5.739	5.739	9.476	90.0	90.0	120.0
DFT	16.662	5.68	5.68	9.542	90.0	90.0	120.0

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

1	2	3	4	5	6
135.5	76.7	64.6	0.0	0.0	0.0
76.7	135.5	64.6	0.0	0.0	0.0
64.6	64.6	151.3	0.0	0.0	0.0
0.0	0.0	0.0	24.9	0.0	0.0
0.0	0.0	0.0	0.0	24.9	0.0
0.0	0.0	0.0	0.0	0.0	29.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.914	7.567	7.567	2.888	90.0	90.0	120.0
DFT	15.854	7.666	7.666	2.803	90.0	90.0	120.0

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

1	2	3	4	5	6
52.3	15.3	24.2	0.0	0.0	0.0
15.3	52.3	24.2	0.0	0.0	0.0
24.2	24.2	68.8	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	18.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.306	6.485	6.485	4.115	90.0	90.0	90.0
DFT	17.08	6.456	6.456	4.098	90.0	90.0	90.0

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

1	2	3	4	5	6
127.6	86.7	89.7	0.0	0.0	-9.5
86.7	127.6	89.7	0.0	0.0	9.5
89.7	89.7	115.7	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
-9.5	9.5	0.0	0.0	0.0	26.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.062	4.998	4.998	8.908	90.0	90.0	120.0
DFT	14.518	5.045	5.045	7.903	90.0	90.0	120.0

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

1	2	3	4	5	6
51.2	49.4	22.9	0.0	0.0	0.0
49.4	51.2	22.9	0.0	0.0	0.0
22.9	22.9	88.3	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	16.8	0.0
0.0	0.0	0.0	0.0	0.0	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.89	4.948	4.948	7.171	90.0	90.0	120.0
DFT	16.64	4.947	4.947	7.067	90.0	90.0	120.0

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

1	2	3	4	5	6
121.5	81.5	45.4	0.0	0.0	0.0
81.5	121.5	45.4	0.0	0.0	0.0
45.4	45.4	122.0	0.0	0.0	0.0
0.0	0.0	0.0	-27.3	0.0	0.0
0.0	0.0	0.0	0.0	-27.3	0.0
0.0	0.0	0.0	0.0	0.0	20.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.283	6.515	6.515	6.515	90.0	90.0	90.0
DFT	17.09	6.491	6.491	6.491	90.0	90.0	90.0

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

1	2	3	4	5	6
99.9	126.3	126.3	0.0	0.0	0.0
126.3	99.9	126.3	0.0	0.0	0.0
126.3	126.3	99.9	0.0	0.0	0.0
0.0	0.0	0.0	32.8	0.0	0.0
0.0	0.0	0.0	0.0	32.8	0.0
0.0	0.0	0.0	0.0	0.0	32.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.454	4.532	4.532	5.55	90.0	90.0	120.0
DFT	16.278	4.512	4.512	5.54	90.0	90.0	120.0

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

1	2	3	4	5	6
122.0	77.5	59.3	0.0	0.0	0.0
77.5	122.0	59.3	0.0	0.0	0.0
59.3	59.3	165.3	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	22.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.825	4.068	4.068	4.068	90.0	90.0	90.0
DFT	16.612	4.05	4.05	4.05	90.0	90.0	90.0

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

1	2	3	4	5	6
117.7	78.5	78.5	0.0	0.0	0.0
78.5	117.7	78.5	0.0	0.0	0.0
78.5	78.5	117.7	0.0	0.0	0.0
0.0	0.0	0.0	41.9	0.0	0.0
0.0	0.0	0.0	0.0	41.9	0.0
0.0	0.0	0.0	0.0	0.0	41.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.395	3.011	3.011	6.793	90.0	90.0	90.0
DFT	16.034	2.936	2.936	8.592	90.0	90.0	120.0

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

1	2	3	4	5	6
66.9	44.1	52.4	0.0	0.0	0.0
44.1	66.9	52.4	0.0	0.0	0.0
52.4	52.4	54.3	0.0	0.0	0.0
0.0	0.0	0.0	38.2	0.0	0.0
0.0	0.0	0.0	0.0	38.2	0.0
0.0	0.0	0.0	0.0	0.0	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.496	4.442	4.442	6.282	90.0	90.0	90.0
DFT	15.529	4.197	4.197	7.053	90.0	90.0	90.0

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

1	2	3	4	5	6
58.2	6.9	28.0	0.0	0.0	0.0
6.9	58.2	28.0	0.0	0.0	0.0
28.0	28.0	37.1	0.0	0.0	0.0
0.0	0.0	0.0	25.6	0.0	0.0
0.0	0.0	0.0	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.219	7.163	8.447	2.846	90.0	90.0	90.0
DFT	16.01	7.538	7.538	2.818	90.0	90.0	90.0

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

1	2	3	4	5	6
101.6	42.7	52.3	0.0	0.0	0.0
42.7	57.4	26.9	0.0	0.0	0.0
52.3	26.9	118.4	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.693	5.531	5.531	8.92	90.0	90.0	120.0
DFT	19.576	5.501	5.501	8.964	90.0	90.0	120.0

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

1	2	3	4	5	6
73136.6	33844.0	34273.6	34478.7	-34478.7	-34479.2
33844.0	85.3	19.5	35841.9	-35841.9	-35843.1
34273.6	19.5	66.8	34246.2	-34246.2	-34246.8
34478.7	35841.9	34246.2	-3.6	-0.5	1180.5
-34478.7	-35841.9	-34246.2	-0.5	-3.0	-1180.5
-34479.2	-35843.1	-34246.8	1180.5	-1180.5	-2341.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.492	4.788	4.788	7.021	90.0	90.0	120.0
DFT	15.418	4.791	4.791	6.981	90.0	90.0	120.0

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

1	2	3	4	5	6
73.8	26.6	15.7	0.0	0.0	0.0
26.6	73.8	15.7	0.0	0.0	0.0
15.7	15.7	80.2	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	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.745	6.447	6.447	6.447	90.0	90.0	90.0
DFT	16.44	6.407	6.407	6.407	90.0	90.0	90.0

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

1	2	3	4	5	6
54.0	73.7	73.7	0.0	0.0	0.0
73.7	54.0	73.7	0.0	0.0	0.0
73.7	73.7	54.0	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	0.0
0.0	0.0	0.0	0.0	25.3	0.0
0.0	0.0	0.0	0.0	0.0	25.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.093	5.69	5.69	9.182	90.0	90.0	120.0
DFT	15.795	5.637	5.637	9.184	90.0	90.0	120.0

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

1	2	3	4	5	6
48.1	22.8	18.6	0.0	0.0	0.0
22.8	48.1	18.6	0.0	0.0	0.0
18.6	18.6	65.1	0.0	0.0	0.0
0.0	0.0	0.0	12.1	0.0	0.0
0.0	0.0	0.0	0.0	12.1	0.0
0.0	0.0	0.0	0.0	0.0	12.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.764	4.035	4.035	15.494	90.0	90.0	90.0
DFT	15.589	4.063	4.063	15.106	90.0	90.0	90.0

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

1	2	3	4	5	6
44.8	25.0	30.5	0.0	0.0	0.0
25.0	44.8	30.5	0.0	0.0	0.0
30.5	30.5	42.8	0.0	0.0	0.0
0.0	0.0	0.0	26.2	0.0	0.0
0.0	0.0	0.0	0.0	26.2	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.395	3.011	3.011	3.397	90.0	90.0	90.0
DFT	15.261	3.008	3.008	3.374	90.0	90.0	90.0

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

1	2	3	4	5	6
66.9	44.1	52.4	0.0	0.0	0.0
44.1	66.9	52.4	0.0	0.0	0.0
52.4	52.4	54.3	0.0	0.0	0.0
0.0	0.0	0.0	38.2	0.0	0.0
0.0	0.0	0.0	0.0	38.2	0.0
0.0	0.0	0.0	0.0	0.0	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.496	6.282	6.282	6.282	90.0	90.0	90.0
DFT	15.608	6.297	6.297	6.297	90.0	90.0	90.0

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

1	2	3	4	5	6
37.1	28.0	28.0	0.0	0.0	0.0
28.0	37.1	28.0	0.0	0.0	0.0
28.0	28.0	37.1	0.0	0.0	0.0
0.0	0.0	0.0	25.6	0.0	0.0
0.0	0.0	0.0	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	25.6