gtinv-269 (Al-Sr-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	Al
0.3333	-0.2559	icsd-246555-01-[Co2Nd]
0.5	-0.2074	icsd-262070-01-[AlLi(hP8)]
1.0	0.0	Sr

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-58745-10-[Fe6Ge6Mg]	-3.27956	-3.28256
icsd-42773-01-[IrGe4]	-3.20518	-3.20936
icsd-104506-10-[Ni3Sn]	-3.1398	-3.13992
icsd-260285-10-[UCl3]	-3.13979	-3.14006
icsd-150584-01-[Fe13Ge3]	-3.10986	-3.11073
icsd-648748-01-[Pd4Se]	-3.08004	-3.08006
icsd-107998-01-[MoNi4]	-3.07997	-3.08019
icsd-246555-01-[Co2Nd]	-3.07773	-3.07778
icsd-610464-01-[PbClF/Cu2Sb]	-3.0694	-3.06945
icsd-625334-10-[Laves(2H)-MgZn2]	-3.05877	-3.05904
icsd-97006-01-[InMg2]	-3.05174	-3.05168
icsd-649037-10-[Ni3Ti]	-3.01428	-3.0136
icsd-409859-01-[La2Sb]	-3.01284	-3.01294
icsd-416747-10-[Al3Zr]	-2.97907	-2.9818
icsd-640726-01-[CuSmP2]	-2.9688	-2.96777
icsd-69199-10-[U3Si]	-2.96435	-2.96482
icsd-609153-10-[AlPt3]	-2.96432	-2.96473
icsd-181127-01-[Auricupride-AuCu3]	-2.96432	-2.96435
icsd-648572-10-[CuInPt2]	-2.96432	-2.96435
icsd-99787-01-[Fe3Pt]	-2.9643	-2.96432
icsd-105521-01-[Al5W]	-2.94859	-2.94859
icsd-643301-10-[Au3Cd]	-2.9382	-2.94043
icsd-155842-01-[Co5Fe11]	-2.93134	-2.93349
icsd-635642-10-[Hg5Mn2]	-2.89379	-2.89442
icsd-420250-10-[LiPd2Tl]	-2.88586	-2.88612
icsd-105191-10-[Al3Ti]	-2.88586	-2.88612
icsd-188260-01-[Heusler-AlCu2Mn]	-2.88059	-2.88075
icsd-189695-10-[CuHg2Ti]	-2.88059	-2.88075
icsd-58471-10-[CuZr2]	-2.8799	-2.87948
icsd-58607-01-[Au2Ti]	-2.8799	-2.87948
icsd-652553-01-[AlCr2-MoSi2]	-2.87989	-2.87948
icsd-59586-10-[Pd5Th3]	-2.87441	-2.87656
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.84079	-2.84069
icsd-103995-10-[Ga3Ti2]	-2.83133	-2.8314
icsd-167735-01-[Ru2B3]	-2.81276	-2.81227
icsd-30446-10-[Fe2B]	-2.80196	-2.80131
icsd-105726-10-[Pd5Ti3]	-2.79611	-2.79752
icsd-239-01-[Cu3Se2]	-2.78886	-2.78835
icsd-16606-10-[Nb3Te4]	-2.74688	-2.74695
icsd-629380-01-[Al3Os2]	-2.74614	-2.74546
icsd-105948-10-[InNi2]	-2.7352	-2.73486
icsd-161133-01-[Fe2Si(HT)]	-2.73514	-2.73482
icsd-106786-01-[Hg2Pt]	-2.72779	-2.7278
icsd-659829-10-[Al2Li3]	-2.68514	-2.68547
icsd-629406-01-[Cu4Ti3]	-2.67938	-2.68031
icsd-639879-01-[In5In4]	-2.64447	-2.64426
icsd-16504-10-[CrSi2]	-2.64216	-2.64343
icsd-102712-01-[CoU]	-2.60509	-2.60889
icsd-650527-01-[CsCl]	-2.60455	-2.60473
icsd-59508-01-[AuCu]	-2.60453	-2.60471
icsd-633467-01-[FeSe(tP2)]	-2.60453	-2.60471
icsd-108707-01-[HgMn]	-2.60453	-2.60471
icsd-106325-01-[BiIn]	-2.60452	-2.60449
icsd-42428-01-[Fe3Pt]	-2.6045	-2.60467
icsd-69557-01-[CdI2(hP9)]	-2.58033	-2.58055
icsd-635208-01-[CoGa3]	-2.56559	-2.5635
icsd-5258-10-[FeSi2]	-2.55657	-2.55645
icsd-611176-10-[Fe2P]	-2.52374	-2.52407
icsd-73839-01-[Ni3S2]	-2.49491	-2.49446
icsd-639879-10-[In5In4]	-2.49028	-2.48949
icsd-161109-01-[CoSn]	-2.4753	-2.47178
icsd-16606-01-[Nb3Te4]	-2.46294	-2.46686
icsd-639227-01-[Si2U3]	-2.45243	-2.45307
icsd-105636-01-[PbU]	-2.43934	-2.44011
icsd-611457-01-[NbAs]	-2.43934	-2.44011
icsd-639227-10-[Si2U3]	-2.4312	-2.43127
icsd-100654-01-[BiSe]	-2.42568	-2.42612
icsd-618295-01-[MoC1-x]	-2.42211	-2.42182
icsd-629380-10-[Al3Os2]	-2.42025	-2.41917
icsd-629406-10-[Cu4Ti3]	-2.41778	-2.41674
icsd-635060-01-[Fersilicite-FeSi]	-2.40948	-2.40957
icsd-185626-10-[Al3Ni2]	-2.37687	-2.3773
icsd-105726-01-[Pd5Ti3]	-2.37449	-2.37426
icsd-103995-01-[Ga3Ti2]	-2.36939	-2.37024
icsd-185626-01-[Al3Ni2]	-2.36617	-2.36626
icsd-655706-01-[Cu2Te(HT)]	-2.36006	-2.35998
icsd-626692-01-[Nickeline-NiAs]	-2.35077	-2.35089
icsd-168897-01-[LaI]	-2.35077	-2.35089
icsd-611618-01-[TiAs]	-2.3477	-2.34804
icsd-618702-01-[ScTe]	-2.3477	-2.34804
icsd-659806-01-[GeTe(subcell)]	-2.34524	-2.34514
icsd-639037-01-[HgIn]	-2.34524	-2.34514
icsd-52294-01-[GeTe(supercell)]	-2.34524	-2.34514
icsd-59586-01-[Pd5Th3]	-2.34024	-2.33857
icsd-240119-01-[AlLi]	-2.3373	-2.3371
icsd-103775-01-[NaTl]	-2.33722	-2.33702
icsd-262070-01-[AlLi(hP8)]	-2.3215	-2.32133
icsd-55492-01-[BaPt]	-2.3108	-2.31039
icsd-644708-01-[WC]	-2.3066	-2.30643
icsd-659856-01-[LiPt]	-2.3066	-2.30642
icsd-652553-10-[AlCr2-MoSi2]	-2.29891	-2.29839
icsd-58607-10-[Au2Ti]	-2.29889	-2.29838
icsd-58471-01-[CuZr2]	-2.29888	-2.29834
icsd-30446-01-[Fe2B]	-2.28084	-2.28119
icsd-239-10-[Cu3Se2]	-2.27741	-2.27755
icsd-611176-01-[Fe2P]	-2.26514	-2.26808
icsd-161133-10-[Fe2Si(HT)]	-2.25161	-2.24966
icsd-105948-01-[InNi2]	-2.25161	-2.24966
icsd-248490-01-[Pt2Si]	-2.21749	-2.2174
icsd-638227-01-[Fluorite-CaF2]	-2.21749	-2.21738
icsd-181788-01-[NaCl]	-2.21654	-2.21732
icsd-42472-01-[CoO]	-2.21653	-2.21722
icsd-610464-10-[PbClF/Cu2Sb]	-2.2139	-2.21372
icsd-106786-10-[Hg2Pt]	-2.21368	-2.21414
icsd-5258-01-[FeSi2]	-2.21093	-2.21129
icsd-409859-10-[La2Sb]	-2.18807	-2.1877
icsd-169457-10-[ZrH2]	-2.18672	-2.18761
icsd-248490-10-[Pt2Si]	-2.18671	-2.18762
icsd-638227-10-[Fluorite-CaF2]	-2.18671	-2.18764
icsd-659829-01-[Al2Li3]	-2.16253	-2.16169
icsd-155842-10-[Co5Fe11]	-2.13303	-2.13693
icsd-16504-01-[CrSi2]	-2.1304	-2.13061
icsd-69557-10-[CdI2(hP9)]	-2.09775	-2.09715
icsd-635208-10-[CoGa3]	-2.07862	-2.08133
icsd-635642-01-[Hg5Mn2]	-2.07273	-2.07129
icsd-104506-01-[Ni3Sn]	-2.04768	-2.0467
icsd-260285-01-[UCl3]	-2.04766	-2.04672
icsd-649037-01-[Ni3Ti]	-2.0198	-2.01841
icsd-416747-01-[Al3Zr]	-2.01673	-2.02066
icsd-640726-10-[CuSmP2]	-2.01673	-2.02066
icsd-643301-01-[Au3Cd]	-2.01672	-2.02066
icsd-107998-10-[MoNi4]	-2.01338	-2.01401
icsd-69199-01-[U3Si]	-2.00016	-2.00028
icsd-609153-01-[AlPt3]	-2.00015	-2.0003
icsd-181127-10-[Auricupride-AuCu3]	-2.00015	-2.00024
icsd-99787-10-[Fe3Pt]	-2.00015	-2.00024
icsd-648572-01-[CuInPt2]	-2.00015	-2.00024
icsd-188260-10-[Heusler-AlCu2Mn]	-1.99607	-1.99572
icsd-189695-01-[CuHg2Ti]	-1.99607	-1.99572
icsd-420250-01-[LiPd2Tl]	-1.99605	-1.99573
icsd-105191-01-[Al3Ti]	-1.99605	-1.99573
icsd-639148-01-[NiHg4]	-1.99464	-1.99414
icsd-108762-01-[Hg4Pt]	-1.99464	-1.99414
icsd-424636-01-[MnGa4]	-1.99464	-1.99414
icsd-648748-10-[Pd4Se]	-1.96321	-1.9637
icsd-42773-10-[IrGe4]	-1.92497	-1.92555
icsd-167735-10-[Ru2B3]	-1.90717	-1.90645
icsd-73839-10-[Ni3S2]	-1.89956	-1.89965
icsd-150584-10-[Fe13Ge3]	-1.85563	-1.85356
icsd-655706-10-[Cu2Te(HT)]	-1.83877	-1.83919
icsd-639148-10-[NiHg4]	-1.82679	-1.82665
icsd-108762-10-[Hg4Pt]	-1.82679	-1.82665
icsd-424636-10-[MnGa4]	-1.82679	-1.82665
icsd-105521-10-[Al5W]	-1.7877	-1.78776
icsd-97006-10-[InMg2]	-1.78111	-1.78087
icsd-625334-01-[Laves(2H)-MgZn2]	-1.7481	-1.74592
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.74206	-1.74206
icsd-246555-10-[Co2Nd]	-1.58775	-1.58798
icsd-58745-01-[Fe6Ge6Mg]	-1.47258	-1.48159

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.54	7.343	7.343	9.063	90.0	90.0	90.0
DFT	30.217	7.849	7.849	7.849	90.0	90.0	90.0

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

1	2	3	4	5	6
55.2	13.0	26.2	0.0	0.0	0.0
13.0	55.2	26.2	0.0	0.0	0.0
26.2	26.2	58.3	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.676	6.187	6.187	6.111	90.0	90.0	138.81
DFT	25.059	5.209	5.209	6.398	90.0	90.0	120.0

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

1	2	3	4	5	6
83.5	24.3	10.6	0.0	0.0	5.9
24.3	95.2	42.1	0.0	0.0	-0.7
10.6	42.1	70.5	0.0	0.0	13.8
0.0	0.0	0.0	29.5	4.8	0.0
0.0	0.0	0.0	4.8	18.4	0.0
5.9	-0.7	13.8	0.0	0.0	33.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.652	3.943	3.943	3.943	90.0	90.0	90.0
DFT	34.724	3.977	3.977	5.07	90.0	90.0	120.0

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

1	2	3	4	5	6
56.1	36.9	36.9	0.0	0.0	0.0
36.9	56.1	36.9	0.0	0.0	0.0
36.9	36.9	56.1	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	34.8	0.0
0.0	0.0	0.0	0.0	0.0	34.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.133	6.766	6.766	4.835	90.0	90.0	90.0
DFT	22.131	6.744	6.744	4.867	90.0	90.0	90.0

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

1	2	3	4	5	6
98.8	6.2	44.1	0.0	0.0	0.0
6.2	98.8	44.1	0.0	0.0	0.0
44.1	44.1	64.6	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	-7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.414	8.502	8.502	8.502	90.0	90.0	90.0
DFT	38.558	8.513	8.513	8.513	90.0	90.0	90.0

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

1	2	3	4	5	6
22.4	24.5	24.5	0.0	0.0	0.0
24.5	22.4	24.5	0.0	0.0	0.0
24.5	24.5	22.4	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.652	3.943	3.943	3.943	90.0	90.0	90.0
DFT	30.661	3.943	3.943	3.943	90.0	90.0	90.0

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

1	2	3	4	5	6
56.1	36.9	36.9	0.0	0.0	0.0
36.9	56.1	36.9	0.0	0.0	0.0
36.9	36.9	56.1	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	34.8	0.0
0.0	0.0	0.0	0.0	0.0	34.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.39	4.474	4.474	4.474	90.0	90.0	90.0
DFT	22.349	4.471	4.471	4.471	90.0	90.0	90.0

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

1	2	3	4	5	6
96.6	23.0	23.0	0.0	0.0	0.0
23.0	96.6	23.0	0.0	0.0	0.0
23.0	23.0	96.6	0.0	0.0	0.0
0.0	0.0	0.0	49.7	0.0	0.0
0.0	0.0	0.0	0.0	49.7	0.0
0.0	0.0	0.0	0.0	0.0	49.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.482	4.497	4.497	7.857	90.0	90.0	90.0
DFT	26.332	4.489	4.489	7.839	90.0	90.0	90.0

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

1	2	3	4	5	6
80.7	21.9	34.4	0.0	0.0	0.0
21.9	80.7	34.4	0.0	0.0	0.0
34.4	34.4	56.2	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	34.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.951	5.572	5.572	20.07	90.0	90.0	90.0
DFT	38.648	5.633	5.633	19.487	90.0	90.0	90.0

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

1	2	3	4	5	6
25.0	13.0	19.1	0.0	0.0	0.0
13.0	25.0	19.1	0.0	0.0	0.0
19.1	19.1	28.9	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	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.228	6.365	6.365	6.365	90.0	90.0	90.0
DFT	32.449	6.379	6.379	6.379	90.0	90.0	90.0

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

1	2	3	4	5	6
3.0	48.6	48.6	0.0	0.0	0.0
48.6	3.0	48.6	0.0	0.0	0.0
48.6	48.6	3.0	0.0	0.0	0.0
0.0	0.0	0.0	-450787.7	0.0	0.0
0.0	0.0	0.0	0.0	-450787.7	0.0
0.0	0.0	0.0	0.0	0.0	-450787.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.118	9.17	9.17	3.7	90.0	90.0	90.0
DFT	31.434	9.296	9.296	3.638	90.0	90.0	90.0

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

1	2	3	4	5	6
21.2	78.0	26.4	0.0	0.0	0.0
78.0	13.3	20.9	0.0	0.0	0.0
26.4	20.9	34.4	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	25.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.254	6.983	6.983	4.595	90.0	90.0	120.0
DFT	24.143	6.942	6.942	4.628	90.0	90.0	120.0

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

1	2	3	4	5	6
48.9	45.0	31.6	0.0	0.0	0.0
45.0	48.9	31.6	0.0	0.0	0.0
31.6	31.6	98.8	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	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.027	4.894	15.564	8.986	90.0	90.0	90.0
DFT	38.628	4.644	16.127	9.285	90.0	90.0	90.0

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

1	2	3	4	5	6
43.4	31.0	31.0	0.0	0.0	0.0
31.0	49.6	27.8	0.0	0.0	0.0
31.0	27.8	49.6	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	18.3	0.0
0.0	0.0	0.0	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.235	5.021	5.021	9.099	90.0	90.0	90.0
DFT	39.275	5.134	5.134	8.939	90.0	90.0	90.0

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

1	2	3	4	5	6
34.2	27.6	20.8	0.0	0.0	0.0
27.6	34.2	20.8	0.0	0.0	0.0
20.8	20.8	61.6	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	19.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.904	8.138	8.138	5.705	90.0	90.0	120.0
DFT	38.662	7.771	7.771	5.914	90.0	90.0	120.0

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

1	2	3	4	5	6
22.4	21.6	22.0	0.0	0.0	0.0
21.6	22.4	22.0	0.0	0.0	0.0
22.0	22.0	39.6	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	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.338	7.679	7.679	12.325	90.0	90.0	120.0
DFT	38.761	7.677	7.677	12.149	90.0	90.0	120.0

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

1	2	3	4	5	6
28.5	15.2	11.5	0.0	0.0	0.0
15.2	28.5	11.5	0.0	0.0	0.0
11.5	11.5	46.4	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	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	27.216	7.709	7.709	4.137	90.0	90.0	84.95
DFT	26.858	9.03	9.03	3.423	90.0	90.0	120.0

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

1	2	3	4	5	6
62.2	28.7	30.5	0.0	0.0	9.1
28.7	59.3	31.5	0.0	0.0	7.2
30.5	31.5	68.2	0.0	0.0	-5.5
0.0	0.0	0.0	16.7	2.5	0.0
0.0	0.0	0.0	2.5	17.1	0.0
9.1	7.2	-5.5	0.0	0.0	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.2	10.422	10.422	4.069	90.0	90.0	90.0
DFT	44.192	10.391	10.391	4.093	90.0	90.0	90.0

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

1	2	3	4	5	6
24.3	15.3	12.5	0.0	0.0	5.6
15.3	24.3	12.5	0.0	0.0	-5.6
12.5	12.5	36.6	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
5.6	-5.6	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.861	5.886	5.886	9.542	90.0	90.0	120.0
DFT	23.877	5.875	5.875	9.586	90.0	90.0	120.0

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

1	2	3	4	5	6
94.4	18.3	29.3	0.0	0.0	0.0
18.3	94.4	29.3	0.0	0.0	0.0
29.3	29.3	74.8	0.0	0.0	0.0
0.0	0.0	0.0	30.3	0.0	0.0
0.0	0.0	0.0	0.0	30.3	0.0
0.0	0.0	0.0	0.0	0.0	38.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.618	6.304	6.304	9.576	90.0	90.0	120.0
DFT	36.724	6.326	6.326	9.538	90.0	90.0	120.0

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

1	2	3	4	5	6
43.1	24.3	13.7	0.0	0.0	0.0
24.3	43.1	13.7	0.0	0.0	0.0
13.7	13.7	59.4	0.0	0.0	0.0
0.0	0.0	0.0	-0.9	0.0	0.0
0.0	0.0	0.0	0.0	-0.9	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.414	8.502	8.502	8.502	90.0	90.0	90.0
DFT	38.506	8.509	8.509	8.509	90.0	90.0	90.0

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

1	2	3	4	5	6
22.4	24.5	24.5	0.0	0.0	0.0
24.5	22.4	24.5	0.0	0.0	0.0
24.5	24.5	22.4	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.948	5.837	5.837	7.514	90.0	90.0	120.0
DFT	36.361	5.779	5.779	7.544	90.0	90.0	120.0

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

1	2	3	4	5	6
41.7	31.1	18.3	0.0	0.0	0.0
31.1	41.7	18.3	0.0	0.0	0.0
18.3	18.3	36.6	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.016	5.384	5.384	5.384	90.0	90.0	90.0
DFT	39.251	5.395	5.395	5.395	90.0	90.0	90.0

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

1	2	3	4	5	6
17.1	8.9	8.9	0.0	0.0	0.0
8.9	17.1	8.9	0.0	0.0	0.0
8.9	8.9	17.1	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	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.409	4.002	4.002	9.924	90.0	90.0	120.0
DFT	34.244	3.985	3.985	9.962	90.0	90.0	120.0

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

1	2	3	4	5	6
18.8	16.9	23.1	0.0	0.0	0.0
16.9	18.8	23.1	0.0	0.0	0.0
23.1	23.1	39.4	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.043	4.606	4.606	8.689	90.0	90.0	90.0
DFT	22.908	4.591	4.591	8.696	90.0	90.0	90.0

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

1	2	3	4	5	6
47.6	41.7	29.2	0.0	0.0	0.0
41.7	47.6	29.2	0.0	0.0	0.0
29.2	29.2	32.7	0.0	0.0	0.0
0.0	0.0	0.0	-19.5	0.0	0.0
0.0	0.0	0.0	0.0	-19.5	0.0
0.0	0.0	0.0	0.0	0.0	34.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.481	8.575	8.575	4.961	90.0	90.0	90.0
DFT	36.553	8.584	8.584	4.961	90.0	90.0	90.0

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

1	2	3	4	5	6
38.5	15.2	25.4	0.0	0.0	0.0
15.2	38.5	25.4	0.0	0.0	0.0
25.4	25.4	32.9	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 (MgZn2(C14)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.804	13.062	7.629	7.695	90.0	90.0	141.47
DFT	41.721	8.404	8.404	8.186	90.0	90.0	120.0

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

1	2	3	4	5	6
42.6	22.3	14.9	0.0	0.0	5.5
22.3	33.1	12.4	0.0	0.0	0.5
14.9	12.4	39.8	0.0	0.0	1.4
0.0	0.0	0.0	6.9	-4.6	0.0
0.0	0.0	0.0	-4.6	3.8	0.0
5.5	0.5	1.4	0.0	0.0	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.189	6.276	4.601	9.077	90.0	103.82	111.5
DFT	27.119	5.578	5.578	9.058	90.0	90.0	120.0

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

1	2	3	4	5	6
84.9	31.1	18.7	-5.3	1.0	-4.0
31.1	87.3	29.2	6.4	1.9	3.0
18.7	29.2	82.6	-5.4	-13.8	-5.6
-5.3	6.4	-5.4	27.3	-4.5	4.2
1.0	1.9	-13.8	-4.5	17.7	-3.4
-4.0	3.0	-5.6	4.2	-3.4	27.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.975	7.828	7.828	7.828	90.0	90.0	90.0
DFT	29.732	7.806	7.806	7.806	90.0	90.0	90.0

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

1	2	3	4	5	6
8.3	31.0	31.0	21043.3	0.0	0.0
31.0	8.3	31.0	12641.1	0.0	0.0
31.0	31.0	8.3	25122.7	0.0	0.0
21043.3	12641.1	25122.7	-55254.5	14719.6	21710.6
0.0	0.0	0.0	14719.6	-44468.5	0.0
0.0	0.0	0.0	21710.6	0.0	-44468.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.778	6.53	6.53	9.869	90.0	90.0	120.0
DFT	22.788	6.52	6.52	9.904	90.0	90.0	120.0

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

1	2	3	4	5	6
59.0	13.8	28.4	0.0	0.0	0.0
13.8	59.0	28.4	0.0	0.0	0.0
28.4	28.4	104.8	0.0	0.0	0.0
0.0	0.0	0.0	37.0	0.0	0.0
0.0	0.0	0.0	0.0	37.0	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.897	3.978	3.978	26.18	90.0	90.0	90.0
DFT	25.992	3.974	3.974	26.328	90.0	90.0	90.0

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

1	2	3	4	5	6
60.7	51.8	34.0	0.0	0.0	0.0
51.8	60.7	34.0	0.0	0.0	0.0
34.0	34.0	61.7	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	10.8	0.0
0.0	0.0	0.0	0.0	0.0	25.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.652	3.943	3.943	3.943	90.0	90.0	90.0
DFT	30.668	3.939	3.939	3.954	90.0	90.0	90.0

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

1	2	3	4	5	6
56.1	36.9	36.9	0.0	0.0	0.0
36.9	56.1	36.9	0.0	0.0	0.0
36.9	36.9	56.1	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	34.8	0.0
0.0	0.0	0.0	0.0	0.0	34.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.529	7.117	7.117	7.117	90.0	90.0	90.0
DFT	22.508	7.115	7.115	7.115	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	49.2	49.2	0.0	0.0	0.0
49.2	46.4	49.2	0.0	0.0	0.0
49.2	49.2	46.4	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
0.0	0.0	0.0	0.0	0.0	-3.5