gtinv-269 (Mg-Ag-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	Mg
0.25	-0.1319	icsd-104506-10-[Ni3Sn]
0.25	-0.1319	icsd-260285-10-[UCl3]
0.3333	-0.1733	icsd-161133-01-[Fe2Si(HT)]
0.3333	-0.1733	icsd-105948-10-[InNi2]
0.4	-0.206	icsd-629380-01-[Al3Os2]
0.5	-0.254	icsd-102712-01-[CoU]
0.5	-0.254	icsd-108707-01-[HgMn]
0.5	-0.254	icsd-633467-01-[FeSe(tP2)]
0.5	-0.254	icsd-59508-01-[AuCu]
0.5	-0.254	icsd-106325-01-[BiIn]
0.5	-0.254	icsd-650527-01-[CsCl]
0.5	-0.254	icsd-55492-01-[BaPt]
0.75	-0.1723	icsd-640726-10-[CuSmP2]
0.75	-0.1723	icsd-643301-01-[Au3Cd]
0.75	-0.1723	icsd-416747-01-[Al3Zr]
1.0	0.0	Ag

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-105521-10-[Al5W]	-2.46843	-2.46822
icsd-107998-10-[MoNi4]	-2.4611	-2.46133
icsd-643301-01-[Au3Cd]	-2.44506	-2.44602
icsd-640726-10-[CuSmP2]	-2.44506	-2.44601
icsd-416747-01-[Al3Zr]	-2.44506	-2.44601
icsd-105191-01-[Al3Ti]	-2.44371	-2.44343
icsd-420250-01-[LiPd2Tl]	-2.44371	-2.44343
icsd-649037-01-[Ni3Ti]	-2.44203	-2.4419
icsd-260285-01-[UCl3]	-2.44179	-2.44205
icsd-104506-01-[Ni3Sn]	-2.44178	-2.44205
icsd-97006-10-[InMg2]	-2.44024	-2.43998
icsd-181127-10-[Auricupride-AuCu3]	-2.43924	-2.43964
icsd-99787-10-[Fe3Pt]	-2.43923	-2.43964
icsd-648572-01-[CuInPt2]	-2.43923	-2.43964
icsd-69199-01-[U3Si]	-2.43923	-2.43919
icsd-609153-01-[AlPt3]	-2.43923	-2.43926
icsd-150584-10-[Fe13Ge3]	-2.43576	-2.43543
icsd-188260-10-[Heusler-AlCu2Mn]	-2.41775	-2.41763
icsd-189695-01-[CuHg2Ti]	-2.41775	-2.41763
icsd-58745-01-[Fe6Ge6Mg]	-2.38426	-2.38589
icsd-155842-10-[Co5Fe11]	-2.3829	-2.3824
icsd-58471-01-[CuZr2]	-2.37099	-2.37097
icsd-652553-10-[AlCr2-MoSi2]	-2.37097	-2.37093
icsd-58607-10-[Au2Ti]	-2.37096	-2.37092
icsd-42773-10-[IrGe4]	-2.35841	-2.35772
icsd-16504-01-[CrSi2]	-2.35799	-2.35757
icsd-161133-10-[Fe2Si(HT)]	-2.35708	-2.35691
icsd-105948-01-[InNi2]	-2.35708	-2.35691
icsd-105726-01-[Pd5Ti3]	-2.3464	-2.3467
icsd-629380-10-[Al3Os2]	-2.33068	-2.33102
icsd-103995-01-[Ga3Ti2]	-2.3258	-2.32566
icsd-611176-01-[Fe2P]	-2.30661	-2.30615
icsd-59586-01-[Pd5Th3]	-2.30525	-2.30516
icsd-639879-10-[In5In4]	-2.29146	-2.29135
icsd-635642-01-[Hg5Mn2]	-2.28147	-2.28088
icsd-625334-01-[Laves(2H)-MgZn2]	-2.28016	-2.28007
icsd-246555-10-[Co2Nd]	-2.27979	-2.27942
icsd-659829-01-[Al2Li3]	-2.27781	-2.27818
icsd-106325-01-[BiIn]	-2.27117	-2.27099
icsd-633467-01-[FeSe(tP2)]	-2.27113	-2.27129
icsd-108707-01-[HgMn]	-2.27113	-2.27129
icsd-59508-01-[AuCu]	-2.27113	-2.27129
icsd-650527-01-[CsCl]	-2.27113	-2.27131
icsd-102712-01-[CoU]	-2.27112	-2.27055
icsd-648748-10-[Pd4Se]	-2.26978	-2.26942
icsd-69557-10-[CdI2(hP9)]	-2.26734	-2.2676
icsd-409859-10-[La2Sb]	-2.26213	-2.26228
icsd-610464-10-[PbClF/Cu2Sb]	-2.26201	-2.26212
icsd-629406-10-[Cu4Ti3]	-2.25712	-2.2572
icsd-611457-01-[NbAs]	-2.23234	-2.23258
icsd-105636-01-[PbU]	-2.23234	-2.23259
icsd-618295-01-[MoC1-x]	-2.22304	-2.22302
icsd-635060-01-[Fersilicite-FeSi]	-2.21608	-2.21626
icsd-30446-01-[Fe2B]	-2.201	-2.20105
icsd-639227-10-[Si2U3]	-2.19765	-2.19738
icsd-167735-10-[Ru2B3]	-2.19486	-2.19488
icsd-5258-01-[FeSi2]	-2.1883	-2.18825
icsd-103775-01-[NaTl]	-2.16379	-2.16318
icsd-240119-01-[AlLi]	-2.16378	-2.16317
icsd-644708-01-[WC]	-2.15374	-2.1535
icsd-659856-01-[LiPt]	-2.15374	-2.1535
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.15209	-2.15162
icsd-626692-01-[Nickeline-NiAs]	-2.14472	-2.1444
icsd-168897-01-[LaI]	-2.14472	-2.1444
icsd-611618-01-[TiAs]	-2.14412	-2.14416
icsd-618702-01-[ScTe]	-2.14412	-2.14416
icsd-659806-01-[GeTe(subcell)]	-2.14395	-2.14407
icsd-639037-01-[HgIn]	-2.14395	-2.14407
icsd-52294-01-[GeTe(supercell)]	-2.14395	-2.14406
icsd-185626-10-[Al3Ni2]	-2.13986	-2.13999
icsd-635208-10-[CoGa3]	-2.13519	-2.13547
icsd-239-10-[Cu3Se2]	-2.1263	-2.12615
icsd-629380-01-[Al3Os2]	-2.12082	-2.12072
icsd-103995-10-[Ga3Ti2]	-2.12031	-2.1205
icsd-100654-01-[BiSe]	-2.11964	-2.11965
icsd-16606-10-[Nb3Te4]	-2.11685	-2.11674
icsd-629406-01-[Cu4Ti3]	-2.10846	-2.10861
icsd-655706-10-[Cu2Te(HT)]	-2.1076	-2.10752
icsd-639227-01-[Si2U3]	-2.10073	-2.10085
icsd-639879-01-[In5In4]	-2.09861	-2.09867
icsd-105726-10-[Pd5Ti3]	-2.08272	-2.08264
icsd-169457-10-[ZrH2]	-2.08029	-2.08038
icsd-248490-10-[Pt2Si]	-2.0802	-2.08035
icsd-638227-10-[Fluorite-CaF2]	-2.08019	-2.0801
icsd-262070-01-[AlLi(hP8)]	-2.07758	-2.07748
icsd-106786-10-[Hg2Pt]	-2.07502	-2.0751
icsd-73839-10-[Ni3S2]	-2.07066	-2.07135
icsd-185626-01-[Al3Ni2]	-2.0684	-2.06802
icsd-16606-01-[Nb3Te4]	-2.06336	-2.06394
icsd-55492-01-[BaPt]	-2.05793	-2.05795
icsd-59586-10-[Pd5Th3]	-2.04572	-2.04574
icsd-659829-10-[Al2Li3]	-2.0425	-2.04277
icsd-105948-10-[InNi2]	-2.01999	-2.01992
icsd-161133-01-[Fe2Si(HT)]	-2.01999	-2.01992
icsd-611176-10-[Fe2P]	-2.01945	-2.01995
icsd-58471-10-[CuZr2]	-2.01901	-2.01869
icsd-652553-01-[AlCr2-MoSi2]	-2.01901	-2.01869
icsd-58607-01-[Au2Ti]	-2.01898	-2.01867
icsd-30446-10-[Fe2B]	-2.00643	-2.00628
icsd-239-01-[Cu3Se2]	-1.98013	-1.97987
icsd-424636-10-[MnGa4]	-1.97988	-1.97988
icsd-639148-10-[NiHg4]	-1.9798	-1.97967
icsd-108762-10-[Hg4Pt]	-1.9798	-1.97967
icsd-16504-10-[CrSi2]	-1.96341	-1.96333
icsd-155842-01-[Co5Fe11]	-1.96333	-1.9632
icsd-181788-01-[NaCl]	-1.94521	-1.94524
icsd-42472-01-[CoO]	-1.94521	-1.94457
icsd-610464-01-[PbClF/Cu2Sb]	-1.94077	-1.93968
icsd-409859-01-[La2Sb]	-1.93616	-1.93625
icsd-69557-01-[CdI2(hP9)]	-1.9227	-1.92265
icsd-161109-01-[CoSn]	-1.91257	-1.91263
icsd-106786-01-[Hg2Pt]	-1.91252	-1.91208
icsd-248490-01-[Pt2Si]	-1.90181	-1.90214
icsd-638227-01-[Fluorite-CaF2]	-1.90181	-1.90226
icsd-169457-01-[ZrH2]	-1.9018	-1.90211
icsd-104506-10-[Ni3Sn]	-1.89334	-1.89355
icsd-260285-10-[UCl3]	-1.89334	-1.89322
icsd-649037-10-[Ni3Ti]	-1.88146	-1.88259
icsd-609153-10-[AlPt3]	-1.86683	-1.86725
icsd-648572-10-[CuInPt2]	-1.86683	-1.86671
icsd-181127-01-[Auricupride-AuCu3]	-1.86683	-1.86671
icsd-69199-10-[U3Si]	-1.86682	-1.86725
icsd-99787-01-[Fe3Pt]	-1.86682	-1.8667
icsd-5258-10-[FeSi2]	-1.86422	-1.86389
icsd-643301-10-[Au3Cd]	-1.86301	-1.86276
icsd-416747-10-[Al3Zr]	-1.86299	-1.86276
icsd-640726-01-[CuSmP2]	-1.86299	-1.86276
icsd-189695-10-[CuHg2Ti]	-1.86106	-1.86124
icsd-188260-01-[Heusler-AlCu2Mn]	-1.86106	-1.86124
icsd-105191-10-[Al3Ti]	-1.85756	-1.85728
icsd-420250-10-[LiPd2Tl]	-1.85756	-1.85728
icsd-635642-10-[Hg5Mn2]	-1.85305	-1.85287
icsd-635208-01-[CoGa3]	-1.83523	-1.83704
icsd-107998-01-[MoNi4]	-1.79946	-1.79912
icsd-73839-01-[Ni3S2]	-1.77404	-1.77358
icsd-167735-01-[Ru2B3]	-1.7714	-1.77147
icsd-648748-01-[Pd4Se]	-1.76133	-1.76162
icsd-150584-01-[Fe13Ge3]	-1.75838	-1.75773
icsd-105521-01-[Al5W]	-1.7421	-1.74225
icsd-42773-01-[IrGe4]	-1.73629	-1.73764
icsd-246555-01-[Co2Nd]	-1.7278	-1.72767
icsd-655706-01-[Cu2Te(HT)]	-1.72421	-1.72441
icsd-625334-10-[Laves(2H)-MgZn2]	-1.71613	-1.71614
icsd-97006-01-[InMg2]	-1.6626	-1.6625
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.65085	-1.65115
icsd-639148-01-[NiHg4]	-1.60603	-1.60589
icsd-108762-01-[Hg4Pt]	-1.60603	-1.60589
icsd-424636-01-[MnGa4]	-1.60603	-1.60589
icsd-58745-10-[Fe6Ge6Mg]	-1.44676	-1.44637

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.513	6.666	6.666	6.666	90.0	90.0	90.0
DFT	18.495	6.664	6.664	6.664	90.0	90.0	90.0

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

1	2	3	4	5	6
78.8	56.6	56.6	0.0	0.0	0.0
56.6	78.8	56.6	0.0	0.0	0.0
56.6	56.6	78.8	0.0	0.0	0.0
0.0	0.0	0.0	49.9	0.0	0.0
0.0	0.0	0.0	0.0	49.9	0.0
0.0	0.0	0.0	0.0	0.0	49.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.782	4.8	4.8	5.949	90.0	90.0	120.0
DFT	19.747	4.804	4.804	5.929	90.0	90.0	120.0

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

1	2	3	4	5	6
99.1	51.8	20.6	0.0	0.0	0.0
51.8	99.1	20.6	0.0	0.0	0.0
20.6	20.6	101.5	0.0	0.0	0.0
0.0	0.0	0.0	19.0	0.0	0.0
0.0	0.0	0.0	0.0	19.0	0.0
0.0	0.0	0.0	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.07	3.104	3.104	4.571	90.0	90.0	120.0
DFT	19.018	3.096	3.096	4.581	90.0	90.0	120.0

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

1	2	3	4	5	6
78.9	46.1	43.2	0.0	0.0	0.0
46.1	78.9	43.2	0.0	0.0	0.0
43.2	43.2	102.4	0.0	0.0	0.0
0.0	0.0	0.0	28.0	0.0	0.0
0.0	0.0	0.0	0.0	28.0	0.0
0.0	0.0	0.0	0.0	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.984	7.923	7.923	3.342	90.0	90.0	90.0
DFT	20.977	7.936	7.936	3.331	90.0	90.0	90.0

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

1	2	3	4	5	6
66.2	23.8	43.0	0.0	0.0	15.7
23.8	66.2	43.0	0.0	0.0	-15.7
43.0	43.0	61.8	0.0	0.0	0.0
0.0	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	38.9	0.0
15.7	-15.7	0.0	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.019	4.147	4.147	8.381	90.0	90.0	90.0
DFT	17.953	4.154	4.154	8.323	90.0	90.0	90.0

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

1	2	3	4	5	6
99.6	70.5	68.2	0.0	0.0	0.0
70.5	99.6	68.2	0.0	0.0	0.0
68.2	68.2	92.8	0.0	0.0	0.0
0.0	0.0	0.0	45.1	0.0	0.0
0.0	0.0	0.0	0.0	45.1	0.0
0.0	0.0	0.0	0.0	0.0	45.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.513	3.333	3.333	3.333	90.0	90.0	90.0
DFT	18.447	3.329	3.329	3.329	90.0	90.0	90.0

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

1	2	3	4	5	6
78.8	56.6	56.6	0.0	0.0	0.0
56.6	78.8	56.6	0.0	0.0	0.0
56.6	56.6	78.8	0.0	0.0	0.0
0.0	0.0	0.0	49.9	0.0	0.0
0.0	0.0	0.0	0.0	49.9	0.0
0.0	0.0	0.0	0.0	0.0	49.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.227	4.325	4.325	4.325	90.0	90.0	90.0
DFT	20.184	4.322	4.322	4.322	90.0	90.0	90.0

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

1	2	3	4	5	6
57.4	43.3	43.3	0.0	0.0	0.0
43.3	57.4	43.3	0.0	0.0	0.0
43.3	43.3	57.4	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.026	4.101	4.101	7.5	90.0	90.0	90.0
DFT	21.033	4.12	4.12	7.435	90.0	90.0	90.0

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

1	2	3	4	5	6
57.4	66.1	50.0	0.0	0.0	0.0
66.1	57.4	50.0	0.0	0.0	0.0
50.0	50.0	84.8	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	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.981	4.162	4.162	16.609	90.0	90.0	90.0
DFT	17.896	4.152	4.152	16.611	90.0	90.0	90.0

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

1	2	3	4	5	6
101.2	69.3	71.4	0.0	0.0	0.0
69.3	101.2	71.4	0.0	0.0	0.0
71.4	71.4	99.0	0.0	0.0	0.0
0.0	0.0	0.0	46.0	0.0	0.0
0.0	0.0	0.0	0.0	46.0	0.0
0.0	0.0	0.0	0.0	0.0	43.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.885	5.326	5.326	5.326	90.0	90.0	90.0
DFT	18.888	5.326	5.326	5.326	90.0	90.0	90.0

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

1	2	3	4	5	6
91.8	55.4	55.4	0.0	0.0	0.0
55.4	91.8	55.4	0.0	0.0	0.0
55.4	55.4	91.8	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	10.8	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.946	7.655	7.655	3.404	90.0	90.0	90.0
DFT	19.893	7.678	7.678	3.374	90.0	90.0	90.0

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

1	2	3	4	5	6
89.7	39.1	49.2	0.0	0.0	0.0
39.1	89.7	49.2	0.0	0.0	0.0
49.2	49.2	67.4	0.0	0.0	0.0
0.0	0.0	0.0	39.4	0.0	0.0
0.0	0.0	0.0	0.0	39.4	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.2	6.169	6.169	4.903	90.0	90.0	120.0
DFT	20.165	6.168	6.168	4.897	90.0	90.0	120.0

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

1	2	3	4	5	6
82.4	42.7	33.5	0.0	0.0	0.0
42.7	82.4	33.5	0.0	0.0	0.0
33.5	33.5	105.1	0.0	0.0	0.0
0.0	0.0	0.0	24.6	0.0	0.0
0.0	0.0	0.0	0.0	24.6	0.0
0.0	0.0	0.0	0.0	0.0	19.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.556	3.016	14.051	7.882	90.0	90.0	90.0
DFT	18.56	3.042	13.992	7.849	90.0	90.0	90.0

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

1	2	3	4	5	6
99.1	47.3	49.6	0.0	0.0	0.0
47.3	117.0	54.6	0.0	0.0	0.0
49.6	54.6	111.2	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	-21.7	0.0
0.0	0.0	0.0	0.0	0.0	16.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.613	4.056	4.056	7.154	90.0	90.0	90.0
DFT	19.532	4.05	4.05	7.144	90.0	90.0	90.0

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

1	2	3	4	5	6
64.1	63.9	41.7	0.0	0.0	0.0
63.9	64.1	41.7	0.0	0.0	0.0
41.7	41.7	87.0	0.0	0.0	0.0
0.0	0.0	0.0	-41.6	0.0	0.0
0.0	0.0	0.0	0.0	-41.6	0.0
0.0	0.0	0.0	0.0	0.0	38.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.984	5.875	5.875	4.813	90.0	90.0	120.0
DFT	17.947	5.869	5.869	4.814	90.0	90.0	120.0

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

1	2	3	4	5	6
119.8	71.4	52.2	0.0	0.0	0.0
71.4	119.8	52.2	0.0	0.0	0.0
52.2	52.2	138.5	0.0	0.0	0.0
0.0	0.0	0.0	18.9	0.0	0.0
0.0	0.0	0.0	0.0	18.9	0.0
0.0	0.0	0.0	0.0	0.0	24.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.968	5.878	5.878	9.608	90.0	90.0	120.0
DFT	17.953	5.876	5.876	9.608	90.0	90.0	120.0

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

1	2	3	4	5	6
120.0	68.3	50.6	0.0	0.0	0.0
68.3	120.0	50.6	0.0	0.0	0.0
50.6	50.6	136.5	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	25.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.913	8.043	8.043	3.199	90.0	90.0	120.0
DFT	19.965	8.037	8.037	3.212	90.0	90.0	120.0

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

1	2	3	4	5	6
98.0	43.6	37.9	0.0	0.0	0.0
43.6	98.0	37.9	0.0	0.0	0.0
37.9	37.9	69.4	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	27.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.987	6.584	6.584	4.149	90.0	90.0	90.0
DFT	17.906	6.575	6.575	4.142	90.0	90.0	90.0

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

1	2	3	4	5	6
109.6	63.7	70.5	0.0	0.0	-12.4
63.7	109.6	70.5	0.0	0.0	12.4
70.5	70.5	100.5	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
-12.4	12.4	0.0	0.0	0.0	31.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.599	5.332	5.332	9.552	90.0	90.0	120.0
DFT	21.099	5.639	5.639	9.193	90.0	90.0	120.0

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

1	2	3	4	5	6
87.4	42.6	35.5	0.0	0.0	0.0
42.6	87.4	35.5	0.0	0.0	0.0
35.5	35.5	118.0	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	22.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.384	5.073	5.073	7.422	90.0	90.0	120.0
DFT	18.326	5.07	5.07	7.41	90.0	90.0	120.0

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

1	2	3	4	5	6
127.8	64.3	38.3	0.0	0.0	0.0
64.3	127.8	38.3	0.0	0.0	0.0
38.3	38.3	134.7	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	31.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.076	6.613	6.613	6.613	90.0	90.0	90.0
DFT	18.056	6.611	6.611	6.611	90.0	90.0	90.0

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

1	2	3	4	5	6
74.7	80.9	80.9	0.0	0.0	0.0
80.9	74.7	80.9	0.0	0.0	0.0
80.9	80.9	74.7	0.0	0.0	0.0
0.0	0.0	0.0	49.1	0.0	0.0
0.0	0.0	0.0	0.0	49.1	0.0
0.0	0.0	0.0	0.0	0.0	49.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.219	4.695	4.695	5.726	90.0	90.0	120.0
DFT	18.205	4.694	4.694	5.725	90.0	90.0	120.0

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

1	2	3	4	5	6
113.9	61.2	37.4	0.0	0.0	0.0
61.2	113.9	37.4	0.0	0.0	0.0
37.4	37.4	145.8	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	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.003	4.16	4.16	4.16	90.0	90.0	90.0
DFT	17.947	4.156	4.156	4.156	90.0	90.0	90.0

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

1	2	3	4	5	6
98.2	68.8	68.8	0.0	0.0	0.0
68.8	98.2	68.8	0.0	0.0	0.0
68.8	68.8	98.2	0.0	0.0	0.0
0.0	0.0	0.0	44.3	0.0	0.0
0.0	0.0	0.0	0.0	44.3	0.0
0.0	0.0	0.0	0.0	0.0	44.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.99	3.073	3.073	9.286	90.0	90.0	120.0
DFT	18.946	3.064	3.064	9.321	90.0	90.0	120.0

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

1	2	3	4	5	6
73.2	58.9	39.5	0.0	0.0	0.0
58.9	73.2	39.5	0.0	0.0	0.0
39.5	39.5	117.7	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	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.283	4.355	4.355	8.557	90.0	90.0	90.0
DFT	20.225	4.33	4.33	8.631	90.0	90.0	90.0

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

1	2	3	4	5	6
53.9	46.6	45.4	0.0	0.0	0.0
46.6	53.9	45.4	0.0	0.0	0.0
45.4	45.4	55.0	0.0	0.0	0.0
0.0	0.0	0.0	31.1	0.0	0.0
0.0	0.0	0.0	0.0	31.1	0.0
0.0	0.0	0.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.073	7.769	7.769	3.16	90.0	90.0	90.0
DFT	19.033	7.75	7.75	3.169	90.0	90.0	90.0

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

1	2	3	4	5	6
-234.3	75111.4	50.8	0.0	0.0	0.0
75111.4	149591.8	18026.5	0.0	0.0	5.8
50.8	18026.5	81.3	0.0	0.0	0.0
0.0	0.0	0.0	31.6	0.0	0.0
0.0	0.0	0.0	0.0	31.6	0.0
0.0	5.8	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.233	5.162	5.162	9.481	90.0	90.0	120.0
DFT	19.709	5.548	5.548	8.871	90.0	90.0	120.0

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

1	2	3	4	5	6
108.0	71.8	47.4	0.0	0.0	0.0
71.8	108.0	47.4	0.0	0.0	0.0
47.4	47.4	131.2	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.818	5.203	5.203	7.609	90.0	90.0	120.0
DFT	19.809	5.189	5.189	7.645	90.0	90.0	120.0

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

1	2	3	4	5	6
91.8	49.2	33.0	0.0	0.0	0.0
49.2	91.8	33.0	0.0	0.0	0.0
33.0	33.0	100.9	0.0	0.0	0.0
0.0	0.0	0.0	-21.6	0.0	0.0
0.0	0.0	0.0	0.0	-21.6	0.0
0.0	0.0	0.0	0.0	0.0	21.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.726	6.691	6.691	6.691	90.0	90.0	90.0
DFT	18.651	6.682	6.682	6.682	90.0	90.0	90.0

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

1	2	3	4	5	6
64.0	64.1	64.1	0.0	0.0	0.0
64.1	64.0	64.1	0.0	0.0	0.0
64.1	64.1	64.0	0.0	0.0	0.0
0.0	0.0	0.0	50.5	0.0	0.0
0.0	0.0	0.0	0.0	50.5	0.0
0.0	0.0	0.0	0.0	0.0	50.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.18	6.147	6.147	9.867	90.0	90.0	120.0
DFT	20.191	6.151	6.151	9.859	90.0	90.0	120.0

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

1	2	3	4	5	6
79.2	42.0	30.5	0.0	0.0	0.0
42.0	79.2	30.5	0.0	0.0	0.0
30.5	30.5	99.5	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	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.219	4.327	4.327	17.281	90.0	90.0	90.0
DFT	20.203	4.3	4.3	17.48	90.0	90.0	90.0

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

1	2	3	4	5	6
56.8	44.5	43.0	0.0	0.0	0.0
44.5	56.8	43.0	0.0	0.0	0.0
43.0	43.0	57.1	0.0	0.0	0.0
0.0	0.0	0.0	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	31.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.513	3.333	3.333	3.333	90.0	90.0	90.0
DFT	18.483	3.338	3.338	3.317	90.0	90.0	90.0

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

1	2	3	4	5	6
78.8	56.6	56.6	0.0	0.0	0.0
56.6	78.8	56.6	0.0	0.0	0.0
56.6	56.6	78.8	0.0	0.0	0.0
0.0	0.0	0.0	49.9	0.0	0.0
0.0	0.0	0.0	0.0	49.9	0.0
0.0	0.0	0.0	0.0	0.0	49.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.032	6.844	6.844	6.844	90.0	90.0	90.0
DFT	19.981	6.838	6.838	6.838	90.0	90.0	90.0

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

1	2	3	4	5	6
52.3	45.6	45.6	0.0	0.0	0.0
45.6	52.3	45.6	0.0	0.0	0.0
45.6	45.6	52.3	0.0	0.0	0.0
0.0	0.0	0.0	44.9	0.0	0.0
0.0	0.0	0.0	0.0	44.9	0.0
0.0	0.0	0.0	0.0	0.0	44.9