gtinv-633 (Li-Al-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
0.1667	-0.0924	icsd-105521-01-[Al5W]
0.4	-0.1868	icsd-659829-10-[Al2Li3]
0.4	-0.1868	icsd-73839-01-[Ni3S2]
0.4444	-0.1919	icsd-639879-01-[In5In4]
0.5	-0.1827	icsd-103775-01-[NaTl]
0.5	-0.1827	icsd-240119-01-[AlLi]
0.5	-0.1827	icsd-105636-01-[PbU]
0.5	-0.1827	icsd-611457-01-[NbAs]
0.75	-0.0977	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.0977	icsd-609153-01-[AlPt3]
0.75	-0.0977	icsd-69199-01-[U3Si]
0.75	-0.0977	icsd-99787-10-[Fe3Pt]
0.75	-0.0977	icsd-648572-01-[CuInPt2]
1.0	0.0	Al

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-58745-01-[Fe6Ge6Mg]	-3.22128	-3.21747
icsd-97006-10-[InMg2]	-3.19636	-3.19803
icsd-105521-10-[Al5W]	-3.1559	-3.15605
icsd-107998-10-[MoNi4]	-3.12049	-3.12122
icsd-181127-10-[Auricupride-AuCu3]	-3.07004	-3.0705
icsd-99787-10-[Fe3Pt]	-3.07004	-3.0705
icsd-648572-01-[CuInPt2]	-3.07004	-3.0705
icsd-69199-01-[U3Si]	-3.07003	-3.07039
icsd-609153-01-[AlPt3]	-3.07003	-3.07039
icsd-150584-10-[Fe13Ge3]	-3.0602	-3.06009
icsd-640726-10-[CuSmP2]	-3.05936	-3.06106
icsd-643301-01-[Au3Cd]	-3.05936	-3.06106
icsd-416747-01-[Al3Zr]	-3.05936	-3.06106
icsd-649037-01-[Ni3Ti]	-3.05845	-3.06276
icsd-420250-01-[LiPd2Tl]	-3.05624	-3.05658
icsd-105191-01-[Al3Ti]	-3.05624	-3.05658
icsd-260285-01-[UCl3]	-3.04452	-3.04594
icsd-104506-01-[Ni3Sn]	-3.04448	-3.04581
icsd-42773-10-[IrGe4]	-2.99788	-3.00432
icsd-188260-10-[Heusler-AlCu2Mn]	-2.97503	-2.97022
icsd-189695-01-[CuHg2Ti]	-2.97499	-2.97022
icsd-155842-10-[Co5Fe11]	-2.95828	-2.96195
icsd-648748-10-[Pd4Se]	-2.95127	-2.95018
icsd-167735-10-[Ru2B3]	-2.94179	-2.94272
icsd-58471-01-[CuZr2]	-2.91482	-2.91537
icsd-652553-10-[AlCr2-MoSi2]	-2.9148	-2.91538
icsd-58607-10-[Au2Ti]	-2.91475	-2.91537
icsd-635642-01-[Hg5Mn2]	-2.89458	-2.89382
icsd-611176-01-[Fe2P]	-2.88659	-2.87967
icsd-625334-01-[Laves(2H)-MgZn2]	-2.87835	-2.87829
icsd-69557-10-[CdI2(hP9)]	-2.86937	-2.86955
icsd-16504-01-[CrSi2]	-2.86075	-2.86092
icsd-246555-10-[Co2Nd]	-2.85503	-2.85458
icsd-105726-01-[Pd5Ti3]	-2.8419	-2.8429
icsd-105948-01-[InNi2]	-2.83707	-2.83776
icsd-161133-10-[Fe2Si(HT)]	-2.83707	-2.83776
icsd-610464-10-[PbClF/Cu2Sb]	-2.82603	-2.82767
icsd-409859-10-[La2Sb]	-2.82126	-2.82202
icsd-103995-01-[Ga3Ti2]	-2.81388	-2.81423
icsd-635208-10-[CoGa3]	-2.81113	-2.81059
icsd-629380-10-[Al3Os2]	-2.79877	-2.79919
icsd-5258-01-[FeSi2]	-2.79836	-2.79826
icsd-659829-01-[Al2Li3]	-2.78171	-2.76922
icsd-59586-01-[Pd5Th3]	-2.78049	-2.78037
icsd-424636-10-[MnGa4]	-2.75761	-2.75783
icsd-108762-10-[Hg4Pt]	-2.75761	-2.75783
icsd-639148-10-[NiHg4]	-2.75761	-2.75783
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.75747	-2.75574
icsd-30446-01-[Fe2B]	-2.74257	-2.74238
icsd-629406-10-[Cu4Ti3]	-2.74072	-2.7406
icsd-239-10-[Cu3Se2]	-2.72217	-2.72217
icsd-611457-01-[NbAs]	-2.69989	-2.70028
icsd-105636-01-[PbU]	-2.69988	-2.70028
icsd-103775-01-[NaTl]	-2.69987	-2.7003
icsd-240119-01-[AlLi]	-2.69987	-2.70029
icsd-639879-10-[In5In4]	-2.69048	-2.69041
icsd-655706-10-[Cu2Te(HT)]	-2.67395	-2.67316
icsd-106786-10-[Hg2Pt]	-2.66043	-2.66056
icsd-185626-10-[Al3Ni2]	-2.64184	-2.64195
icsd-108707-01-[HgMn]	-2.63459	-2.63382
icsd-633467-01-[FeSe(tP2)]	-2.63459	-2.63381
icsd-59508-01-[AuCu]	-2.63458	-2.63382
icsd-106325-01-[BiIn]	-2.63458	-2.63438
icsd-42428-01-[Fe3Pt]	-2.63458	-2.63403
icsd-169457-10-[ZrH2]	-2.62862	-2.62869
icsd-248490-10-[Pt2Si]	-2.62861	-2.62862
icsd-638227-10-[Fluorite-CaF2]	-2.62859	-2.6285
icsd-102712-01-[CoU]	-2.61978	-2.61699
icsd-650527-01-[CsCl]	-2.61884	-2.61701
icsd-644708-01-[WC]	-2.61642	-2.61609
icsd-659856-01-[LiPt]	-2.61642	-2.61609
icsd-262070-01-[AlLi(hP8)]	-2.61501	-2.6156
icsd-639227-10-[Si2U3]	-2.61396	-2.61366
icsd-168897-01-[LaI]	-2.60925	-2.60929
icsd-626692-01-[Nickeline-NiAs]	-2.60925	-2.60929
icsd-639879-01-[In5In4]	-2.60788	-2.60825
icsd-55492-01-[BaPt]	-2.60239	-2.6024
icsd-611618-01-[TiAs]	-2.60091	-2.60067
icsd-618702-01-[ScTe]	-2.60088	-2.60069
icsd-618295-01-[MoC1-x]	-2.59805	-2.59815
icsd-659806-01-[GeTe(subcell)]	-2.5925	-2.59266
icsd-639037-01-[HgIn]	-2.5925	-2.59266
icsd-52294-01-[GeTe(supercell)]	-2.5925	-2.59266
icsd-100654-01-[BiSe]	-2.58083	-2.58081
icsd-635060-01-[Fersilicite-FeSi]	-2.56192	-2.5629
icsd-73839-10-[Ni3S2]	-2.53152	-2.52697
icsd-16606-10-[Nb3Te4]	-2.52081	-2.53459
icsd-659829-10-[Al2Li3]	-2.51927	-2.52438
icsd-16606-01-[Nb3Te4]	-2.49639	-2.49638
icsd-629406-01-[Cu4Ti3]	-2.48775	-2.48734
icsd-629380-01-[Al3Os2]	-2.45935	-2.45966
icsd-103995-10-[Ga3Ti2]	-2.4407	-2.44072
icsd-105726-10-[Pd5Ti3]	-2.41247	-2.4128
icsd-639227-01-[Si2U3]	-2.41077	-2.41073
icsd-185626-01-[Al3Ni2]	-2.37895	-2.38453
icsd-239-01-[Cu3Se2]	-2.3783	-2.37827
icsd-59586-10-[Pd5Th3]	-2.3683	-2.3698
icsd-58607-01-[Au2Ti]	-2.33684	-2.3365
icsd-652553-01-[AlCr2-MoSi2]	-2.33681	-2.33648
icsd-58471-10-[CuZr2]	-2.33681	-2.33648
icsd-611176-10-[Fe2P]	-2.31261	-2.30828
icsd-161109-01-[CoSn]	-2.3034	-2.30247
icsd-5258-10-[FeSi2]	-2.28596	-2.28579
icsd-155842-01-[Co5Fe11]	-2.27226	-2.27158
icsd-69557-01-[CdI2(hP9)]	-2.26104	-2.26089
icsd-16504-10-[CrSi2]	-2.26012	-2.26033
icsd-30446-10-[Fe2B]	-2.25446	-2.25535
icsd-105948-10-[InNi2]	-2.24591	-2.24625
icsd-161133-01-[Fe2Si(HT)]	-2.24591	-2.24625
icsd-625334-10-[Laves(2H)-MgZn2]	-2.24369	-2.24402
icsd-635642-10-[Hg5Mn2]	-2.21962	-2.21988
icsd-246555-01-[Co2Nd]	-2.1775	-2.17717
icsd-655706-01-[Cu2Te(HT)]	-2.17562	-2.17551
icsd-416747-10-[Al3Zr]	-2.17446	-2.17268
icsd-640726-01-[CuSmP2]	-2.1744	-2.17268
icsd-643301-10-[Au3Cd]	-2.1744	-2.17267
icsd-106786-01-[Hg2Pt]	-2.16515	-2.16598
icsd-610464-01-[PbClF/Cu2Sb]	-2.15871	-2.15917
icsd-189695-10-[CuHg2Ti]	-2.15699	-2.14888
icsd-188260-01-[Heusler-AlCu2Mn]	-2.15699	-2.14887
icsd-409859-01-[La2Sb]	-2.15677	-2.15678
icsd-181788-01-[NaCl]	-2.15674	-2.15715
icsd-42472-01-[CoO]	-2.15674	-2.15731
icsd-105191-10-[Al3Ti]	-2.14237	-2.14237
icsd-420250-10-[LiPd2Tl]	-2.14235	-2.14237
icsd-260285-10-[UCl3]	-2.12177	-2.12132
icsd-104506-10-[Ni3Sn]	-2.12177	-2.12125
icsd-649037-10-[Ni3Ti]	-2.11604	-2.11782
icsd-99787-01-[Fe3Pt]	-2.10552	-2.10674
icsd-609153-10-[AlPt3]	-2.10552	-2.10671
icsd-181127-01-[Auricupride-AuCu3]	-2.10552	-2.10674
icsd-648572-10-[CuInPt2]	-2.10552	-2.10674
icsd-73839-01-[Ni3S2]	-2.10549	-2.10902
icsd-69199-10-[U3Si]	-2.10543	-2.10662
icsd-107998-01-[MoNi4]	-2.05477	-2.0543
icsd-635208-01-[CoGa3]	-2.05056	-2.05128
icsd-150584-01-[Fe13Ge3]	-2.01158	-2.01337
icsd-42773-01-[IrGe4]	-2.00365	-1.99694
icsd-167735-01-[Ru2B3]	-2.00314	-2.00302
icsd-648748-01-[Pd4Se]	-1.99184	-1.99067
icsd-105521-01-[Al5W]	-1.98603	-1.98615
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.93125	-1.93126
icsd-169457-01-[ZrH2]	-1.92026	-1.92105
icsd-248490-01-[Pt2Si]	-1.92023	-1.92102
icsd-638227-01-[Fluorite-CaF2]	-1.92023	-1.92098
icsd-97006-01-[InMg2]	-1.83156	-1.83036
icsd-424636-01-[MnGa4]	-1.7814	-1.78118
icsd-108762-01-[Hg4Pt]	-1.7814	-1.78118
icsd-639148-01-[NiHg4]	-1.7814	-1.78118
icsd-58745-10-[Fe6Ge6Mg]	-1.68494	-1.67854

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.211	5.682	6.776	6.776	83.88	90.0	90.0
DFT	15.766	6.319	6.319	6.319	90.0	90.0	90.0

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

1	2	3	4	5	6
120.8	29.1	28.3	3.6	0.0	0.0
29.1	117.3	18.1	1.4	0.0	0.0
28.3	18.1	116.3	3.6	0.0	0.0
3.6	1.4	3.6	39.5	0.0	0.0
0.0	0.0	0.0	0.0	24.4	-1.0
0.0	0.0	0.0	0.0	-1.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.892	4.621	4.621	5.481	90.0	90.0	120.0
DFT	16.754	4.614	4.614	5.453	90.0	90.0	120.0

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

1	2	3	4	5	6
75.8	16.4	-5.4	0.0	0.0	0.0
16.4	75.8	-5.4	0.0	0.0	0.0
-5.4	-5.4	95.5	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	8.2	0.0
0.0	0.0	0.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.317	2.856	2.856	4.621	90.0	90.0	120.0
DFT	16.264	2.852	2.852	4.619	90.0	90.0	120.0

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

1	2	3	4	5	6
79.5	53.5	17.1	0.0	0.0	0.0
53.5	79.5	17.1	0.0	0.0	0.0
17.1	17.1	118.0	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	0.0
0.0	0.0	0.0	0.0	30.6	0.0
0.0	0.0	0.0	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.586	6.759	6.759	3.849	90.0	90.0	90.0
DFT	17.538	6.604	6.604	4.021	90.0	90.0	90.0

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

1	2	3	4	5	6
49.0	20.8	36.5	0.0	0.0	-13.1
20.8	49.0	36.5	0.0	0.0	13.1
36.5	36.5	47.0	0.0	0.0	0.0
0.0	0.0	0.0	40.9	0.0	0.0
0.0	0.0	0.0	0.0	40.9	0.0
-13.1	13.1	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.317	4.029	4.029	8.043	90.0	90.0	90.0
DFT	16.402	4.028	4.028	8.088	90.0	90.0	90.0

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

1	2	3	4	5	6
118.5	54.8	47.6	0.0	0.0	0.0
54.8	118.5	47.6	0.0	0.0	0.0
47.6	47.6	106.0	0.0	0.0	0.0
0.0	0.0	0.0	32.2	0.0	0.0
0.0	0.0	0.0	0.0	32.2	0.0
0.0	0.0	0.0	0.0	0.0	36.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.584	3.147	3.147	3.147	90.0	90.0	90.0
DFT	15.554	3.145	3.145	3.145	90.0	90.0	90.0

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

1	2	3	4	5	6
66.2	56.3	56.3	0.0	0.0	0.0
56.3	66.2	56.3	0.0	0.0	0.0
56.3	56.3	66.2	0.0	0.0	0.0
0.0	0.0	0.0	65.8	0.0	0.0
0.0	0.0	0.0	0.0	65.8	0.0
0.0	0.0	0.0	0.0	0.0	65.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.216	4.099	4.099	4.099	90.0	90.0	90.0
DFT	17.318	4.107	4.107	4.107	90.0	90.0	90.0

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

1	2	3	4	5	6
13.3	19.5	19.5	0.0	0.0	0.0
19.5	13.3	19.5	0.0	0.0	0.0
19.5	19.5	13.3	0.0	0.0	0.0
0.0	0.0	0.0	32.0	0.0	0.0
0.0	0.0	0.0	0.0	32.0	0.0
0.0	0.0	0.0	0.0	0.0	32.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.132	3.39	3.39	8.945	90.0	90.0	90.0
DFT	17.109	3.358	3.358	9.102	90.0	90.0	90.0

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

1	2	3	4	5	6
-4.5	49.9	15.0	0.0	0.0	0.0
49.9	-4.5	15.0	0.0	0.0	0.0
15.0	15.0	80.1	0.0	0.0	0.0
0.0	0.0	0.0	14.4	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	43.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.462	4.029	4.029	16.224	90.0	90.0	90.0
DFT	16.358	4.03	4.03	16.113	90.0	90.0	90.0

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

1	2	3	4	5	6
121.7	61.8	61.9	0.0	0.0	0.0
61.8	121.7	61.9	0.0	0.0	0.0
61.9	61.9	125.9	0.0	0.0	0.0
0.0	0.0	0.0	32.2	0.0	0.0
0.0	0.0	0.0	0.0	32.2	0.0
0.0	0.0	0.0	0.0	0.0	35.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.279	5.069	5.069	5.069	90.0	90.0	90.0
DFT	16.22	5.063	5.063	5.063	90.0	90.0	90.0

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

1	2	3	4	5	6
31.3	47.6	47.6	0.0	0.0	0.0
47.6	31.3	47.6	0.0	0.0	0.0
47.6	47.6	31.3	0.0	0.0	0.0
0.0	0.0	0.0	-0.1	0.0	0.0
0.0	0.0	0.0	0.0	-0.1	0.0
0.0	0.0	0.0	0.0	0.0	-0.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.5	7.806	7.806	2.872	90.0	90.0	90.0
DFT	17.618	7.861	7.861	2.851	90.0	90.0	90.0

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

1	2	3	4	5	6
75.8	47.3	22.6	0.0	0.0	0.0
47.3	75.8	22.6	0.0	0.0	0.0
22.6	22.6	88.5	0.0	0.0	0.0
0.0	0.0	0.0	24.3	0.0	0.0
0.0	0.0	0.0	0.0	24.3	0.0
0.0	0.0	0.0	0.0	0.0	39.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.616	5.593	6.593	4.463	90.0	90.0	126.11
DFT	17.239	5.789	5.789	4.752	90.0	90.0	120.0

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

1	2	3	4	5	6
89.8	12.9	22.7	0.0	0.0	-3.4
12.9	83.5	31.0	0.0	0.0	13.2
22.7	31.0	86.0	0.0	0.0	-13.0
0.0	0.0	0.0	28.9	-11.6	0.0
0.0	0.0	0.0	-11.6	21.4	0.0
-3.4	13.2	-13.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.013	2.872	13.574	7.856	90.0	90.0	90.0
DFT	16.806	2.882	13.802	7.605	90.0	90.0	90.0

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

1	2	3	4	5	6
111.3	43.1	35.9	0.0	0.0	0.0
43.1	94.1	43.3	0.0	0.0	0.0
35.9	43.3	76.1	0.0	0.0	0.0
0.0	0.0	0.0	26.7	0.0	0.0
0.0	0.0	0.0	0.0	13.5	0.0
0.0	0.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.509	4.072	4.072	6.697	90.0	90.0	90.0
DFT	18.314	4.011	4.011	6.829	90.0	90.0	90.0

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

1	2	3	4	5	6
75.8	36.3	28.5	0.0	0.0	0.0
36.3	75.8	28.5	0.0	0.0	0.0
28.5	28.5	69.4	0.0	0.0	0.0
0.0	0.0	0.0	-4.9	0.0	0.0
0.0	0.0	0.0	0.0	-4.9	0.0
0.0	0.0	0.0	0.0	0.0	35.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.403	5.714	5.714	4.64	90.0	90.0	120.0
DFT	16.377	5.681	5.681	4.688	90.0	90.0	120.0

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

1	2	3	4	5	6
108.4	50.3	43.2	0.0	0.0	0.0
50.3	108.4	43.2	0.0	0.0	0.0
43.2	43.2	96.4	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.507	5.72	5.72	9.321	90.0	90.0	120.0
DFT	16.323	5.687	5.687	9.323	90.0	90.0	120.0

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

1	2	3	4	5	6
131.1	59.1	47.9	0.0	0.0	0.0
59.1	131.1	47.9	0.0	0.0	0.0
47.9	47.9	106.2	0.0	0.0	0.0
0.0	0.0	0.0	25.8	0.0	0.0
0.0	0.0	0.0	0.0	25.8	0.0
0.0	0.0	0.0	0.0	0.0	36.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.691	7.953	7.953	2.742	90.0	90.0	120.0
DFT	17.016	8.074	8.074	2.713	90.0	90.0	120.0

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

1	2	3	4	5	6
80.2	22.8	1.1	0.0	0.0	0.0
22.8	80.2	1.1	0.0	0.0	0.0
1.1	1.1	68.1	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	28.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.539	6.445	6.445	3.981	90.0	90.0	90.0
DFT	16.5	6.447	6.447	3.97	90.0	90.0	90.0

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

1	2	3	4	5	6
115.4	57.1	56.6	0.0	0.0	-1.1
57.1	115.4	56.6	0.0	0.0	1.1
56.6	56.6	112.6	0.0	0.0	0.0
0.0	0.0	0.0	30.7	0.0	0.0
0.0	0.0	0.0	0.0	30.7	0.0
-1.1	1.1	0.0	0.0	0.0	25.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.809	5.36	5.36	7.625	90.0	90.0	120.0
DFT	15.881	5.378	5.378	7.61	90.0	90.0	120.0

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

1	2	3	4	5	6
58.2	24.7	27.6	0.0	0.0	0.0
24.7	58.2	27.6	0.0	0.0	0.0
27.6	27.6	100.5	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	16.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.604	4.872	4.872	7.271	90.0	90.0	120.0
DFT	16.567	4.881	4.881	7.227	90.0	90.0	120.0

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

1	2	3	4	5	6
112.0	49.0	37.4	0.0	0.0	0.0
49.0	112.0	37.4	0.0	0.0	0.0
37.4	37.4	100.7	0.0	0.0	0.0
0.0	0.0	0.0	-29.9	0.0	0.0
0.0	0.0	0.0	0.0	-29.9	0.0
0.0	0.0	0.0	0.0	0.0	31.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.773	6.45	6.45	6.45	90.0	90.0	90.0
DFT	16.521	6.418	6.418	6.418	90.0	90.0	90.0

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

1	2	3	4	5	6
48.5	75.6	75.6	0.0	0.0	0.0
75.6	48.5	75.6	0.0	0.0	0.0
75.6	75.6	48.5	0.0	0.0	0.0
0.0	0.0	0.0	29.4	0.0	0.0
0.0	0.0	0.0	0.0	29.4	0.0
0.0	0.0	0.0	0.0	0.0	29.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.184	4.505	4.505	5.525	90.0	90.0	120.0
DFT	16.191	4.482	4.482	5.584	90.0	90.0	120.0

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

1	2	3	4	5	6
79.9	49.8	20.0	0.0	0.0	0.0
49.8	79.9	20.0	0.0	0.0	0.0
20.0	20.0	109.1	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	0.7	0.0
0.0	0.0	0.0	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.286	4.024	4.024	4.024	90.0	90.0	90.0
DFT	16.303	4.025	4.025	4.025	90.0	90.0	90.0

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

1	2	3	4	5	6
108.4	39.9	39.9	0.0	0.0	0.0
39.9	108.4	39.9	0.0	0.0	0.0
39.9	39.9	108.4	0.0	0.0	0.0
0.0	0.0	0.0	35.1	0.0	0.0
0.0	0.0	0.0	0.0	35.1	0.0
0.0	0.0	0.0	0.0	0.0	35.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.4	2.858	2.858	9.272	90.0	90.0	120.0
DFT	16.293	2.849	2.849	9.274	90.0	90.0	120.0

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

1	2	3	4	5	6
84.9	54.5	14.3	0.0	0.0	0.0
54.5	84.9	14.3	0.0	0.0	0.0
14.3	14.3	107.1	0.0	0.0	0.0
0.0	0.0	0.0	26.4	0.0	0.0
0.0	0.0	0.0	0.0	26.4	0.0
0.0	0.0	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.516	3.925	3.925	8.577	90.0	90.0	90.0
DFT	16.971	3.995	3.995	8.506	90.0	90.0	90.0

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

1	2	3	4	5	6
8.9	37.9	21.9	0.0	0.0	0.0
37.9	8.9	21.9	0.0	0.0	0.0
21.9	21.9	73.6	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	37.1	0.0
0.0	0.0	0.0	0.0	0.0	43.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.686	7.793	7.793	2.747	90.0	90.0	90.0
DFT	16.286	7.049	7.049	3.278	90.0	90.0	90.0

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

1	2	3	4	5	6
-17755.6	-14625.3	-124004.7	0.0	0.0	12550.2
-14625.3	21.7	39.5	0.0	0.0	2.9
-124004.7	39.5	108.3	0.0	0.0	0.0
0.0	0.0	0.0	26.7	0.0	0.0
0.0	0.0	0.0	0.0	26.7	0.0
12550.2	2.9	0.0	0.0	0.0	28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.309	5.408	5.408	8.674	90.0	90.0	120.0
DFT	18.409	5.505	5.505	8.418	90.0	90.0	120.0

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

1	2	3	4	5	6
76.6	23.7	37.4	0.0	0.0	0.0
23.7	76.6	37.4	0.0	0.0	0.0
37.4	37.4	115.9	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	26.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.734	4.844	4.844	6.969	90.0	90.0	120.0
DFT	16.656	4.92	4.92	7.151	90.0	90.0	120.0

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

1	2	3	4	5	6
54.0	25.1	-8.3	-64938.3	0.0	0.0
25.1	54.0	-8.3	-64938.3	0.0	0.0
-8.3	-8.3	97.8	45119.7	0.0	0.0
-64938.3	-64938.3	45119.7	-40.1	0.0	-5.7
0.0	0.0	0.0	0.0	-88.3	0.0
0.0	0.0	0.0	-5.7	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.168	6.372	6.372	6.372	90.0	90.0	90.0
DFT	16.103	6.363	6.363	6.363	90.0	90.0	90.0

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

1	2	3	4	5	6
74.9	42.1	42.1	0.0	0.0	0.0
42.1	74.9	42.1	0.0	0.0	0.0
42.1	42.1	74.9	0.0	0.0	0.0
0.0	0.0	0.0	54.1	0.0	0.0
0.0	0.0	0.0	0.0	54.1	0.0
0.0	0.0	0.0	0.0	0.0	54.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.671	5.58	6.568	9.002	90.0	90.0	126.05
DFT	17.206	5.799	5.799	9.453	90.0	90.0	120.0

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

1	2	3	4	5	6
91.2	13.5	20.2	0.0	0.0	-3.0
13.5	84.9	27.7	0.0	0.0	12.9
20.2	27.7	83.8	0.0	0.0	-11.6
0.0	0.0	0.0	28.8	-11.0	0.0
0.0	0.0	0.0	-11.0	21.6	0.0
-3.0	12.9	-11.6	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.238	4.7	4.7	12.487	90.0	90.0	90.0
DFT	16.906	4.663	4.663	12.442	90.0	90.0	90.0

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

1	2	3	4	5	6
76.4	-9.8	13.5	0.0	0.0	0.0
-9.8	76.4	13.5	0.0	0.0	0.0
13.5	13.5	49.0	0.0	0.0	0.0
0.0	0.0	0.0	29.0	0.0	0.0
0.0	0.0	0.0	0.0	29.0	0.0
0.0	0.0	0.0	0.0	0.0	0.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.456	2.792	2.792	4.223	90.0	90.0	90.0
DFT	16.468	2.787	2.787	4.24	90.0	90.0	90.0

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

1	2	3	4	5	6
106.0	9.9	24.1	0.0	0.0	0.0
9.9	106.0	24.1	0.0	0.0	0.0
24.1	24.1	71.6	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	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.314	6.519	6.519	6.519	90.0	90.0	90.0
DFT	16.885	6.465	6.465	6.465	90.0	90.0	90.0

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

1	2	3	4	5	6
56.9	32.6	32.6	0.0	0.0	0.0
32.6	56.9	32.6	0.0	0.0	0.0
32.6	32.6	56.9	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	37.4