gtinv-272 (Li-Bi-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
0.25	-0.5393	icsd-188260-01-[Heusler-AlCu2Mn]
0.25	-0.5393	icsd-105191-10-[Al3Ti]
0.25	-0.5393	icsd-420250-10-[LiPd2Tl]
0.25	-0.5393	icsd-189695-10-[CuHg2Ti]
0.3333	-0.4906	icsd-611176-10-[Fe2P]
0.5	-0.388	icsd-42428-01-[Fe3Pt]
0.5	-0.388	icsd-102712-01-[CoU]
0.5	-0.388	icsd-108707-01-[HgMn]
0.5	-0.388	icsd-633467-01-[FeSe(tP2)]
0.5	-0.388	icsd-59508-01-[AuCu]
0.5	-0.388	icsd-106325-01-[BiIn]
0.5	-0.388	icsd-262070-01-[AlLi(hP8)]
1.0	0.0	Bi

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-635642-01-[Hg5Mn2]	-2.48237	-2.48009
icsd-5258-01-[FeSi2]	-2.46601	-2.46474
icsd-106325-01-[BiIn]	-2.45845	-2.45806
icsd-108707-01-[HgMn]	-2.45841	-2.45829
icsd-59508-01-[AuCu]	-2.45841	-2.45829
icsd-633467-01-[FeSe(tP2)]	-2.45841	-2.45829
icsd-42428-01-[Fe3Pt]	-2.45839	-2.45982
icsd-59586-01-[Pd5Th3]	-2.44821	-2.44964
icsd-424636-10-[MnGa4]	-2.44632	-2.44643
icsd-108762-10-[Hg4Pt]	-2.44632	-2.44643
icsd-639148-10-[NiHg4]	-2.44632	-2.44643
icsd-185626-10-[Al3Ni2]	-2.44601	-2.44591
icsd-169457-10-[ZrH2]	-2.44376	-2.44361
icsd-248490-10-[Pt2Si]	-2.44374	-2.44363
icsd-638227-10-[Fluorite-CaF2]	-2.44374	-2.44306
icsd-650527-01-[CsCl]	-2.4434	-2.44292
icsd-102712-01-[CoU]	-2.44339	-2.44444
icsd-58607-10-[Au2Ti]	-2.43366	-2.43355
icsd-652553-10-[AlCr2-MoSi2]	-2.43358	-2.43361
icsd-58471-01-[CuZr2]	-2.43356	-2.43362
icsd-106786-10-[Hg2Pt]	-2.43069	-2.43032
icsd-629380-10-[Al3Os2]	-2.42977	-2.42882
icsd-105726-01-[Pd5Ti3]	-2.42885	-2.42916
icsd-103995-01-[Ga3Ti2]	-2.42523	-2.42489
icsd-104506-01-[Ni3Sn]	-2.42141	-2.42095
icsd-260285-01-[UCl3]	-2.42141	-2.42087
icsd-648572-01-[CuInPt2]	-2.4189	-2.41773
icsd-181127-10-[Auricupride-AuCu3]	-2.4189	-2.41773
icsd-99787-10-[Fe3Pt]	-2.4189	-2.41773
icsd-69199-01-[U3Si]	-2.41889	-2.41828
icsd-609153-01-[AlPt3]	-2.41889	-2.41829
icsd-649037-01-[Ni3Ti]	-2.41437	-2.41331
icsd-416747-01-[Al3Zr]	-2.41131	-2.41273
icsd-643301-01-[Au3Cd]	-2.4113	-2.41273
icsd-640726-10-[CuSmP2]	-2.4113	-2.41272
icsd-155842-10-[Co5Fe11]	-2.41	-2.40817
icsd-107998-10-[MoNi4]	-2.40909	-2.40932
icsd-659806-01-[GeTe(subcell)]	-2.40887	-2.40893
icsd-639037-01-[HgIn]	-2.40887	-2.40893
icsd-52294-01-[GeTe(supercell)]	-2.40887	-2.40893
icsd-611176-10-[Fe2P]	-2.40698	-2.4075
icsd-611618-01-[TiAs]	-2.40601	-2.40595
icsd-618702-01-[ScTe]	-2.40601	-2.40595
icsd-626692-01-[Nickeline-NiAs]	-2.40365	-2.4037
icsd-168897-01-[LaI]	-2.40364	-2.4037
icsd-30446-01-[Fe2B]	-2.40258	-2.40154
icsd-97006-10-[InMg2]	-2.39931	-2.39973
icsd-105636-01-[PbU]	-2.39826	-2.39875
icsd-611457-01-[NbAs]	-2.39826	-2.39875
icsd-639879-10-[In5In4]	-2.39785	-2.39749
icsd-105191-01-[Al3Ti]	-2.39736	-2.39724
icsd-420250-01-[LiPd2Tl]	-2.39736	-2.39724
icsd-42773-10-[IrGe4]	-2.39611	-2.3984
icsd-659856-01-[LiPt]	-2.39603	-2.39542
icsd-644708-01-[WC]	-2.39603	-2.39542
icsd-648748-10-[Pd4Se]	-2.39455	-2.39525
icsd-639879-01-[In5In4]	-2.39253	-2.39188
icsd-629380-01-[Al3Os2]	-2.38832	-2.38831
icsd-161133-10-[Fe2Si(HT)]	-2.38743	-2.38673
icsd-105948-01-[InNi2]	-2.38743	-2.38673
icsd-167735-10-[Ru2B3]	-2.3839	-2.38366
icsd-635208-10-[CoGa3]	-2.38263	-2.38318
icsd-59586-10-[Pd5Th3]	-2.38173	-2.38418
icsd-16504-01-[CrSi2]	-2.37943	-2.37952
icsd-105726-10-[Pd5Ti3]	-2.37902	-2.37935
icsd-189695-10-[CuHg2Ti]	-2.37889	-2.37873
icsd-188260-01-[Heusler-AlCu2Mn]	-2.37889	-2.37873
icsd-420250-10-[LiPd2Tl]	-2.37889	-2.37874
icsd-105191-10-[Al3Ti]	-2.37889	-2.37874
icsd-105521-10-[Al5W]	-2.37846	-2.37857
icsd-618295-01-[MoC1-x]	-2.37821	-2.37807
icsd-103995-10-[Ga3Ti2]	-2.37587	-2.37591
icsd-58471-10-[CuZr2]	-2.37548	-2.37562
icsd-652553-01-[AlCr2-MoSi2]	-2.37548	-2.37562
icsd-58607-01-[Au2Ti]	-2.37548	-2.37561
icsd-635060-01-[Fersilicite-FeSi]	-2.37514	-2.3755
icsd-639227-10-[Si2U3]	-2.37224	-2.3722
icsd-69557-10-[CdI2(hP9)]	-2.3712	-2.37105
icsd-659829-01-[Al2Li3]	-2.37009	-2.36744
icsd-150584-10-[Fe13Ge3]	-2.36714	-2.36171
icsd-16606-01-[Nb3Te4]	-2.36686	-2.36573
icsd-611176-01-[Fe2P]	-2.36684	-2.36655
icsd-629406-10-[Cu4Ti3]	-2.36178	-2.36194
icsd-239-01-[Cu3Se2]	-2.36019	-2.36007
icsd-639227-01-[Si2U3]	-2.36011	-2.36001
icsd-188260-10-[Heusler-AlCu2Mn]	-2.35714	-2.35874
icsd-189695-01-[CuHg2Ti]	-2.35714	-2.35874
icsd-105948-10-[InNi2]	-2.35614	-2.35629
icsd-161133-01-[Fe2Si(HT)]	-2.35614	-2.35629
icsd-409859-10-[La2Sb]	-2.34948	-2.35004
icsd-610464-10-[PbClF/Cu2Sb]	-2.3456	-2.34524
icsd-610464-01-[PbClF/Cu2Sb]	-2.34133	-2.34094
icsd-16504-10-[CrSi2]	-2.34115	-2.34118
icsd-161109-01-[CoSn]	-2.32934	-2.32938
icsd-239-10-[Cu3Se2]	-2.32643	-2.32642
icsd-629406-01-[Cu4Ti3]	-2.32475	-2.32541
icsd-655706-10-[Cu2Te(HT)]	-2.32128	-2.32167
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.31473	-2.31444
icsd-100654-01-[BiSe]	-2.31353	-2.31306
icsd-260285-10-[UCl3]	-2.2956	-2.2956
icsd-104506-10-[Ni3Sn]	-2.2956	-2.29554
icsd-643301-10-[Au3Cd]	-2.2952	-2.29477
icsd-640726-01-[CuSmP2]	-2.29519	-2.29478
icsd-416747-10-[Al3Zr]	-2.29519	-2.29478
icsd-155842-01-[Co5Fe11]	-2.29307	-2.29389
icsd-106786-01-[Hg2Pt]	-2.29193	-2.29253
icsd-30446-10-[Fe2B]	-2.29014	-2.28928
icsd-55492-01-[BaPt]	-2.28708	-2.28799
icsd-58745-01-[Fe6Ge6Mg]	-2.27748	-2.27758
icsd-409859-01-[La2Sb]	-2.2734	-2.27323
icsd-240119-01-[AlLi]	-2.27268	-2.27288
icsd-103775-01-[NaTl]	-2.27267	-2.27288
icsd-649037-10-[Ni3Ti]	-2.26999	-2.2685
icsd-659829-10-[Al2Li3]	-2.26961	-2.26943
icsd-655706-01-[Cu2Te(HT)]	-2.26943	-2.26935
icsd-16606-10-[Nb3Te4]	-2.26628	-2.26522
icsd-246555-10-[Co2Nd]	-2.25129	-2.2552
icsd-185626-01-[Al3Ni2]	-2.24949	-2.24966
icsd-648572-10-[CuInPt2]	-2.22803	-2.22792
icsd-181127-01-[Auricupride-AuCu3]	-2.22803	-2.22792
icsd-609153-10-[AlPt3]	-2.22803	-2.22808
icsd-99787-01-[Fe3Pt]	-2.22802	-2.22792
icsd-69199-10-[U3Si]	-2.228	-2.22814
icsd-625334-01-[Laves(2H)-MgZn2]	-2.22496	-2.22413
icsd-73839-10-[Ni3S2]	-2.22454	-2.22733
icsd-635642-10-[Hg5Mn2]	-2.21934	-2.21392
icsd-638227-01-[Fluorite-CaF2]	-2.21817	-2.21805
icsd-248490-01-[Pt2Si]	-2.21817	-2.21802
icsd-169457-01-[ZrH2]	-2.21816	-2.21804
icsd-635208-01-[CoGa3]	-2.21793	-2.21817
icsd-262070-01-[AlLi(hP8)]	-2.21209	-2.21218
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.19455	-2.19463
icsd-107998-01-[MoNi4]	-2.16746	-2.16758
icsd-625334-10-[Laves(2H)-MgZn2]	-2.16277	-2.16281
icsd-150584-01-[Fe13Ge3]	-2.15638	-2.15621
icsd-73839-01-[Ni3S2]	-2.14671	-2.14674
icsd-42472-01-[CoO]	-2.14386	-2.14403
icsd-181788-01-[NaCl]	-2.14386	-2.14385
icsd-5258-10-[FeSi2]	-2.14367	-2.14433
icsd-69557-01-[CdI2(hP9)]	-2.12852	-2.12798
icsd-42773-01-[IrGe4]	-2.12447	-2.12577
icsd-246555-01-[Co2Nd]	-2.11886	-2.11882
icsd-648748-01-[Pd4Se]	-2.08144	-2.08137
icsd-105521-01-[Al5W]	-2.03476	-2.03472
icsd-639148-01-[NiHg4]	-2.00293	-2.00305
icsd-108762-01-[Hg4Pt]	-2.00293	-2.00305
icsd-424636-01-[MnGa4]	-2.00293	-2.00305
icsd-167735-01-[Ru2B3]	-1.90383	-1.90394
icsd-97006-01-[InMg2]	-1.83456	-1.83462
icsd-58745-10-[Fe6Ge6Mg]	-1.71731	-1.718

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.692	6.795	6.795	8.21	90.0	90.0	90.0
DFT	23.682	7.236	7.236	7.236	90.0	90.0	90.0

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

1	2	3	4	5	6
102.7	10.8	26.9	0.0	0.0	0.0
10.8	102.7	26.9	0.0	0.0	0.0
26.9	26.9	41.4	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.11	4.958	4.828	6.059	90.0	90.0	119.14
DFT	20.871	4.861	4.861	6.118	90.0	90.0	120.0

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

1	2	3	4	5	6
57.4	25.8	9.8	0.0	0.0	-3.0
25.8	68.2	8.7	0.0	0.0	-5.8
9.8	8.7	65.3	0.0	0.0	0.9
0.0	0.0	0.0	6.0	-4.2	0.0
0.0	0.0	0.0	-4.2	0.7	0.0
-3.0	-5.8	0.9	0.0	0.0	19.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.642	3.493	3.493	4.664	90.0	90.0	120.0
DFT	24.661	3.495	3.495	4.662	90.0	90.0	120.0

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

1	2	3	4	5	6
53.6	53.5	17.3	0.0	0.0	0.0
53.5	53.5	17.3	0.0	0.0	0.0
17.3	17.3	82.1	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	0.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.637	6.579	6.579	4.537	90.0	90.0	90.0
DFT	19.678	6.583	6.583	4.541	90.0	90.0	90.0

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

1	2	3	4	5	6
32.2	13.9	7.4	0.0	0.0	-13.7
13.9	32.2	7.4	0.0	0.0	13.7
7.4	7.4	60.8	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
-13.7	13.7	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.353	4.867	4.867	9.912	90.0	90.0	90.0
DFT	29.336	4.855	4.855	9.957	90.0	90.0	90.0

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

1	2	3	4	5	6
53.2	35.2	46.2	0.0	0.0	0.0
35.2	53.2	46.2	0.0	0.0	0.0
46.2	46.2	70.8	0.0	0.0	0.0
0.0	0.0	0.0	5.8	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	0.0	0.0	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.59	3.613	3.613	3.613	90.0	90.0	90.0
DFT	23.692	3.619	3.619	3.619	90.0	90.0	90.0

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

1	2	3	4	5	6
28.2	36.7	36.7	0.0	0.0	0.0
36.7	28.2	36.7	0.0	0.0	0.0
36.7	36.7	28.2	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	11.0	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.04	4.312	4.312	4.312	90.0	90.0	90.0
DFT	19.951	4.305	4.305	4.305	90.0	90.0	90.0

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

1	2	3	4	5	6
28.9	15.9	15.9	0.0	0.0	0.0
15.9	28.9	15.9	0.0	0.0	0.0
15.9	15.9	28.9	0.0	0.0	0.0
0.0	0.0	0.0	14.9	0.0	0.0
0.0	0.0	0.0	0.0	14.9	0.0
0.0	0.0	0.0	0.0	0.0	14.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.185	4.64	3.383	8.096	90.0	90.0	90.0
DFT	21.894	3.985	3.985	8.273	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	-1.6	0.6	0.0	0.0	0.0
-1.6	73.7	-3.9	0.0	0.0	0.0
0.6	-3.9	55.3	0.0	0.0	0.0
0.0	0.0	0.0	6.7	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	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.286	4.869	4.869	19.765	90.0	90.0	90.0
DFT	29.315	4.857	4.857	19.882	90.0	90.0	90.0

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

1	2	3	4	5	6
53.1	37.2	38.9	0.0	0.0	0.0
37.2	53.1	38.9	0.0	0.0	0.0
38.9	38.9	66.0	0.0	0.0	0.0
0.0	0.0	0.0	5.4	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.301	5.793	5.793	5.793	90.0	90.0	90.0
DFT	24.389	5.8	5.8	5.8	90.0	90.0	90.0

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

1	2	3	4	5	6
46.2	32.5	32.5	0.0	0.0	0.0
32.5	46.2	32.5	0.0	0.0	0.0
32.5	32.5	46.2	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.427	7.507	7.507	4.335	90.0	90.0	90.0
DFT	24.47	7.498	7.498	4.353	90.0	90.0	90.0

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

1	2	3	4	5	6
56.0	14.2	13.8	0.0	0.0	0.0
14.2	56.0	13.8	0.0	0.0	0.0
13.8	13.8	38.4	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.196	6.182	6.182	4.881	90.0	90.0	120.0
DFT	20.019	6.151	6.151	4.887	90.0	90.0	120.0

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

1	2	3	4	5	6
33.3	7.3	15.1	0.0	0.0	0.0
7.3	33.3	15.1	0.0	0.0	0.0
15.1	15.1	82.2	0.0	0.0	0.0
0.0	0.0	0.0	20.1	0.0	0.0
0.0	0.0	0.0	0.0	20.1	0.0
0.0	0.0	0.0	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.367	3.318	13.818	11.135	90.0	90.0	90.0
DFT	28.889	3.471	15.001	9.987	90.0	90.0	90.0

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

1	2	3	4	5	6
89.8	19.3	22.9	0.0	0.0	0.0
19.3	61.2	46.2	0.0	0.0	0.0
22.9	46.2	50.2	0.0	0.0	0.0
0.0	0.0	0.0	-7378.3	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.5
0.0	0.0	0.0	0.0	0.5	-1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.783	4.446	4.446	8.737	90.0	90.0	90.0
DFT	29.045	4.438	4.438	8.847	90.0	90.0	90.0

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

1	2	3	4	5	6
121813.5	-1155.4	70893.3	0.0	-22006.1	0.0
-1155.4	-119340.0	-70855.7	0.0	22013.8	0.0
70893.3	-70855.7	20.2	0.0	0.0	0.0
0.0	0.0	0.0	-46485.9	0.0	0.0
-22006.1	22013.8	0.0	0.0	-46485.9	0.0
0.0	0.0	0.0	0.0	0.0	49.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.113	6.972	6.972	5.533	90.0	90.0	120.0
DFT	29.06	6.946	6.946	5.564	90.0	90.0	120.0

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

1	2	3	4	5	6
50.2	45.2	48.1	0.0	0.0	0.0
45.2	50.2	48.1	0.0	0.0	0.0
48.1	48.1	78.7	0.0	0.0	0.0
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.0
0.0	0.0	0.0	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.175	6.594	7.253	12.031	90.0	90.0	122.95
DFT	29.15	6.896	6.896	11.324	90.0	90.0	120.0

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

1	2	3	4	5	6
103.7	33.3	27.0	0.0	0.0	3.8
33.3	65.1	24.2	0.0	0.0	11.3
27.0	24.2	48.8	0.0	0.0	1.0
0.0	0.0	0.0	3.9	-2.7	0.0
0.0	0.0	0.0	-2.7	6.5	0.0
3.8	11.3	1.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.217	8.08	8.08	3.377	90.0	90.0	120.0
DFT	21.677	8.157	8.157	3.386	90.0	90.0	120.0

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

1	2	3	4	5	6
53.8	2.9	7.4	0.0	0.0	0.0
2.9	53.8	7.4	0.0	0.0	0.0
7.4	7.4	85.6	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	25.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.85	7.832	7.832	5.03	90.0	90.0	90.0
DFT	29.952	8.207	8.207	4.447	90.0	90.0	90.0

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

1	2	3	4	5	6
68.5	38.4	30.2	0.0	0.0	4.5
38.4	68.5	30.2	0.0	0.0	-4.5
30.2	30.2	35.0	0.0	0.0	0.0
0.0	0.0	0.0	1.1	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.0
4.5	-4.5	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.794	5.752	5.752	9.127	90.0	90.0	120.0
DFT	21.817	5.758	5.758	9.119	90.0	90.0	120.0

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

1	2	3	4	5	6
-2555.1	-2547.0	83799.6	70121.5	-70121.5	1295.3
-2547.0	-2559.3	83799.6	70121.5	-70121.5	1295.4
83799.6	83799.6	111994.9	55962.3	-55962.3	-13675.2
70121.5	70121.5	55962.3	9.0	0.0	0.0
-70121.5	-70121.5	-55962.3	0.0	9.0	0.0
1295.3	1295.4	-13675.2	0.0	0.0	-4.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.64	5.832	5.832	8.445	90.0	90.0	120.0
DFT	27.85	5.919	5.919	8.262	90.0	90.0	120.0

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

1	2	3	4	5	6
50.9	34.6	30.2	0.0	0.0	0.0
34.6	50.9	30.2	0.0	0.0	0.0
30.2	30.2	36.1	0.0	0.0	0.0
0.0	0.0	0.0	-5.8	0.0	0.0
0.0	0.0	0.0	0.0	-5.8	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.592	7.794	7.794	7.794	90.0	90.0	90.0
DFT	29.551	7.79	7.79	7.79	90.0	90.0	90.0

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

1	2	3	4	5	6
42.7	47.9	47.9	0.0	0.0	0.0
47.9	42.7	47.9	0.0	0.0	0.0
47.9	47.9	42.7	0.0	0.0	0.0
0.0	0.0	0.0	1.1	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.0
0.0	0.0	0.0	0.0	0.0	1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.388	5.34	5.34	6.654	90.0	90.0	120.0
DFT	27.462	5.153	5.153	7.165	90.0	90.0	120.0

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

1	2	3	4	5	6
75.0	55.2	55.5	0.0	0.0	0.0
55.2	75.0	55.5	0.0	0.0	0.0
55.5	55.5	124.8	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
0.0	0.0	0.0	0.0	0.0	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.198	4.888	4.888	4.888	90.0	90.0	90.0
DFT	29.205	4.888	4.888	4.888	90.0	90.0	90.0

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

1	2	3	4	5	6
42.4	29.1	29.1	0.0	0.0	0.0
29.1	42.4	29.1	0.0	0.0	0.0
29.1	29.1	42.4	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	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.313	3.477	3.477	9.286	90.0	90.0	120.0
DFT	24.543	3.475	3.475	9.385	90.0	90.0	120.0

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

1	2	3	4	5	6
64.3	35.5	7.5	0.0	0.0	0.0
35.5	64.3	7.5	0.0	0.0	0.0
7.5	7.5	68.1	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.18	4.77	4.77	6.745	90.0	90.0	90.0
DFT	19.164	4.763	4.763	6.757	90.0	90.0	90.0

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

1	2	3	4	5	6
72.8	-7.1	25.9	0.0	0.0	0.0
-7.1	72.8	25.9	0.0	0.0	0.0
25.9	25.9	39.7	0.0	0.0	0.0
0.0	0.0	0.0	39.9	0.0	0.0
0.0	0.0	0.0	0.0	39.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.509	7.513	7.513	4.519	90.0	90.0	90.0
DFT	25.532	7.527	7.527	4.506	90.0	90.0	90.0

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

1	2	3	4	5	6
63.7	46.4	50.7	0.0	0.0	0.0
46.4	63.8	50.7	0.0	0.0	0.0
50.7	50.7	76.7	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	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.852	6.207	6.481	8.827	90.0	90.0	102.84
DFT	33.573	6.577	6.577	10.756	90.0	90.0	120.0

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

1	2	3	4	5	6
53.1	33.9	34.2	0.0	0.0	-7.5
33.9	47.6	28.1	0.0	0.0	4.1
34.2	28.1	53.2	0.0	0.0	5.1
0.0	0.0	0.0	10.2	-3.3	0.0
0.0	0.0	0.0	-3.3	8.2	0.0
-7.5	4.1	5.1	0.0	0.0	12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.59	5.171	5.171	8.391	90.0	90.0	120.0
DFT	21.359	5.154	5.154	8.357	90.0	90.0	120.0

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

1	2	3	4	5	6
55.9	17.0	12.3	0.0	0.0	0.0
17.0	55.9	12.3	0.0	0.0	0.0
12.3	12.3	55.6	0.0	0.0	0.0
0.0	0.0	0.0	197491.1	-57010.7	0.0
0.0	0.0	0.0	-57010.7	228046.4	0.0
0.0	0.0	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.974	7.557	7.557	7.557	90.0	90.0	90.0
DFT	27.059	7.565	7.565	7.565	90.0	90.0	90.0

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

1	2	3	4	5	6
15.5	41.0	41.0	-14873.4	8558.5	-35022.9
41.0	15.5	41.0	-42684.8	-7327.4	-11811.0
41.0	41.0	15.5	-34296.5	-18038.8	-10696.9
-14873.4	-42684.8	-34296.5	16400.1	-3334.1	-3646.2
8558.5	-7327.4	-18038.8	-3334.1	13522.0	-5493.6
-35022.9	-11811.0	-10696.9	-3646.2	-5493.6	-6381.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.383	6.206	6.206	9.777	90.0	90.0	120.0
DFT	20.125	6.187	6.187	9.712	90.0	90.0	120.0

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

1	2	3	4	5	6
38.3	7.1	12.4	0.0	0.0	0.0
7.1	38.3	12.4	0.0	0.0	0.0
12.4	12.4	66.6	0.0	0.0	0.0
0.0	0.0	0.0	20.4	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.818	4.544	4.544	15.358	90.0	90.0	90.0
DFT	19.834	4.597	4.597	15.018	90.0	90.0	90.0

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

1	2	3	4	5	6
63.7	-3.9	26.4	0.0	0.0	0.0
-3.9	63.7	26.4	0.0	0.0	0.0
26.4	26.4	49.9	0.0	0.0	0.0
0.0	0.0	0.0	20.2	0.0	0.0
0.0	0.0	0.0	0.0	20.2	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.692	3.398	3.398	4.105	90.0	90.0	90.0
DFT	24.149	3.372	3.372	4.248	90.0	90.0	90.0

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

1	2	3	4	5	6
102.7	10.8	26.9	0.0	0.0	0.0
10.8	102.7	26.9	0.0	0.0	0.0
26.9	26.9	41.4	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.18	6.745	6.745	6.745	90.0	90.0	90.0
DFT	19.191	6.746	6.746	6.746	90.0	90.0	90.0

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

1	2	3	4	5	6
39.7	25.9	25.9	0.0	0.0	0.0
25.9	39.7	25.9	0.0	0.0	0.0
25.9	25.9	39.7	0.0	0.0	0.0
0.0	0.0	0.0	39.9	0.0	0.0
0.0	0.0	0.0	0.0	39.9	0.0
0.0	0.0	0.0	0.0	0.0	39.9