pair-51 (Li-Ga-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
0.1111	-0.1147	icsd-97006-01-[InMg2]
0.2	-0.1957	icsd-107998-01-[MoNi4]
0.4	-0.3109	icsd-659829-10-[Al2Li3]
0.4	-0.3109	icsd-73839-01-[Ni3S2]
0.4444	-0.3263	icsd-639879-01-[In5In4]
0.5	-0.3157	icsd-103775-01-[NaTl]
0.5	-0.3157	icsd-240119-01-[AlLi]
0.5	-0.3157	icsd-105636-01-[PbU]
0.5	-0.3157	icsd-611457-01-[NbAs]
0.75	-0.1826	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.1826	icsd-609153-01-[AlPt3]
0.75	-0.1826	icsd-69199-01-[U3Si]
0.75	-0.1826	icsd-99787-10-[Fe3Pt]
0.75	-0.1826	icsd-648572-01-[CuInPt2]
1.0	0.0	Ga

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]	-2.56316	-2.55995
icsd-107998-10-[MoNi4]	-2.56278	-2.56225
icsd-609153-01-[AlPt3]	-2.55852	-2.56232
icsd-69199-01-[U3Si]	-2.55852	-2.56244
icsd-181127-10-[Auricupride-AuCu3]	-2.55852	-2.56141
icsd-99787-10-[Fe3Pt]	-2.55852	-2.56141
icsd-648572-01-[CuInPt2]	-2.55852	-2.56141
icsd-420250-01-[LiPd2Tl]	-2.55619	-2.55635
icsd-105191-01-[Al3Ti]	-2.55619	-2.55635
icsd-643301-01-[Au3Cd]	-2.556	-2.56011
icsd-416747-01-[Al3Zr]	-2.556	-2.56011
icsd-640726-10-[CuSmP2]	-2.55599	-2.56011
icsd-58745-01-[Fe6Ge6Mg]	-2.55563	-2.54011
icsd-97006-10-[InMg2]	-2.55493	-2.55456
icsd-649037-01-[Ni3Ti]	-2.55126	-2.55747
icsd-260285-01-[UCl3]	-2.54897	-2.5473
icsd-104506-01-[Ni3Sn]	-2.54886	-2.54746
icsd-150584-10-[Fe13Ge3]	-2.53827	-2.52528
icsd-155842-10-[Co5Fe11]	-2.52438	-2.52137
icsd-635642-01-[Hg5Mn2]	-2.51933	-2.51131
icsd-42773-10-[IrGe4]	-2.51401	-2.51686
icsd-58607-10-[Au2Ti]	-2.50211	-2.503
icsd-652553-10-[AlCr2-MoSi2]	-2.50211	-2.503
icsd-58471-01-[CuZr2]	-2.5021	-2.50301
icsd-188260-10-[Heusler-AlCu2Mn]	-2.50118	-2.50177
icsd-189695-01-[CuHg2Ti]	-2.50117	-2.50177
icsd-167735-10-[Ru2B3]	-2.4988	-2.49573
icsd-648748-10-[Pd4Se]	-2.48357	-2.48184
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.48061	-2.48075
icsd-625334-01-[Laves(2H)-MgZn2]	-2.47872	-2.48115
icsd-16504-01-[CrSi2]	-2.47661	-2.48211
icsd-610464-10-[PbClF/Cu2Sb]	-2.47366	-2.46873
icsd-105726-01-[Pd5Ti3]	-2.46761	-2.46965
icsd-5258-01-[FeSi2]	-2.46566	-2.46617
icsd-611176-01-[Fe2P]	-2.46561	-2.46774
icsd-103995-01-[Ga3Ti2]	-2.46458	-2.46605
icsd-105948-01-[InNi2]	-2.45465	-2.45223
icsd-161133-10-[Fe2Si(HT)]	-2.45465	-2.45223
icsd-409859-10-[La2Sb]	-2.45385	-2.45908
icsd-659829-01-[Al2Li3]	-2.45202	-2.4322
icsd-59586-01-[Pd5Th3]	-2.45049	-2.45823
icsd-16606-01-[Nb3Te4]	-2.4503	-2.43205
icsd-629380-10-[Al3Os2]	-2.44992	-2.44972
icsd-246555-10-[Co2Nd]	-2.44371	-2.44192
icsd-105636-01-[PbU]	-2.43507	-2.43467
icsd-611457-01-[NbAs]	-2.43506	-2.43465
icsd-240119-01-[AlLi]	-2.43502	-2.43467
icsd-103775-01-[NaTl]	-2.43502	-2.43455
icsd-69557-10-[CdI2(hP9)]	-2.41666	-2.41724
icsd-639879-10-[In5In4]	-2.41207	-2.41078
icsd-262070-01-[AlLi(hP8)]	-2.40422	-2.40534
icsd-59508-01-[AuCu]	-2.38903	-2.3886
icsd-633467-01-[FeSe(tP2)]	-2.38903	-2.3886
icsd-108707-01-[HgMn]	-2.38898	-2.3886
icsd-106325-01-[BiIn]	-2.38868	-2.38888
icsd-42428-01-[Fe3Pt]	-2.38862	-2.38797
icsd-639879-01-[In5In4]	-2.38804	-2.3879
icsd-102712-01-[CoU]	-2.38771	-2.38625
icsd-635208-10-[CoGa3]	-2.38757	-2.38917
icsd-629406-10-[Cu4Ti3]	-2.38729	-2.381
icsd-650527-01-[CsCl]	-2.38425	-2.38629
icsd-639148-10-[NiHg4]	-2.37693	-2.377
icsd-108762-10-[Hg4Pt]	-2.37693	-2.377
icsd-424636-10-[MnGa4]	-2.37693	-2.377
icsd-30446-01-[Fe2B]	-2.36443	-2.36411
icsd-618295-01-[MoC1-x]	-2.36425	-2.36487
icsd-185626-10-[Al3Ni2]	-2.35568	-2.35718
icsd-239-10-[Cu3Se2]	-2.34998	-2.3504
icsd-106786-10-[Hg2Pt]	-2.34988	-2.34985
icsd-655706-10-[Cu2Te(HT)]	-2.34769	-2.34848
icsd-639227-10-[Si2U3]	-2.33698	-2.33729
icsd-635060-01-[Fersilicite-FeSi]	-2.33393	-2.34067
icsd-644708-01-[WC]	-2.33331	-2.33366
icsd-659856-01-[LiPt]	-2.33331	-2.33366
icsd-16606-10-[Nb3Te4]	-2.32349	-2.31605
icsd-55492-01-[BaPt]	-2.32112	-2.32106
icsd-626692-01-[Nickeline-NiAs]	-2.321	-2.32644
icsd-168897-01-[LaI]	-2.321	-2.32644
icsd-659829-10-[Al2Li3]	-2.32053	-2.33486
icsd-618702-01-[ScTe]	-2.31744	-2.3178
icsd-611618-01-[TiAs]	-2.3173	-2.31778
icsd-169457-10-[ZrH2]	-2.31122	-2.31153
icsd-638227-10-[Fluorite-CaF2]	-2.3112	-2.31176
icsd-248490-10-[Pt2Si]	-2.31118	-2.31139
icsd-639037-01-[HgIn]	-2.31111	-2.31007
icsd-659806-01-[GeTe(subcell)]	-2.31111	-2.31007
icsd-52294-01-[GeTe(supercell)]	-2.31111	-2.31007
icsd-73839-10-[Ni3S2]	-2.29299	-2.26258
icsd-100654-01-[BiSe]	-2.28764	-2.287
icsd-629380-01-[Al3Os2]	-2.27625	-2.27492
icsd-629406-01-[Cu4Ti3]	-2.27245	-2.27896
icsd-103995-10-[Ga3Ti2]	-2.2578	-2.25655
icsd-639227-01-[Si2U3]	-2.2447	-2.25132
icsd-105726-10-[Pd5Ti3]	-2.24048	-2.24328
icsd-59586-10-[Pd5Th3]	-2.23771	-2.21952
icsd-185626-01-[Al3Ni2]	-2.23622	-2.23911
icsd-611176-10-[Fe2P]	-2.18935	-2.17991
icsd-58607-01-[Au2Ti]	-2.18842	-2.18858
icsd-652553-01-[AlCr2-MoSi2]	-2.1884	-2.18857
icsd-58471-10-[CuZr2]	-2.18839	-2.18856
icsd-155842-01-[Co5Fe11]	-2.15199	-2.14325
icsd-30446-10-[Fe2B]	-2.14589	-2.14736
icsd-16504-10-[CrSi2]	-2.14517	-2.14674
icsd-105948-10-[InNi2]	-2.14507	-2.14589
icsd-161133-01-[Fe2Si(HT)]	-2.14506	-2.14589
icsd-161109-01-[CoSn]	-2.1222	-2.12158
icsd-5258-10-[FeSi2]	-2.11955	-2.12088
icsd-239-01-[Cu3Se2]	-2.11163	-2.11178
icsd-69557-01-[CdI2(hP9)]	-2.07453	-2.07489
icsd-643301-10-[Au3Cd]	-2.07244	-2.07846
icsd-640726-01-[CuSmP2]	-2.07235	-2.07844
icsd-416747-10-[Al3Zr]	-2.0715	-2.07847
icsd-409859-01-[La2Sb]	-2.07039	-2.07168
icsd-625334-10-[Laves(2H)-MgZn2]	-2.06688	-2.06709
icsd-105191-10-[Al3Ti]	-2.06651	-2.06447
icsd-420250-10-[LiPd2Tl]	-2.06641	-2.06446
icsd-655706-01-[Cu2Te(HT)]	-2.06575	-2.0653
icsd-106786-01-[Hg2Pt]	-2.06416	-2.06331
icsd-181788-01-[NaCl]	-2.06269	-2.06014
icsd-42472-01-[CoO]	-2.06266	-2.05983
icsd-635642-10-[Hg5Mn2]	-2.06109	-2.1036
icsd-610464-01-[PbClF/Cu2Sb]	-2.0498	-2.04518
icsd-188260-01-[Heusler-AlCu2Mn]	-2.04704	-2.07284
icsd-189695-10-[CuHg2Ti]	-2.04704	-2.07284
icsd-260285-10-[UCl3]	-2.04701	-2.04542
icsd-104506-10-[Ni3Sn]	-2.04694	-2.04539
icsd-649037-10-[Ni3Ti]	-2.04089	-2.04005
icsd-69199-10-[U3Si]	-2.02526	-2.02741
icsd-609153-10-[AlPt3]	-2.02523	-2.02768
icsd-648572-10-[CuInPt2]	-2.02521	-2.02786
icsd-181127-01-[Auricupride-AuCu3]	-2.02521	-2.02786
icsd-99787-01-[Fe3Pt]	-2.02521	-2.02786
icsd-73839-01-[Ni3S2]	-1.999	-2.00796
icsd-246555-01-[Co2Nd]	-1.99121	-1.99102
icsd-107998-01-[MoNi4]	-1.9853	-1.99103
icsd-635208-01-[CoGa3]	-1.97634	-2.00045
icsd-150584-01-[Fe13Ge3]	-1.95837	-1.95263
icsd-42773-01-[IrGe4]	-1.93621	-1.94744
icsd-648748-01-[Pd4Se]	-1.92209	-1.92038
icsd-105521-01-[Al5W]	-1.91987	-1.92531
icsd-167735-01-[Ru2B3]	-1.89471	-1.89459
icsd-169457-01-[ZrH2]	-1.87995	-1.88026
icsd-638227-01-[Fluorite-CaF2]	-1.87993	-1.88019
icsd-248490-01-[Pt2Si]	-1.87991	-1.88024
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.85412	-1.85403
icsd-97006-01-[InMg2]	-1.79013	-1.79015
icsd-424636-01-[MnGa4]	-1.76491	-1.76393
icsd-108762-01-[Hg4Pt]	-1.76491	-1.76393
icsd-639148-01-[NiHg4]	-1.76491	-1.76393
icsd-58745-10-[Fe6Ge6Mg]	-1.66332	-1.63498

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.987	6.348	6.348	6.348	90.0	90.0	90.0
DFT	15.726	6.313	6.313	6.313	90.0	90.0	90.0

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

1	2	3	4	5	6
51.2	51.4	51.4	0.0	0.0	0.0
51.4	51.2	51.4	0.0	0.0	0.0
51.4	51.4	51.2	0.0	0.0	0.0
0.0	0.0	0.0	33.0	0.0	0.0
0.0	0.0	0.0	0.0	33.0	0.0
0.0	0.0	0.0	0.0	0.0	33.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.275	4.46	4.46	5.32	90.0	90.0	120.0
DFT	16.33	4.549	4.549	5.466	90.0	90.0	120.0

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

1	2	3	4	5	6
71.5	39.9	30.6	0.0	0.0	0.0
39.9	71.5	30.6	0.0	0.0	0.0
30.6	30.6	139.2	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	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.678	2.929	2.929	4.489	90.0	90.0	120.0
DFT	16.691	2.927	2.927	4.498	90.0	90.0	120.0

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

1	2	3	4	5	6
59.8	59.1	32.9	0.0	0.0	0.0
59.1	59.8	32.9	0.0	0.0	0.0
32.9	32.9	93.4	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	0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.122	5.183	6.908	4.567	90.0	90.0	99.65
DFT	16.748	6.375	6.375	4.121	90.0	90.0	90.0

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

1	2	3	4	5	6
50.1	5.5	1.4	0.0	0.0	-29.6
5.5	54.8	-14.6	0.0	0.0	5.9
1.4	-14.6	52.9	0.0	0.0	13.4
0.0	0.0	0.0	9.9	13.4	0.0
0.0	0.0	0.0	13.4	25.9	0.0
-29.6	5.9	13.4	0.0	0.0	30.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.339	4.083	4.083	8.321	90.0	90.0	90.0
DFT	17.029	4.033	4.033	8.374	90.0	90.0	90.0

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

1	2	3	4	5	6
58.4	31.6	32.2	0.0	0.0	0.0
31.6	58.4	32.2	0.0	0.0	0.0
32.2	32.2	71.6	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.819	3.163	3.163	3.163	90.0	90.0	90.0
DFT	15.568	3.146	3.146	3.146	90.0	90.0	90.0

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

1	2	3	4	5	6
61.0	65.4	65.4	0.0	0.0	0.0
65.4	61.0	65.4	0.0	0.0	0.0
65.4	65.4	61.0	0.0	0.0	0.0
0.0	0.0	0.0	47.1	0.0	0.0
0.0	0.0	0.0	0.0	47.1	0.0
0.0	0.0	0.0	0.0	0.0	47.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.986	3.999	3.999	3.999	90.0	90.0	90.0
DFT	16.805	4.066	4.066	4.066	90.0	90.0	90.0

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

1	2	3	4	5	6
11.6	20.6	20.6	0.0	0.0	0.0
20.6	11.6	20.6	0.0	0.0	0.0
20.6	20.6	11.6	0.0	0.0	0.0
0.0	0.0	0.0	30.8	0.0	0.0
0.0	0.0	0.0	0.0	30.8	0.0
0.0	0.0	0.0	0.0	0.0	30.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.448	4.489	2.674	7.721	90.0	90.0	90.0
DFT	17.57	3.741	3.741	7.531	90.0	90.0	90.0

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

1	2	3	4	5	6
129.4	10.8	29.5	0.0	0.0	0.0
10.8	92.9	10.3	0.0	0.0	0.0
29.5	10.3	112.5	0.0	0.0	0.0
0.0	0.0	0.0	-10210.1	0.0	0.0
0.0	0.0	0.0	0.0	41.1	0.0
0.0	0.0	0.0	0.0	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.488	4.091	4.091	16.715	90.0	90.0	90.0
DFT	17.057	4.066	4.066	16.511	90.0	90.0	90.0

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

1	2	3	4	5	6
56.4	41.8	29.2	0.0	0.0	0.0
41.8	56.4	29.2	0.0	0.0	0.0
29.2	29.2	70.5	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	12.8	0.0
0.0	0.0	0.0	0.0	0.0	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.277	5.069	5.069	5.069	90.0	90.0	90.0
DFT	16.227	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
20.8	61.6	61.6	0.0	0.0	0.0
61.6	20.8	61.6	0.0	0.0	0.0
61.6	61.6	20.8	0.0	0.0	0.0
0.0	0.0	0.0	-60.1	0.0	0.0
0.0	0.0	0.0	0.0	-60.1	0.0
0.0	0.0	0.0	0.0	0.0	-60.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.134	7.674	7.674	2.909	90.0	90.0	90.0
DFT	16.979	7.651	7.651	2.901	90.0	90.0	90.0

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

1	2	3	4	5	6
19.1	51.7	38.7	0.0	0.0	0.0
51.7	21.1	40.8	0.0	0.0	0.0
38.7	40.8	100.1	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
0.0	0.0	0.0	0.0	0.0	25.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.077	5.664	5.664	4.629	90.0	90.0	120.0
DFT	16.721	5.735	5.735	4.696	90.0	90.0	120.0

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

1	2	3	4	5	6
40.7	32.5	-4.7	0.0	0.0	0.0
32.5	40.7	-4.7	0.0	0.0	0.0
-4.7	-4.7	57.9	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.362	3.146	13.201	7.524	90.0	90.0	90.0
DFT	17.433	2.994	14.08	7.444	90.0	90.0	90.0

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

1	2	3	4	5	6
75.0	17.4	26.3	0.0	0.0	0.0
17.4	49.7	39.5	0.0	0.0	0.0
26.3	39.5	97.7	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	11.5	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.33	4.253	4.253	6.411	90.0	90.0	90.0
DFT	18.247	3.996	3.996	6.858	90.0	90.0	90.0

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

1	2	3	4	5	6
85.6	41.0	43.8	0.0	0.0	0.0
41.0	85.6	43.8	0.0	0.0	0.0
43.8	43.8	95.2	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	24.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.169	5.778	10.008	4.751	90.0	90.0	90.0
DFT	17.303	5.82	10.13	4.696	90.0	90.0	90.0

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

1	2	3	4	5	6
92.0	54.9	59.3	0.0	0.0	0.0
54.9	92.0	59.3	0.0	0.0	0.0
59.3	59.3	87.7	0.0	0.0	0.0
0.0	0.0	0.0	20.5	0.0	0.0
0.0	0.0	0.0	0.0	20.5	0.0
0.0	0.0	0.0	0.0	0.0	18.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.138	5.782	5.782	9.47	90.0	90.0	120.0
DFT	17.058	5.773	5.773	9.455	90.0	90.0	120.0

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

1	2	3	4	5	6
79.2	39.3	42.9	0.0	0.0	0.0
39.3	79.2	42.9	0.0	0.0	0.0
42.9	42.9	82.1	0.0	0.0	0.0
0.0	0.0	0.0	18.8	0.0	0.0
0.0	0.0	0.0	0.0	18.8	0.0
0.0	0.0	0.0	0.0	0.0	20.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.533	7.719	7.719	2.709	90.0	90.0	120.0
DFT	16.452	7.935	7.935	2.715	90.0	90.0	120.0

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

1	2	3	4	5	6
119.3	34.4	18.7	0.0	0.0	0.0
34.4	119.3	18.7	0.0	0.0	0.0
18.7	18.7	89.0	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	42.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.009	6.588	6.588	4.149	90.0	90.0	90.0
DFT	17.559	6.617	6.617	4.01	90.0	90.0	90.0

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

1	2	3	4	5	6
62.5	33.6	28.9	0.0	0.0	3.8
33.6	62.5	28.9	0.0	0.0	-3.8
28.9	28.9	63.7	0.0	0.0	0.0
0.0	0.0	0.0	11.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
3.8	-3.8	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.807	5.386	5.386	7.549	90.0	90.0	120.0
DFT	15.953	5.455	5.455	7.43	90.0	90.0	120.0

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

1	2	3	4	5	6
65.3	31.4	25.8	0.0	0.0	0.0
31.4	65.3	25.8	0.0	0.0	0.0
25.8	25.8	101.6	0.0	0.0	0.0
0.0	0.0	0.0	23.1	0.0	0.0
0.0	0.0	0.0	0.0	23.1	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.681	4.872	4.872	7.742	90.0	90.0	120.0
DFT	16.94	4.848	4.848	7.491	90.0	90.0	120.0

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

1	2	3	4	5	6
66.1	28.6	41.0	-1708.1	1707.5	0.0
28.6	66.1	41.0	-1708.1	1708.6	0.0
41.0	41.0	72.1	32107.6	-32107.6	0.0
-1708.1	-1708.1	32107.6	0.9	0.0	-0.6
1707.5	1708.6	-32107.6	0.0	0.9	0.0
0.0	0.0	0.0	-0.6	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.288	6.516	6.516	6.516	90.0	90.0	90.0
DFT	17.79	6.578	6.578	6.578	90.0	90.0	90.0

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

1	2	3	4	5	6
55.5	69.5	69.5	0.0	0.0	0.0
69.5	55.5	69.5	0.0	0.0	0.0
69.5	69.5	55.5	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	12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.965	4.535	4.535	5.716	90.0	90.0	120.0
DFT	16.979	4.544	4.544	5.697	90.0	90.0	120.0

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

1	2	3	4	5	6
64.3	50.1	45.0	0.0	0.0	0.0
50.1	64.3	45.0	0.0	0.0	0.0
45.0	45.0	99.4	0.0	0.0	0.0
0.0	0.0	0.0	-2.2	0.0	0.0
0.0	0.0	0.0	0.0	-2.2	0.0
0.0	0.0	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.952	4.078	4.078	4.078	90.0	90.0	90.0
DFT	17.003	4.082	4.082	4.082	90.0	90.0	90.0

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

1	2	3	4	5	6
51.1	33.0	33.0	0.0	0.0	0.0
33.0	51.1	33.0	0.0	0.0	0.0
33.0	33.0	51.1	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	23.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.048	2.828	2.828	8.028	90.0	90.0	90.0
DFT	16.806	2.926	2.926	9.066	90.0	90.0	120.0

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

1	2	3	4	5	6
84.9	26.8	48.0	0.0	0.0	0.0
26.8	84.9	48.0	0.0	0.0	0.0
48.0	48.0	81.2	0.0	0.0	0.0
0.0	0.0	0.0	32.1	0.0	0.0
0.0	0.0	0.0	0.0	32.1	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.425	4.2	4.2	7.449	90.0	90.0	90.0
DFT	16.28	4.052	4.052	7.933	90.0	90.0	90.0

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

1	2	3	4	5	6
19.8	21.4	7.8	0.0	0.0	0.0
21.4	19.8	7.8	0.0	0.0	0.0
7.8	7.8	71.6	0.0	0.0	0.0
0.0	0.0	0.0	41.5	0.0	0.0
0.0	0.0	0.0	0.0	41.5	0.0
0.0	0.0	0.0	0.0	0.0	29.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.606	7.552	7.552	2.737	90.0	90.0	90.0
DFT	17.026	7.195	7.195	3.289	90.0	90.0	90.0

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

1	2	3	4	5	6
77.1	65.9	43.3	0.0	0.0	0.0
65.9	77.1	43.3	0.0	0.0	0.0
43.3	43.3	130.9	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
0.0	0.0	0.0	0.0	0.0	43.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.738	5.605	5.605	8.263	90.0	90.0	120.0
DFT	18.313	5.552	5.552	8.233	90.0	90.0	120.0

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

1	2	3	4	5	6
52.2	26.2	17.4	0.0	0.0	0.0
26.2	52.2	17.4	0.0	0.0	0.0
17.4	17.4	54.4	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.388	4.986	4.986	7.27	90.0	90.0	120.0
DFT	16.335	4.876	4.876	7.141	90.0	90.0	120.0

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

1	2	3	4	5	6
83.2	37.5	18.2	0.0	0.0	0.0
37.5	83.2	18.2	0.0	0.0	0.0
18.2	18.2	111.1	0.0	0.0	0.0
0.0	0.0	0.0	-27.4	0.0	0.0
0.0	0.0	0.0	0.0	-27.4	0.0
0.0	0.0	0.0	0.0	0.0	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.418	6.272	6.272	6.272	90.0	90.0	90.0
DFT	15.489	6.281	6.281	6.281	90.0	90.0	90.0

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

1	2	3	4	5	6
98.1	82.1	82.1	0.0	0.0	0.0
82.1	98.1	82.1	0.0	0.0	0.0
82.1	82.1	98.1	0.0	0.0	0.0
0.0	0.0	0.0	43.2	0.0	0.0
0.0	0.0	0.0	0.0	43.2	0.0
0.0	0.0	0.0	0.0	0.0	43.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.924	5.662	5.662	9.177	90.0	90.0	120.0
DFT	16.755	5.751	5.751	9.359	90.0	90.0	120.0

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

1	2	3	4	5	6
33.6	28.8	2.2	0.0	0.0	0.0
28.8	33.6	2.2	0.0	0.0	0.0
2.2	2.2	69.8	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	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.911	4.694	4.694	12.278	90.0	90.0	90.0
DFT	16.124	4.565	4.565	12.379	90.0	90.0	90.0

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

1	2	3	4	5	6
42.3	-35.2	1.3	0.0	0.0	0.0
-35.2	42.3	1.3	0.0	0.0	0.0
1.3	1.3	33.6	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	-2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.048	2.828	2.828	4.014	90.0	90.0	90.0
DFT	16.028	2.781	2.781	4.146	90.0	90.0	90.0

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

1	2	3	4	5	6
84.9	26.8	48.0	0.0	0.0	0.0
26.8	84.9	48.0	0.0	0.0	0.0
48.0	48.0	81.2	0.0	0.0	0.0
0.0	0.0	0.0	32.1	0.0	0.0
0.0	0.0	0.0	0.0	32.1	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.425	6.273	6.273	6.273	90.0	90.0	90.0
DFT	16.215	6.378	6.378	6.378	90.0	90.0	90.0

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

1	2	3	4	5	6
31.6	47.7	47.7	0.0	0.0	0.0
47.7	31.6	47.7	0.0	0.0	0.0
47.7	47.7	31.6	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	5.9