pair-52 (Ag-Ba-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	Ag
0.3333	-0.2866	icsd-655706-01-[Cu2Te(HT)]
0.5	-0.272	icsd-262070-01-[AlLi(hP8)]
0.6	-0.2291	icsd-639227-10-[Si2U3]
1.0	0.0	Ba

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-59586-10-[Pd5Th3]	-2.53956	-2.5418
icsd-42773-01-[IrGe4]	-2.52576	-2.52958
icsd-610464-01-[PbClF/Cu2Sb]	-2.51421	-2.51261
icsd-625334-10-[Laves(2H)-MgZn2]	-2.50855	-2.50844
icsd-58745-10-[Fe6Ge6Mg]	-2.50511	-2.50772
icsd-104506-10-[Ni3Sn]	-2.50465	-2.50483
icsd-260285-10-[UCl3]	-2.50464	-2.50485
icsd-648748-01-[Pd4Se]	-2.50094	-2.50041
icsd-107998-01-[MoNi4]	-2.50086	-2.50028
icsd-409859-01-[La2Sb]	-2.50054	-2.50065
icsd-246555-01-[Co2Nd]	-2.48146	-2.4817
icsd-58471-10-[CuZr2]	-2.4588	-2.45833
icsd-58607-01-[Au2Ti]	-2.4588	-2.45834
icsd-652553-01-[AlCr2-MoSi2]	-2.45879	-2.45833
icsd-239-01-[Cu3Se2]	-2.45414	-2.45518
icsd-105726-10-[Pd5Ti3]	-2.45053	-2.45078
icsd-629380-01-[Al3Os2]	-2.44729	-2.44726
icsd-635642-10-[Hg5Mn2]	-2.44278	-2.45717
icsd-103995-10-[Ga3Ti2]	-2.44264	-2.44329
icsd-633467-01-[FeSe(tP2)]	-2.44132	-2.44078
icsd-108707-01-[HgMn]	-2.44132	-2.44078
icsd-59508-01-[AuCu]	-2.44132	-2.44078
icsd-42428-01-[Fe3Pt]	-2.44131	-2.44068
icsd-650527-01-[CsCl]	-2.44131	-2.44079
icsd-102712-01-[CoU]	-2.44121	-2.44063
icsd-106325-01-[BiIn]	-2.4411	-2.44057
icsd-69557-01-[CdI2(hP9)]	-2.43339	-2.43339
icsd-639879-01-[In5In4]	-2.42094	-2.42856
icsd-649037-10-[Ni3Ti]	-2.41757	-2.4294
icsd-150584-01-[Fe13Ge3]	-2.41728	-2.41552
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.41258	-2.41134
icsd-16606-10-[Nb3Te4]	-2.41257	-2.41075
icsd-30446-10-[Fe2B]	-2.40898	-2.40873
icsd-643301-10-[Au3Cd]	-2.40185	-2.40199
icsd-416747-10-[Al3Zr]	-2.40185	-2.40188
icsd-640726-01-[CuSmP2]	-2.40182	-2.40189
icsd-161133-01-[Fe2Si(HT)]	-2.40018	-2.39864
icsd-105948-10-[InNi2]	-2.40018	-2.39864
icsd-69199-10-[U3Si]	-2.3993	-2.4033
icsd-155842-01-[Co5Fe11]	-2.39796	-2.39265
icsd-100654-01-[BiSe]	-2.39561	-2.39742
icsd-659829-10-[Al2Li3]	-2.39237	-2.39195
icsd-188260-01-[Heusler-AlCu2Mn]	-2.38998	-2.38994
icsd-189695-10-[CuHg2Ti]	-2.38998	-2.38994
icsd-105191-10-[Al3Ti]	-2.38996	-2.3899
icsd-420250-10-[LiPd2Tl]	-2.38996	-2.3899
icsd-626692-01-[Nickeline-NiAs]	-2.38643	-2.38744
icsd-168897-01-[LaI]	-2.38643	-2.38744
icsd-611618-01-[TiAs]	-2.38335	-2.38262
icsd-618702-01-[ScTe]	-2.38333	-2.38261
icsd-181788-01-[NaCl]	-2.37988	-2.37995
icsd-42472-01-[CoO]	-2.37988	-2.37991
icsd-639037-01-[HgIn]	-2.37985	-2.37987
icsd-659806-01-[GeTe(subcell)]	-2.37985	-2.37987
icsd-52294-01-[GeTe(supercell)]	-2.37985	-2.37987
icsd-635060-01-[Fersilicite-FeSi]	-2.37928	-2.37924
icsd-16504-10-[CrSi2]	-2.37331	-2.37553
icsd-105521-01-[Al5W]	-2.36747	-2.36673
icsd-629406-01-[Cu4Ti3]	-2.36522	-2.36463
icsd-639227-10-[Si2U3]	-2.36404	-2.36707
icsd-5258-10-[FeSi2]	-2.35732	-2.35598
icsd-185626-01-[Al3Ni2]	-2.34124	-2.34585
icsd-629380-10-[Al3Os2]	-2.3396	-2.33838
icsd-161109-01-[CoSn]	-2.33784	-2.339
icsd-639879-10-[In5In4]	-2.33755	-2.3378
icsd-639227-01-[Si2U3]	-2.32695	-2.32467
icsd-106786-01-[Hg2Pt]	-2.32058	-2.32143
icsd-55492-01-[BaPt]	-2.31933	-2.3217
icsd-659856-01-[LiPt]	-2.31905	-2.31976
icsd-644708-01-[WC]	-2.31905	-2.31976
icsd-73839-01-[Ni3S2]	-2.31544	-2.32094
icsd-105726-01-[Pd5Ti3]	-2.31266	-2.31184
icsd-16606-01-[Nb3Te4]	-2.30994	-2.32292
icsd-97006-01-[InMg2]	-2.3047	-2.30494
icsd-185626-10-[Al3Ni2]	-2.30436	-2.31046
icsd-105636-01-[PbU]	-2.28465	-2.2833
icsd-611457-01-[NbAs]	-2.2846	-2.28331
icsd-103995-01-[Ga3Ti2]	-2.28302	-2.28433
icsd-609153-10-[AlPt3]	-2.27981	-2.27779
icsd-181127-01-[Auricupride-AuCu3]	-2.27981	-2.27779
icsd-648572-10-[CuInPt2]	-2.27981	-2.27778
icsd-99787-01-[Fe3Pt]	-2.27979	-2.27777
icsd-629406-10-[Cu4Ti3]	-2.27936	-2.28398
icsd-58607-10-[Au2Ti]	-2.26609	-2.26645
icsd-652553-10-[AlCr2-MoSi2]	-2.26609	-2.26645
icsd-58471-01-[CuZr2]	-2.26607	-2.26645
icsd-618295-01-[MoC1-x]	-2.25582	-2.2557
icsd-30446-01-[Fe2B]	-2.25372	-2.25145
icsd-635208-01-[CoGa3]	-2.23996	-2.24401
icsd-611176-01-[Fe2P]	-2.23968	-2.23568
icsd-167735-01-[Ru2B3]	-2.23603	-2.23598
icsd-103775-01-[NaTl]	-2.2339	-2.23385
icsd-240119-01-[AlLi]	-2.2339	-2.23393
icsd-409859-10-[La2Sb]	-2.21248	-2.21132
icsd-638227-10-[Fluorite-CaF2]	-2.20566	-2.20554
icsd-248490-10-[Pt2Si]	-2.20563	-2.2055
icsd-169457-10-[ZrH2]	-2.20562	-2.2055
icsd-610464-10-[PbClF/Cu2Sb]	-2.20286	-2.20466
icsd-69557-10-[CdI2(hP9)]	-2.19975	-2.20298
icsd-5258-01-[FeSi2]	-2.18976	-2.18943
icsd-106786-10-[Hg2Pt]	-2.18822	-2.18634
icsd-59586-01-[Pd5Th3]	-2.18004	-2.18102
icsd-169457-01-[ZrH2]	-2.16878	-2.16809
icsd-638227-01-[Fluorite-CaF2]	-2.16875	-2.16797
icsd-248490-01-[Pt2Si]	-2.16871	-2.16805
icsd-161133-10-[Fe2Si(HT)]	-2.15518	-2.15546
icsd-105948-01-[InNi2]	-2.15518	-2.15546
icsd-239-10-[Cu3Se2]	-2.15375	-2.1551
icsd-635208-10-[CoGa3]	-2.11696	-2.12109
icsd-262070-01-[AlLi(hP8)]	-2.11136	-2.11178
icsd-107998-10-[MoNi4]	-2.08698	-2.0889
icsd-155842-10-[Co5Fe11]	-2.07898	-2.07696
icsd-648748-10-[Pd4Se]	-2.07731	-2.07658
icsd-16504-01-[CrSi2]	-2.06527	-2.06253
icsd-659829-01-[Al2Li3]	-2.06155	-2.06383
icsd-655706-01-[Cu2Te(HT)]	-2.05668	-2.05725
icsd-167735-10-[Ru2B3]	-2.04731	-2.05045
icsd-42773-10-[IrGe4]	-2.04695	-2.03979
icsd-635642-01-[Hg5Mn2]	-2.02546	-2.028
icsd-260285-01-[UCl3]	-1.98417	-1.9811
icsd-104506-01-[Ni3Sn]	-1.98408	-1.98111
icsd-97006-10-[InMg2]	-1.97494	-1.97489
icsd-649037-01-[Ni3Ti]	-1.9735	-1.96971
icsd-69199-01-[U3Si]	-1.96181	-1.9605
icsd-181127-10-[Auricupride-AuCu3]	-1.96154	-1.96047
icsd-99787-10-[Fe3Pt]	-1.96153	-1.96047
icsd-648572-01-[CuInPt2]	-1.96153	-1.96047
icsd-609153-01-[AlPt3]	-1.96152	-1.96048
icsd-416747-01-[Al3Zr]	-1.96147	-1.96621
icsd-640726-10-[CuSmP2]	-1.96117	-1.96609
icsd-643301-01-[Au3Cd]	-1.96034	-1.96615
icsd-424636-10-[MnGa4]	-1.94756	-1.94857
icsd-108762-10-[Hg4Pt]	-1.94756	-1.94857
icsd-639148-10-[NiHg4]	-1.94756	-1.94857
icsd-420250-01-[LiPd2Tl]	-1.94723	-1.94434
icsd-105191-01-[Al3Ti]	-1.94723	-1.94434
icsd-73839-10-[Ni3S2]	-1.91457	-1.91442
icsd-188260-10-[Heusler-AlCu2Mn]	-1.9134	-1.91132
icsd-189695-01-[CuHg2Ti]	-1.91339	-1.91132
icsd-150584-10-[Fe13Ge3]	-1.89294	-1.88906
icsd-105521-10-[Al5W]	-1.87406	-1.8741
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.78906	-1.78868
icsd-625334-01-[Laves(2H)-MgZn2]	-1.75811	-1.75683
icsd-655706-10-[Cu2Te(HT)]	-1.75669	-1.74459
icsd-58745-01-[Fe6Ge6Mg]	-1.67868	-1.66939
icsd-108762-01-[Hg4Pt]	-1.62104	-1.62111
icsd-424636-01-[MnGa4]	-1.62104	-1.62111
icsd-639148-01-[NiHg4]	-1.62104	-1.62111
icsd-246555-10-[Co2Nd]	-1.56541	-1.56367

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.399	8.274	8.274	8.274	90.0	90.0	90.0
DFT	35.186	8.257	8.257	8.257	90.0	90.0	90.0

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

1	2	3	4	5	6
66.9	31.6	31.6	0.0	0.0	0.0
31.6	66.9	31.6	0.0	0.0	0.0
31.6	31.6	66.9	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 (InNi2(B82)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.061	6.356	6.356	6.187	90.0	90.0	135.77
DFT	30.908	5.656	5.656	6.694	90.0	90.0	120.0

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

1	2	3	4	5	6
64.3	39.7	24.9	0.0	0.0	0.9
39.7	64.3	30.0	0.0	0.0	-0.9
24.9	30.0	45.8	0.0	0.0	2.5
0.0	0.0	0.0	21.4	5.9	0.0
0.0	0.0	0.0	5.9	9.2	0.0
0.9	-0.9	2.5	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.911	4.712	4.712	4.36	90.0	90.0	120.0
DFT	41.041	4.653	4.653	4.378	90.0	90.0	120.0

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

1	2	3	4	5	6
22.1	13.8	11.0	0.0	0.0	0.0
13.8	22.1	11.0	0.0	0.0	0.0
11.0	11.0	21.1	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.076	6.817	6.817	5.397	90.0	90.0	90.0
DFT	25.055	6.811	6.811	5.4	90.0	90.0	90.0

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

1	2	3	4	5	6
72.9	39.7	31.5	0.0	0.0	0.0
39.7	72.9	31.5	0.0	0.0	0.0
31.5	31.5	83.2	0.0	0.0	0.0
0.0	0.0	0.0	-20.7	0.0	0.0
0.0	0.0	0.0	0.0	-20.7	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.623	5.525	5.525	12.741	90.0	90.0	90.0
DFT	47.038	5.435	5.435	12.738	90.0	90.0	90.0

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

1	2	3	4	5	6
-56.0	66.9	1.3	0.0	0.0	0.0
66.9	-56.0	1.3	0.0	0.0	0.0
1.3	1.3	7.4	0.0	0.0	0.0
0.0	0.0	0.0	5.0	0.0	0.0
0.0	0.0	0.0	0.0	5.0	0.0
0.0	0.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.399	4.137	4.137	4.137	90.0	90.0	90.0
DFT	35.213	4.13	4.13	4.13	90.0	90.0	90.0

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

1	2	3	4	5	6
66.9	31.6	31.6	0.0	0.0	0.0
31.6	66.9	31.6	0.0	0.0	0.0
31.6	31.6	66.9	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 (AuCu3(L12)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.145	4.771	4.771	4.771	90.0	90.0	90.0
DFT	27.352	4.783	4.783	4.783	90.0	90.0	90.0

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

1	2	3	4	5	6
38.3	16.6	16.6	0.0	0.0	0.0
16.6	38.3	16.6	0.0	0.0	0.0
16.6	16.6	38.3	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.04	4.87	4.87	7.852	90.0	90.0	90.0
DFT	30.934	4.856	4.856	7.87	90.0	90.0	90.0

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

1	2	3	4	5	6
42.0	15.8	18.2	0.0	0.0	0.0
15.8	42.0	18.2	0.0	0.0	0.0
18.2	18.2	24.2	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.641	5.221	5.221	29.14	90.0	90.0	90.0
DFT	50.04	5.41	5.41	27.355	90.0	90.0	90.0

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

1	2	3	4	5	6
16.1	23.2	14.6	0.0	0.0	0.0
23.2	16.1	14.6	0.0	0.0	0.0
14.6	14.6	38.5	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	10.2	0.0
0.0	0.0	0.0	0.0	0.0	17.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.12	6.903	6.903	6.903	90.0	90.0	90.0
DFT	41.093	6.902	6.902	6.902	90.0	90.0	90.0

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

1	2	3	4	5	6
47.3	6.5	6.5	0.0	0.0	0.0
6.5	47.3	6.5	0.0	0.0	0.0
6.5	6.5	47.3	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	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.348	9.23	9.23	4.149	90.0	90.0	90.0
DFT	37.129	9.161	9.161	4.424	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	27.9	15.8	0.0	0.0	0.0
27.9	30.1	15.8	0.0	0.0	0.0
15.8	15.8	24.9	0.0	0.0	0.0
0.0	0.0	0.0	7.8	0.0	0.0
0.0	0.0	0.0	0.0	7.8	0.0
0.0	0.0	0.0	0.0	0.0	18.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.069	7.331	7.331	4.825	90.0	90.0	120.0
DFT	27.986	7.303	7.303	4.847	90.0	90.0	120.0

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

1	2	3	4	5	6
40.4	29.4	30.2	0.0	0.0	0.0
29.4	40.4	30.2	0.0	0.0	0.0
30.2	30.2	66.6	0.0	0.0	0.0
0.0	0.0	0.0	12.4	0.0	0.0
0.0	0.0	0.0	0.0	12.4	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.142	5.067	16.293	9.407	90.0	90.0	90.0
DFT	43.408	5.197	16.236	9.261	90.0	90.0	90.0

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

1	2	3	4	5	6
27.1	14.9	14.9	0.0	0.0	0.0
14.9	20.4	15.2	0.0	0.0	0.0
14.9	15.2	20.4	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	12.8	0.0
0.0	0.0	0.0	0.0	0.0	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.85	5.278	5.278	9.23	90.0	90.0	90.0
DFT	44.64	5.403	5.403	9.175	90.0	90.0	90.0

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

1	2	3	4	5	6
25.1	15.4	8.7	0.0	0.0	0.0
15.4	25.1	8.7	0.0	0.0	0.0
8.7	8.7	26.2	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.013	11.27	8.428	4.331	90.0	90.0	97.2
DFT	45.785	8.138	8.138	6.387	90.0	90.0	120.0

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

1	2	3	4	5	6
24.3	14.6	16.3	0.0	0.0	4.7
14.6	31.2	8.8	0.0	0.0	-0.7
16.3	8.8	31.6	0.0	0.0	0.4
0.0	0.0	0.0	6.0	2.6	0.0
0.0	0.0	0.0	2.6	9.4	0.0
4.7	-0.7	0.4	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.798	8.133	8.133	11.394	90.0	90.0	120.0
DFT	46.304	8.121	8.121	12.973	90.0	90.0	120.0

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

1	2	3	4	5	6
19.9	8.0	8.5	0.0	0.0	0.2
8.0	19.9	8.5	0.0	0.0	0.0
8.5	8.5	18.0	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.2	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.834	10.973	10.973	4.222	90.0	90.0	90.0
DFT	51.398	10.977	10.977	4.266	90.0	90.0	90.0

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

1	2	3	4	5	6
19.6	11.9	5.2	0.0	0.0	3.7
11.9	19.6	5.2	0.0	0.0	-3.7
5.2	5.2	31.7	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
3.7	-3.7	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.947	6.135	6.135	9.919	90.0	90.0	120.0
DFT	27.088	6.195	6.195	9.78	90.0	90.0	120.0

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

1	2	3	4	5	6
46.8	19.0	36.7	0.0	0.0	0.0
19.0	46.8	36.7	0.0	0.0	0.0
36.7	36.7	65.3	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.68	5.787	5.787	14.175	90.0	90.0	120.0
DFT	41.848	6.674	6.674	9.762	90.0	90.0	120.0

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

1	2	3	4	5	6
37.9	20.3	26.7	9.1	0.0	0.0
20.3	37.9	26.7	-9.1	0.0	0.0
26.7	26.7	31.5	0.0	0.0	0.0
9.1	-9.1	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	9.1
0.0	0.0	0.0	0.0	9.1	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.267	8.914	8.914	8.914	90.0	90.0	90.0
DFT	43.194	8.841	8.841	8.841	90.0	90.0	90.0

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

1	2	3	4	5	6
23.8	8.3	8.3	0.0	0.0	0.0
8.3	23.8	8.3	0.0	0.0	0.0
8.3	8.3	23.8	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	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.996	7.846	7.846	8.082	90.0	90.0	145.47
DFT	41.645	6.061	6.061	7.855	90.0	90.0	120.0

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

1	2	3	4	5	6
24.4	15.0	10.9	0.0	0.0	4.9
15.0	30.7	14.0	0.0	0.0	-2.8
10.9	14.0	24.5	0.0	0.0	1.1
0.0	0.0	0.0	7.2	2.1	0.0
0.0	0.0	0.0	2.1	1.1	0.0
4.9	-2.8	1.1	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.526	5.584	5.584	5.584	90.0	90.0	90.0
DFT	47.263	5.739	5.739	5.739	90.0	90.0	90.0

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

1	2	3	4	5	6
8.5	5.1	5.1	0.0	0.0	0.0
5.1	8.5	5.1	0.0	0.0	0.0
5.1	5.1	8.5	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.366	5.095	5.095	7.005	90.0	90.0	120.0
DFT	41.028	5.09	5.09	7.314	90.0	90.0	120.0

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

1	2	3	4	5	6
52.0	27.9	36.1	0.0	0.0	0.0
27.9	52.0	36.1	0.0	0.0	0.0
36.1	36.1	51.3	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.406	4.859	4.859	8.949	90.0	90.0	90.0
DFT	26.934	5.332	5.332	7.578	90.0	90.0	90.0

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

1	2	3	4	5	6
35.1	35.2	28.4	0.0	0.0	0.0
35.2	35.1	28.4	0.0	0.0	0.0
28.4	28.4	58.9	0.0	0.0	0.0
0.0	0.0	0.0	-69.2	0.0	0.0
0.0	0.0	0.0	0.0	-69.3	0.0
0.0	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.317	9.232	9.232	4.848	90.0	90.0	90.0
DFT	40.585	9.043	9.043	4.963	90.0	90.0	90.0

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

1	2	3	4	5	6
28.8	14.6	23.3	0.0	0.0	0.0
14.6	28.8	23.3	0.0	0.0	0.0
23.3	23.3	41.8	0.0	0.0	0.0
0.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.573	8.427	8.427	9.087	90.0	90.0	120.0
DFT	58.825	10.623	10.623	7.223	90.0	90.0	120.0

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

1	2	3	4	5	6
42.9	26.1	16.2	0.0	0.0	0.0
26.1	42.9	16.2	0.0	0.0	0.0
16.2	16.2	22.5	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.897	6.379	4.881	10.058	90.0	83.39	112.49
DFT	30.2	5.916	5.916	8.969	90.0	90.0	120.0

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

1	2	3	4	5	6
55.2	27.7	28.4	-2.4	-3.2	-0.8
27.7	63.9	27.3	0.5	-1.4	-3.4
28.4	27.3	42.1	-0.3	-0.6	0.6
-2.4	0.5	-0.3	13.2	-0.5	0.4
-3.2	-1.4	-0.6	-0.5	12.3	-2.0
-0.8	-3.4	0.6	0.4	-2.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.481	7.871	7.871	7.871	90.0	90.0	90.0
DFT	30.499	7.873	7.873	7.873	90.0	90.0	90.0

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

1	2	3	4	5	6
30.0	29.1	29.1	0.0	0.0	0.0
29.1	30.0	29.1	0.0	0.0	0.0
29.1	29.1	30.0	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.951	7.395	7.395	9.443	90.0	90.0	120.0
DFT	27.446	7.456	7.456	9.121	90.0	90.0	120.0

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

1	2	3	4	5	6
43.7	27.3	38.6	0.0	0.0	0.0
27.3	43.7	38.6	0.0	0.0	0.0
38.6	38.6	63.2	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.042	4.281	4.281	24.484	90.0	90.0	90.0
DFT	28.07	4.261	4.261	24.736	90.0	90.0	90.0

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

1	2	3	4	5	6
34.0	26.4	20.5	0.0	0.0	0.0
26.4	34.0	20.5	0.0	0.0	0.0
20.5	20.5	36.6	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	7.9	0.0
0.0	0.0	0.0	0.0	0.0	13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.399	4.137	4.137	4.137	90.0	90.0	90.0
DFT	35.24	4.134	4.134	4.124	90.0	90.0	90.0

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

1	2	3	4	5	6
66.9	31.6	31.6	0.0	0.0	0.0
31.6	66.9	31.6	0.0	0.0	0.0
31.6	31.6	66.9	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 (AlCu2Mn(L21)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.291	7.587	7.587	7.587	90.0	90.0	90.0
DFT	26.946	7.555	7.555	7.555	90.0	90.0	90.0

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

1	2	3	4	5	6
32.0	39.6	39.6	0.0	0.0	0.0
39.6	32.0	39.6	0.0	0.0	0.0
39.6	39.6	32.0	0.0	0.0	0.0
0.0	0.0	0.0	-39.7	0.0	0.0
0.0	0.0	0.0	0.0	-39.7	0.0
0.0	0.0	0.0	0.0	0.0	-39.7