pair-49 (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
0.3333	-0.1767	icsd-58607-01-[Au2Ti]
0.3333	-0.1767	icsd-58471-10-[CuZr2]
0.3333	-0.1767	icsd-652553-01-[AlCr2-MoSi2]
0.4	-0.2117	icsd-629380-01-[Al3Os2]
0.5	-0.2619	icsd-102712-01-[CoU]
0.5	-0.2619	icsd-108707-01-[HgMn]
0.5	-0.2619	icsd-633467-01-[FeSe(tP2)]
0.5	-0.2619	icsd-59508-01-[AuCu]
0.5	-0.2619	icsd-106325-01-[BiIn]
0.5	-0.2619	icsd-650527-01-[CsCl]
0.75	-0.1737	icsd-105191-01-[Al3Ti]
0.75	-0.1737	icsd-420250-01-[LiPd2Tl]
0.8	-0.1423	icsd-107998-10-[MoNi4]
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]	-2.471	-2.46822
icsd-107998-10-[MoNi4]	-2.4633	-2.46133
icsd-420250-01-[LiPd2Tl]	-2.44365	-2.44343
icsd-105191-01-[Al3Ti]	-2.44365	-2.44343
icsd-643301-01-[Au3Cd]	-2.44017	-2.44602
icsd-640726-10-[CuSmP2]	-2.44016	-2.44601
icsd-416747-01-[Al3Zr]	-2.44014	-2.44601
icsd-181127-10-[Auricupride-AuCu3]	-2.43884	-2.43964
icsd-99787-10-[Fe3Pt]	-2.43883	-2.43964
icsd-648572-01-[CuInPt2]	-2.43883	-2.43964
icsd-69199-01-[U3Si]	-2.43883	-2.43919
icsd-609153-01-[AlPt3]	-2.43883	-2.43926
icsd-97006-10-[InMg2]	-2.43693	-2.43998
icsd-649037-01-[Ni3Ti]	-2.43635	-2.4419
icsd-150584-10-[Fe13Ge3]	-2.43464	-2.43543
icsd-260285-01-[UCl3]	-2.43373	-2.44205
icsd-104506-01-[Ni3Sn]	-2.43369	-2.44205
icsd-58745-01-[Fe6Ge6Mg]	-2.40496	-2.38589
icsd-189695-01-[CuHg2Ti]	-2.40133	-2.41763
icsd-188260-10-[Heusler-AlCu2Mn]	-2.40133	-2.41763
icsd-155842-10-[Co5Fe11]	-2.38322	-2.3824
icsd-58607-10-[Au2Ti]	-2.36852	-2.37092
icsd-652553-10-[AlCr2-MoSi2]	-2.36849	-2.37093
icsd-58471-01-[CuZr2]	-2.3682	-2.37097
icsd-16504-01-[CrSi2]	-2.36333	-2.35757
icsd-105948-01-[InNi2]	-2.35499	-2.35691
icsd-161133-10-[Fe2Si(HT)]	-2.35499	-2.35691
icsd-42773-10-[IrGe4]	-2.35179	-2.35772
icsd-105726-01-[Pd5Ti3]	-2.34184	-2.3467
icsd-629380-10-[Al3Os2]	-2.32739	-2.33102
icsd-103995-01-[Ga3Ti2]	-2.32449	-2.32566
icsd-59586-01-[Pd5Th3]	-2.30421	-2.30516
icsd-611176-01-[Fe2P]	-2.30108	-2.30615
icsd-639879-10-[In5In4]	-2.29441	-2.29135
icsd-625334-01-[Laves(2H)-MgZn2]	-2.28167	-2.28007
icsd-659829-01-[Al2Li3]	-2.28147	-2.27818
icsd-635642-01-[Hg5Mn2]	-2.27883	-2.28088
icsd-246555-10-[Co2Nd]	-2.27792	-2.27942
icsd-106325-01-[BiIn]	-2.2738	-2.27099
icsd-102712-01-[CoU]	-2.27372	-2.27055
icsd-59508-01-[AuCu]	-2.27368	-2.27129
icsd-108707-01-[HgMn]	-2.27368	-2.27129
icsd-633467-01-[FeSe(tP2)]	-2.27368	-2.27129
icsd-650527-01-[CsCl]	-2.27354	-2.27131
icsd-648748-10-[Pd4Se]	-2.27103	-2.26942
icsd-610464-10-[PbClF/Cu2Sb]	-2.27044	-2.26212
icsd-409859-10-[La2Sb]	-2.26795	-2.26228
icsd-69557-10-[CdI2(hP9)]	-2.26642	-2.2676
icsd-629406-10-[Cu4Ti3]	-2.23765	-2.2572
icsd-611457-01-[NbAs]	-2.22725	-2.23258
icsd-105636-01-[PbU]	-2.22724	-2.23259
icsd-618295-01-[MoC1-x]	-2.22112	-2.22302
icsd-635060-01-[Fersilicite-FeSi]	-2.21029	-2.21626
icsd-639227-10-[Si2U3]	-2.20339	-2.19738
icsd-30446-01-[Fe2B]	-2.19985	-2.20105
icsd-167735-10-[Ru2B3]	-2.1907	-2.19488
icsd-5258-01-[FeSi2]	-2.18843	-2.18825
icsd-103775-01-[NaTl]	-2.16346	-2.16318
icsd-240119-01-[AlLi]	-2.16346	-2.16317
icsd-185626-10-[Al3Ni2]	-2.15743	-2.13999
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.15211	-2.15162
icsd-644708-01-[WC]	-2.14934	-2.1535
icsd-659856-01-[LiPt]	-2.14931	-2.1535
icsd-626692-01-[Nickeline-NiAs]	-2.14523	-2.1444
icsd-168897-01-[LaI]	-2.14521	-2.1444
icsd-611618-01-[TiAs]	-2.14439	-2.14416
icsd-618702-01-[ScTe]	-2.14438	-2.14416
icsd-659806-01-[GeTe(subcell)]	-2.14299	-2.14407
icsd-639037-01-[HgIn]	-2.14299	-2.14407
icsd-52294-01-[GeTe(supercell)]	-2.14298	-2.14406
icsd-239-10-[Cu3Se2]	-2.12127	-2.12615
icsd-629380-01-[Al3Os2]	-2.12014	-2.12072
icsd-100654-01-[BiSe]	-2.11879	-2.11965
icsd-103995-10-[Ga3Ti2]	-2.11741	-2.1205
icsd-635208-10-[CoGa3]	-2.11499	-2.13547
icsd-16606-10-[Nb3Te4]	-2.11125	-2.11674
icsd-655706-10-[Cu2Te(HT)]	-2.10795	-2.10752
icsd-639879-01-[In5In4]	-2.09657	-2.09867
icsd-639227-01-[Si2U3]	-2.09635	-2.10085
icsd-629406-01-[Cu4Ti3]	-2.08701	-2.10861
icsd-105726-10-[Pd5Ti3]	-2.0813	-2.08264
icsd-169457-10-[ZrH2]	-2.08006	-2.08038
icsd-248490-10-[Pt2Si]	-2.0797	-2.08035
icsd-638227-10-[Fluorite-CaF2]	-2.07966	-2.0801
icsd-106786-10-[Hg2Pt]	-2.07871	-2.0751
icsd-262070-01-[AlLi(hP8)]	-2.07852	-2.07748
icsd-73839-10-[Ni3S2]	-2.07642	-2.07135
icsd-185626-01-[Al3Ni2]	-2.07096	-2.06802
icsd-16606-01-[Nb3Te4]	-2.06176	-2.06394
icsd-55492-01-[BaPt]	-2.05805	-2.05795
icsd-59586-10-[Pd5Th3]	-2.04885	-2.04574
icsd-659829-10-[Al2Li3]	-2.04237	-2.04277
icsd-58471-10-[CuZr2]	-2.01547	-2.01869
icsd-652553-01-[AlCr2-MoSi2]	-2.0154	-2.01869
icsd-58607-01-[Au2Ti]	-2.01528	-2.01867
icsd-105948-10-[InNi2]	-2.01296	-2.01992
icsd-161133-01-[Fe2Si(HT)]	-2.01296	-2.01992
icsd-611176-10-[Fe2P]	-2.01259	-2.01995
icsd-30446-10-[Fe2B]	-2.00593	-2.00628
icsd-239-01-[Cu3Se2]	-1.98753	-1.97987
icsd-424636-10-[MnGa4]	-1.98032	-1.97988
icsd-639148-10-[NiHg4]	-1.98018	-1.97967
icsd-108762-10-[Hg4Pt]	-1.98018	-1.97967
icsd-16504-10-[CrSi2]	-1.97013	-1.96333
icsd-155842-01-[Co5Fe11]	-1.95864	-1.9632
icsd-409859-01-[La2Sb]	-1.94451	-1.93625
icsd-181788-01-[NaCl]	-1.94385	-1.94524
icsd-42472-01-[CoO]	-1.94384	-1.94457
icsd-610464-01-[PbClF/Cu2Sb]	-1.94331	-1.93968
icsd-69557-01-[CdI2(hP9)]	-1.92962	-1.92265
icsd-161109-01-[CoSn]	-1.90806	-1.91263
icsd-638227-01-[Fluorite-CaF2]	-1.90269	-1.90226
icsd-248490-01-[Pt2Si]	-1.90269	-1.90214
icsd-169457-01-[ZrH2]	-1.90267	-1.90211
icsd-106786-01-[Hg2Pt]	-1.90103	-1.91208
icsd-260285-10-[UCl3]	-1.87647	-1.89322
icsd-104506-10-[Ni3Sn]	-1.87645	-1.89355
icsd-649037-10-[Ni3Ti]	-1.87475	-1.88259
icsd-69199-10-[U3Si]	-1.87366	-1.86725
icsd-609153-10-[AlPt3]	-1.87365	-1.86725
icsd-648572-10-[CuInPt2]	-1.87364	-1.86671
icsd-181127-01-[Auricupride-AuCu3]	-1.87364	-1.86671
icsd-99787-01-[Fe3Pt]	-1.87362	-1.8667
icsd-643301-10-[Au3Cd]	-1.86824	-1.86276
icsd-640726-01-[CuSmP2]	-1.86824	-1.86276
icsd-416747-10-[Al3Zr]	-1.86823	-1.86276
icsd-635642-10-[Hg5Mn2]	-1.86705	-1.85287
icsd-5258-10-[FeSi2]	-1.86451	-1.86389
icsd-420250-10-[LiPd2Tl]	-1.8609	-1.85728
icsd-105191-10-[Al3Ti]	-1.86088	-1.85728
icsd-188260-01-[Heusler-AlCu2Mn]	-1.85818	-1.86124
icsd-189695-10-[CuHg2Ti]	-1.85818	-1.86124
icsd-635208-01-[CoGa3]	-1.82163	-1.83704
icsd-107998-01-[MoNi4]	-1.8005	-1.79912
icsd-167735-01-[Ru2B3]	-1.7665	-1.77147
icsd-648748-01-[Pd4Se]	-1.76122	-1.76162
icsd-73839-01-[Ni3S2]	-1.76087	-1.77358
icsd-150584-01-[Fe13Ge3]	-1.75883	-1.75773
icsd-105521-01-[Al5W]	-1.73549	-1.74225
icsd-246555-01-[Co2Nd]	-1.72554	-1.72767
icsd-655706-01-[Cu2Te(HT)]	-1.7242	-1.72441
icsd-42773-01-[IrGe4]	-1.71743	-1.73764
icsd-625334-10-[Laves(2H)-MgZn2]	-1.71697	-1.71614
icsd-97006-01-[InMg2]	-1.66333	-1.6625
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.65113	-1.65115
icsd-424636-01-[MnGa4]	-1.60523	-1.60589
icsd-108762-01-[Hg4Pt]	-1.60523	-1.60589
icsd-639148-01-[NiHg4]	-1.60523	-1.60589
icsd-58745-10-[Fe6Ge6Mg]	-1.46377	-1.44637

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.687	6.687	6.687	6.687	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
66.0	55.4	55.4	0.0	0.0	0.0
55.4	66.0	55.4	0.0	0.0	0.0
55.4	55.4	66.0	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
0.0	0.0	0.0	0.0	0.0	34.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.976	4.805	4.805	5.996	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
102.1	63.5	44.9	0.0	0.0	0.0
63.5	102.1	44.9	0.0	0.0	0.0
44.9	44.9	105.7	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.063	3.141	3.141	4.461	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
74.3	45.9	45.6	0.0	0.0	0.0
45.9	74.3	45.6	0.0	0.0	0.0
45.6	45.6	105.6	0.0	0.0	0.0
0.0	0.0	0.0	26.2	0.0	0.0
0.0	0.0	0.0	0.0	26.2	0.0
0.0	0.0	0.0	0.0	0.0	14.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.14	8.041	8.041	3.27	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
61.9	26.3	36.7	0.0	0.0	15.6
26.3	61.9	36.7	0.0	0.0	-15.6
36.7	36.7	71.6	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
15.6	-15.6	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.047	4.177	4.177	8.275	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
86.1	57.0	58.2	0.0	0.0	0.0
57.0	86.1	58.2	0.0	0.0	0.0
58.2	58.2	86.8	0.0	0.0	0.0
0.0	0.0	0.0	35.9	0.0	0.0
0.0	0.0	0.0	0.0	35.9	0.0
0.0	0.0	0.0	0.0	0.0	31.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.687	3.343	3.343	3.343	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
66.0	55.4	55.4	0.0	0.0	0.0
55.4	66.0	55.4	0.0	0.0	0.0
55.4	55.4	66.0	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
0.0	0.0	0.0	0.0	0.0	34.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.615	4.353	4.353	4.353	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
70.4	48.8	48.8	0.0	0.0	0.0
48.8	70.4	48.8	0.0	0.0	0.0
48.8	48.8	70.4	0.0	0.0	0.0
0.0	0.0	0.0	27.8	0.0	0.0
0.0	0.0	0.0	0.0	27.8	0.0
0.0	0.0	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.958	4.16	4.16	7.266	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
47.1	42.1	29.8	0.0	0.0	0.0
42.1	47.1	29.8	0.0	0.0	0.0
29.8	29.8	74.7	0.0	0.0	0.0
0.0	0.0	0.0	0.2	0.0	0.0
0.0	0.0	0.0	0.0	0.2	0.0
0.0	0.0	0.0	0.0	0.0	29.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.053	4.189	4.189	16.459	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
90.0	57.0	58.6	0.0	0.0	0.0
57.0	90.0	58.6	0.0	0.0	0.0
58.6	58.6	81.4	0.0	0.0	0.0
0.0	0.0	0.0	36.2	0.0	0.0
0.0	0.0	0.0	0.0	36.2	0.0
0.0	0.0	0.0	0.0	0.0	32.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.909	5.328	5.328	5.328	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
74.9	45.2	45.2	0.0	0.0	0.0
45.2	74.9	45.2	0.0	0.0	0.0
45.2	45.2	74.9	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.924	7.803	7.803	3.272	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
81.7	45.4	57.0	0.0	0.0	0.0
45.4	81.7	57.0	0.0	0.0	0.0
57.0	57.0	99.4	0.0	0.0	0.0
0.0	0.0	0.0	34.9	0.0	0.0
0.0	0.0	0.0	0.0	34.9	0.0
0.0	0.0	0.0	0.0	0.0	20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.62	6.206	6.206	4.945	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
80.3	54.2	46.0	0.0	0.0	0.0
54.2	80.3	46.0	0.0	0.0	0.0
46.0	46.0	92.9	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	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.347	3.008	13.985	7.851	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
97.0	34.2	37.1	0.0	0.0	0.0
34.2	96.0	44.6	0.0	0.0	0.0
37.1	44.6	102.0	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	-28.1	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.482	4.136	4.136	6.832	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
67.3	43.5	46.8	0.0	0.0	0.0
43.5	67.3	46.8	0.0	0.0	0.0
46.8	46.8	93.3	0.0	0.0	0.0
0.0	0.0	0.0	-27.6	0.0	0.0
0.0	0.0	0.0	0.0	-27.6	0.0
0.0	0.0	0.0	0.0	0.0	32.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.003	5.894	5.894	4.787	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
109.7	61.5	43.8	0.0	0.0	0.0
61.5	109.7	43.8	0.0	0.0	0.0
43.8	43.8	92.7	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.066	5.895	5.895	9.606	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
110.0	60.0	45.9	0.0	0.0	0.0
60.0	110.0	45.9	0.0	0.0	0.0
45.9	45.9	107.0	0.0	0.0	0.0
0.0	0.0	0.0	21.3	0.0	0.0
0.0	0.0	0.0	0.0	21.3	0.0
0.0	0.0	0.0	0.0	0.0	25.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.271	8.049	8.049	3.252	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
83.1	43.6	42.5	0.0	0.0	0.0
43.6	83.1	42.5	0.0	0.0	0.0
42.5	42.5	79.0	0.0	0.0	0.0
0.0	0.0	0.0	23.4	0.0	0.0
0.0	0.0	0.0	0.0	23.4	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.887	6.53	6.53	4.194	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
95.4	50.3	53.4	0.0	0.0	-13.3
50.3	95.4	53.4	0.0	0.0	13.3
53.4	53.4	86.6	0.0	0.0	0.0
0.0	0.0	0.0	36.2	0.0	0.0
0.0	0.0	0.0	0.0	36.2	0.0
-13.3	13.3	0.0	0.0	0.0	30.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.946	5.357	5.357	9.63	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
77.2	44.7	43.2	0.0	0.0	0.0
44.7	77.2	43.2	0.0	0.0	0.0
43.2	43.2	88.5	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.201	5.057	5.057	7.395	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
112.4	51.9	33.7	0.0	0.0	0.0
51.9	112.4	33.7	0.0	0.0	0.0
33.7	33.7	107.0	0.0	0.0	0.0
0.0	0.0	0.0	-13.3	0.0	0.0
0.0	0.0	0.0	0.0	-13.3	0.0
0.0	0.0	0.0	0.0	0.0	30.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.953	6.598	6.598	6.598	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
61.2	77.8	77.8	0.0	0.0	0.0
77.8	61.2	77.8	0.0	0.0	0.0
77.8	77.8	61.2	0.0	0.0	0.0
0.0	0.0	0.0	40.2	0.0	0.0
0.0	0.0	0.0	0.0	40.2	0.0
0.0	0.0	0.0	0.0	0.0	40.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.18	4.706	4.706	5.686	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
109.1	67.8	50.0	0.0	0.0	0.0
67.8	109.1	50.0	0.0	0.0	0.0
50.0	50.0	145.5	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	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.119	4.169	4.169	4.169	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
94.3	61.3	61.3	0.0	0.0	0.0
61.3	94.3	61.3	0.0	0.0	0.0
61.3	61.3	94.3	0.0	0.0	0.0
0.0	0.0	0.0	36.3	0.0	0.0
0.0	0.0	0.0	0.0	36.3	0.0
0.0	0.0	0.0	0.0	0.0	36.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.106	3.134	3.134	8.985	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
68.0	41.8	32.2	0.0	0.0	0.0
41.8	68.0	32.2	0.0	0.0	0.0
32.2	32.2	92.2	0.0	0.0	0.0
0.0	0.0	0.0	23.4	0.0	0.0
0.0	0.0	0.0	0.0	23.4	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.62	4.302	4.302	8.914	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
58.7	59.5	51.5	0.0	0.0	0.0
59.5	58.7	51.5	0.0	0.0	0.0
51.5	51.5	79.1	0.0	0.0	0.0
0.0	0.0	0.0	23.0	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.0
0.0	0.0	0.0	0.0	0.0	30.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.653	8.901	7.082	3.118	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
59.3	39.0	37.4	0.0	0.0	0.0
39.0	98.1	45.6	0.0	0.0	0.0
37.4	45.6	87.9	0.0	0.0	0.0
0.0	0.0	0.0	21.1	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.849	5.545	5.545	8.944	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
55.7	32.1	47.8	29126.0	0.0	-0.3
32.1	55.7	47.8	29126.0	0.0	0.0
47.8	47.8	104.6	8110.6	0.0	0.0
29126.0	29126.0	8110.6	4.2	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
-0.3	0.0	0.0	0.0	0.0	20.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.074	5.243	5.243	7.589	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
93.1	57.6	45.3	0.0	0.0	0.0
57.6	93.1	45.3	0.0	0.0	0.0
45.3	45.3	114.7	0.0	0.0	0.0
0.0	0.0	0.0	-17.8	0.0	0.0
0.0	0.0	0.0	0.0	-17.8	0.0
0.0	0.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.74	6.693	6.693	6.693	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
62.7	74.8	74.8	0.0	0.0	0.0
74.8	62.7	74.8	0.0	0.0	0.0
74.8	74.8	62.7	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
0.0	0.0	0.0	0.0	0.0	38.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.619	6.18	6.18	9.974	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
82.0	49.6	41.8	0.0	0.0	0.0
49.6	82.0	41.8	0.0	0.0	0.0
41.8	41.8	91.7	0.0	0.0	0.0
0.0	0.0	0.0	15.0	0.0	0.0
0.0	0.0	0.0	0.0	15.0	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.585	4.339	4.339	17.494	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
65.7	54.4	51.3	0.0	0.0	0.0
54.4	65.7	51.3	0.0	0.0	0.0
51.3	51.3	68.7	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	25.6	0.0
0.0	0.0	0.0	0.0	0.0	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.687	3.343	3.343	3.343	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
66.0	55.4	55.4	0.0	0.0	0.0
55.4	66.0	55.4	0.0	0.0	0.0
55.4	55.4	66.0	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
0.0	0.0	0.0	0.0	0.0	34.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.911	6.83	6.83	6.83	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
67.9	58.9	58.9	0.0	0.0	0.0
58.9	67.9	58.9	0.0	0.0	0.0
58.9	58.9	67.9	0.0	0.0	0.0
0.0	0.0	0.0	33.2	0.0	0.0
0.0	0.0	0.0	0.0	33.2	0.0
0.0	0.0	0.0	0.0	0.0	33.2