gtinv-203 (Mg-Au-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	-0.505	icsd-611176-10-[Fe2P]
0.5	-0.6182	icsd-42428-01-[Fe3Pt]
0.5	-0.6182	icsd-102712-01-[CoU]
0.5	-0.6182	icsd-108707-01-[HgMn]
0.5	-0.6182	icsd-633467-01-[FeSe(tP2)]
0.5	-0.6182	icsd-59508-01-[AuCu]
0.5	-0.6182	icsd-106325-01-[BiIn]
0.5	-0.6182	icsd-650527-01-[CsCl]
0.5	-0.6182	icsd-262070-01-[AlLi(hP8)]
0.5	-0.6182	icsd-168897-01-[LaI]
0.5	-0.6182	icsd-659806-01-[GeTe(subcell)]
0.5	-0.6182	icsd-659856-01-[LiPt]
0.5	-0.6182	icsd-644708-01-[WC]
0.5	-0.6182	icsd-52294-01-[GeTe(supercell)]
0.5	-0.6182	icsd-626692-01-[Nickeline-NiAs]
0.5	-0.6182	icsd-639037-01-[HgIn]
0.6	-0.5385	icsd-629380-10-[Al3Os2]
0.75	-0.4137	icsd-640726-10-[CuSmP2]
0.75	-0.4137	icsd-643301-01-[Au3Cd]
0.75	-0.4137	icsd-416747-01-[Al3Zr]
0.8	-0.3341	icsd-107998-10-[MoNi4]
1.0	0.0	Au

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-643301-01-[Au3Cd]	-3.07121	-3.07162
icsd-640726-10-[CuSmP2]	-3.07121	-3.07161
icsd-416747-01-[Al3Zr]	-3.07121	-3.07161
icsd-260285-01-[UCl3]	-3.06913	-3.06942
icsd-104506-01-[Ni3Sn]	-3.06913	-3.06933
icsd-649037-01-[Ni3Ti]	-3.06806	-3.06786
icsd-107998-10-[MoNi4]	-3.06793	-3.06766
icsd-105191-01-[Al3Ti]	-3.0675	-3.06702
icsd-420250-01-[LiPd2Tl]	-3.0675	-3.06702
icsd-69199-01-[U3Si]	-3.05911	-3.05907
icsd-609153-01-[AlPt3]	-3.0591	-3.05902
icsd-99787-10-[Fe3Pt]	-3.0591	-3.0587
icsd-181127-10-[Auricupride-AuCu3]	-3.0591	-3.05869
icsd-648572-01-[CuInPt2]	-3.0591	-3.05869
icsd-105521-10-[Al5W]	-3.05176	-3.05151
icsd-188260-10-[Heusler-AlCu2Mn]	-3.02628	-3.02621
icsd-189695-01-[CuHg2Ti]	-3.02628	-3.02621
icsd-150584-10-[Fe13Ge3]	-3.02395	-3.02388
icsd-58607-10-[Au2Ti]	-3.00522	-3.00517
icsd-652553-10-[AlCr2-MoSi2]	-3.00515	-3.00511
icsd-58471-01-[CuZr2]	-3.00513	-3.00508
icsd-155842-10-[Co5Fe11]	-2.99809	-2.99776
icsd-161133-10-[Fe2Si(HT)]	-2.99804	-2.9982
icsd-105948-01-[InNi2]	-2.99804	-2.9982
icsd-97006-10-[InMg2]	-2.99591	-2.99602
icsd-105726-01-[Pd5Ti3]	-2.9799	-2.97991
icsd-16504-01-[CrSi2]	-2.97936	-2.97945
icsd-59586-01-[Pd5Th3]	-2.97727	-2.97725
icsd-629380-10-[Al3Os2]	-2.96558	-2.9655
icsd-42773-10-[IrGe4]	-2.96401	-2.96393
icsd-635642-01-[Hg5Mn2]	-2.96006	-2.9597
icsd-103995-01-[Ga3Ti2]	-2.95218	-2.95181
icsd-58745-01-[Fe6Ge6Mg]	-2.93655	-2.93722
icsd-639879-10-[In5In4]	-2.90465	-2.90475
icsd-610464-10-[PbClF/Cu2Sb]	-2.90145	-2.90146
icsd-409859-10-[La2Sb]	-2.8994	-2.89925
icsd-611176-01-[Fe2P]	-2.89886	-2.89934
icsd-648748-10-[Pd4Se]	-2.89768	-2.89734
icsd-30446-01-[Fe2B]	-2.89345	-2.89342
icsd-106325-01-[BiIn]	-2.89187	-2.89174
icsd-59508-01-[AuCu]	-2.89184	-2.89193
icsd-108707-01-[HgMn]	-2.89184	-2.89193
icsd-633467-01-[FeSe(tP2)]	-2.89184	-2.89193
icsd-650527-01-[CsCl]	-2.89183	-2.89189
icsd-102712-01-[CoU]	-2.89183	-2.89092
icsd-42428-01-[Fe3Pt]	-2.89182	-2.89097
icsd-167735-10-[Ru2B3]	-2.88549	-2.88658
icsd-106786-10-[Hg2Pt]	-2.87173	-2.87162
icsd-16606-01-[Nb3Te4]	-2.87037	-2.86945
icsd-5258-01-[FeSi2]	-2.86707	-2.86691
icsd-659829-01-[Al2Li3]	-2.86131	-2.86224
icsd-629406-10-[Cu4Ti3]	-2.85853	-2.85868
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.85252	-2.8523
icsd-246555-10-[Co2Nd]	-2.84753	-2.84735
icsd-185626-10-[Al3Ni2]	-2.83607	-2.83602
icsd-625334-01-[Laves(2H)-MgZn2]	-2.83579	-2.83557
icsd-635060-01-[Fersilicite-FeSi]	-2.83518	-2.83507
icsd-611457-01-[NbAs]	-2.8296	-2.82965
icsd-105636-01-[PbU]	-2.8296	-2.82965
icsd-618295-01-[MoC1-x]	-2.82818	-2.8278
icsd-169457-10-[ZrH2]	-2.82459	-2.82472
icsd-248490-10-[Pt2Si]	-2.82445	-2.82471
icsd-638227-10-[Fluorite-CaF2]	-2.82444	-2.82452
icsd-639227-10-[Si2U3]	-2.81221	-2.8123
icsd-239-10-[Cu3Se2]	-2.81141	-2.81095
icsd-635208-10-[CoGa3]	-2.79962	-2.79997
icsd-69557-10-[CdI2(hP9)]	-2.77598	-2.77601
icsd-73839-10-[Ni3S2]	-2.76635	-2.76588
icsd-55492-01-[BaPt]	-2.75447	-2.75455
icsd-639879-01-[In5In4]	-2.73076	-2.73133
icsd-655706-10-[Cu2Te(HT)]	-2.72246	-2.72247
icsd-240119-01-[AlLi]	-2.70619	-2.7061
icsd-103775-01-[NaTl]	-2.70618	-2.70629
icsd-644708-01-[WC]	-2.69835	-2.69821
icsd-659856-01-[LiPt]	-2.69742	-2.69724
icsd-168897-01-[LaI]	-2.67329	-2.67349
icsd-626692-01-[Nickeline-NiAs]	-2.67328	-2.6735
icsd-611618-01-[TiAs]	-2.66977	-2.66964
icsd-618702-01-[ScTe]	-2.66969	-2.66957
icsd-659806-01-[GeTe(subcell)]	-2.66493	-2.66484
icsd-639037-01-[HgIn]	-2.66493	-2.66484
icsd-52294-01-[GeTe(supercell)]	-2.66493	-2.66484
icsd-185626-01-[Al3Ni2]	-2.66098	-2.66015
icsd-424636-10-[MnGa4]	-2.65855	-2.65845
icsd-108762-10-[Hg4Pt]	-2.65855	-2.65845
icsd-639148-10-[NiHg4]	-2.65855	-2.65845
icsd-639227-01-[Si2U3]	-2.65632	-2.65607
icsd-42472-01-[CoO]	-2.65152	-2.65138
icsd-181788-01-[NaCl]	-2.65151	-2.6512
icsd-16606-10-[Nb3Te4]	-2.64757	-2.64796
icsd-103995-10-[Ga3Ti2]	-2.64281	-2.64301
icsd-629380-01-[Al3Os2]	-2.63468	-2.63465
icsd-629406-01-[Cu4Ti3]	-2.63265	-2.63186
icsd-262070-01-[AlLi(hP8)]	-2.62101	-2.62109
icsd-100654-01-[BiSe]	-2.59855	-2.59835
icsd-239-01-[Cu3Se2]	-2.58043	-2.57997
icsd-105726-10-[Pd5Ti3]	-2.57077	-2.57061
icsd-59586-10-[Pd5Th3]	-2.53933	-2.53971
icsd-161109-01-[CoSn]	-2.53509	-2.53551
icsd-659829-10-[Al2Li3]	-2.52769	-2.52791
icsd-611176-10-[Fe2P]	-2.52168	-2.52216
icsd-105948-10-[InNi2]	-2.51884	-2.51849
icsd-161133-01-[Fe2Si(HT)]	-2.51884	-2.51849
icsd-58471-10-[CuZr2]	-2.46646	-2.46642
icsd-58607-01-[Au2Ti]	-2.46644	-2.46638
icsd-652553-01-[AlCr2-MoSi2]	-2.46644	-2.46637
icsd-248490-01-[Pt2Si]	-2.46519	-2.46565
icsd-638227-01-[Fluorite-CaF2]	-2.46519	-2.46546
icsd-169457-01-[ZrH2]	-2.46509	-2.46557
icsd-610464-01-[PbClF/Cu2Sb]	-2.46444	-2.46415
icsd-30446-10-[Fe2B]	-2.46409	-2.46387
icsd-409859-01-[La2Sb]	-2.45497	-2.45503
icsd-16504-10-[CrSi2]	-2.43358	-2.43363
icsd-106786-01-[Hg2Pt]	-2.39896	-2.3996
icsd-155842-01-[Co5Fe11]	-2.38137	-2.38164
icsd-73839-01-[Ni3S2]	-2.33565	-2.33491
icsd-5258-10-[FeSi2]	-2.30893	-2.30871
icsd-69557-01-[CdI2(hP9)]	-2.27097	-2.27077
icsd-104506-10-[Ni3Sn]	-2.2617	-2.26179
icsd-260285-10-[UCl3]	-2.26167	-2.26183
icsd-649037-10-[Ni3Ti]	-2.24941	-2.24937
icsd-648572-10-[CuInPt2]	-2.23744	-2.23702
icsd-181127-01-[Auricupride-AuCu3]	-2.23744	-2.23702
icsd-609153-10-[AlPt3]	-2.23744	-2.23768
icsd-99787-01-[Fe3Pt]	-2.23743	-2.23702
icsd-69199-10-[U3Si]	-2.23742	-2.23775
icsd-643301-10-[Au3Cd]	-2.22936	-2.22953
icsd-416747-10-[Al3Zr]	-2.22936	-2.22954
icsd-640726-01-[CuSmP2]	-2.22934	-2.22954
icsd-105191-10-[Al3Ti]	-2.2216	-2.22175
icsd-420250-10-[LiPd2Tl]	-2.2216	-2.22175
icsd-635642-10-[Hg5Mn2]	-2.2215	-2.21905
icsd-635208-01-[CoGa3]	-2.22111	-2.23009
icsd-189695-10-[CuHg2Ti]	-2.21853	-2.21866
icsd-188260-01-[Heusler-AlCu2Mn]	-2.21853	-2.21866
icsd-655706-01-[Cu2Te(HT)]	-2.12924	-2.12921
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.12542	-2.12543
icsd-648748-01-[Pd4Se]	-2.08121	-2.08111
icsd-246555-01-[Co2Nd]	-2.05661	-2.05704
icsd-107998-01-[MoNi4]	-2.05446	-2.05423
icsd-625334-10-[Laves(2H)-MgZn2]	-2.04421	-2.04446
icsd-42773-01-[IrGe4]	-2.04055	-2.04073
icsd-150584-01-[Fe13Ge3]	-2.01852	-2.01897
icsd-167735-01-[Ru2B3]	-1.98361	-1.98349
icsd-105521-01-[Al5W]	-1.96318	-1.96309
icsd-639148-01-[NiHg4]	-1.94848	-1.94865
icsd-108762-01-[Hg4Pt]	-1.94848	-1.94865
icsd-424636-01-[MnGa4]	-1.94848	-1.94865
icsd-97006-01-[InMg2]	-1.81949	-1.81949
icsd-58745-10-[Fe6Ge6Mg]	-1.50751	-1.50699

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.973	3.3	3.3	3.3	90.0	90.0	90.0
DFT	17.908	3.296	3.296	3.296	90.0	90.0	90.0

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

1	2	3	4	5	6
111.5	71.5	71.5	0.0	0.0	0.0
71.5	111.5	71.5	0.0	0.0	0.0
71.5	71.5	111.5	0.0	0.0	0.0
0.0	0.0	0.0	46.2	0.0	0.0
0.0	0.0	0.0	0.0	46.2	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.04	4.716	4.716	5.931	90.0	90.0	120.0
DFT	19.026	4.714	4.714	5.932	90.0	90.0	120.0

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

1	2	3	4	5	6
117.2	72.0	37.1	0.0	0.0	0.0
72.0	117.2	37.1	0.0	0.0	0.0
37.1	37.1	125.3	0.0	0.0	0.0
0.0	0.0	0.0	24.2	0.0	0.0
0.0	0.0	0.0	0.0	24.2	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.973	3.3	3.3	3.3	90.0	90.0	90.0
DFT	20.361	3.632	3.632	3.565	90.0	90.0	120.0

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

1	2	3	4	5	6
111.5	71.5	71.5	0.0	0.0	0.0
71.5	111.5	71.5	0.0	0.0	0.0
71.5	71.5	111.5	0.0	0.0	0.0
0.0	0.0	0.0	46.2	0.0	0.0
0.0	0.0	0.0	0.0	46.2	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.047	6.889	6.889	4.224	90.0	90.0	90.0
DFT	19.978	6.83	6.83	4.283	90.0	90.0	90.0

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

1	2	3	4	5	6
59.8	33.7	45.0	0.0	0.0	-7.7
33.7	59.8	45.0	0.0	0.0	7.7
45.0	45.0	50.9	0.0	0.0	0.0
0.0	0.0	0.0	31.1	0.0	0.0
0.0	0.0	0.0	0.0	31.1	0.0
-7.7	7.7	0.0	0.0	0.0	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.776	4.134	4.134	8.32	90.0	90.0	90.0
DFT	17.669	4.128	4.128	8.297	90.0	90.0	90.0

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

1	2	3	4	5	6
138.3	97.5	106.7	0.0	0.0	0.0
97.5	138.3	106.7	0.0	0.0	0.0
106.7	106.7	133.9	0.0	0.0	0.0
0.0	0.0	0.0	42.0	0.0	0.0
0.0	0.0	0.0	0.0	42.0	0.0
0.0	0.0	0.0	0.0	0.0	36.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.973	3.3	3.3	3.3	90.0	90.0	90.0
DFT	17.91	3.296	3.296	3.296	90.0	90.0	90.0

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

1	2	3	4	5	6
111.5	71.5	71.5	0.0	0.0	0.0
71.5	111.5	71.5	0.0	0.0	0.0
71.5	71.5	111.5	0.0	0.0	0.0
0.0	0.0	0.0	46.2	0.0	0.0
0.0	0.0	0.0	0.0	46.2	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.351	4.262	4.262	4.262	90.0	90.0	90.0
DFT	19.32	4.259	4.259	4.259	90.0	90.0	90.0

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

1	2	3	4	5	6
65.6	49.1	49.1	0.0	0.0	0.0
49.1	65.6	49.1	0.0	0.0	0.0
49.1	49.1	65.6	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
0.0	0.0	0.0	0.0	0.0	40.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.392	4.099	4.099	7.283	90.0	90.0	90.0
DFT	20.322	4.096	4.096	7.268	90.0	90.0	90.0

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

1	2	3	4	5	6
69.0	69.7	52.5	0.0	0.0	0.0
69.7	69.0	52.5	0.0	0.0	0.0
52.5	52.5	122.0	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	24.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.686	4.129	4.129	16.601	90.0	90.0	90.0
DFT	17.618	4.126	4.126	16.555	90.0	90.0	90.0

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

1	2	3	4	5	6
143.9	101.1	106.1	0.0	0.0	0.0
101.1	143.9	106.1	0.0	0.0	0.0
106.1	106.1	135.8	0.0	0.0	0.0
0.0	0.0	0.0	41.4	0.0	0.0
0.0	0.0	0.0	0.0	41.4	0.0
0.0	0.0	0.0	0.0	0.0	38.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.333	5.274	5.274	5.274	90.0	90.0	90.0
DFT	18.294	5.27	5.27	5.27	90.0	90.0	90.0

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

1	2	3	4	5	6
120.0	63.8	63.8	0.0	0.0	0.0
63.8	120.0	63.8	0.0	0.0	0.0
63.8	63.8	120.0	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.599	7.455	7.455	3.527	90.0	90.0	90.0
DFT	19.508	7.463	7.463	3.502	90.0	90.0	90.0

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

1	2	3	4	5	6
114.7	61.1	67.5	0.0	0.0	0.0
61.1	114.7	67.5	0.0	0.0	0.0
67.5	67.5	83.8	0.0	0.0	0.0
0.0	0.0	0.0	41.0	0.0	0.0
0.0	0.0	0.0	0.0	41.0	0.0
0.0	0.0	0.0	0.0	0.0	28.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.375	6.091	6.091	4.824	90.0	90.0	120.0
DFT	19.33	6.082	6.082	4.827	90.0	90.0	120.0

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

1	2	3	4	5	6
89.4	46.3	36.2	0.0	0.0	0.1
46.3	89.4	36.2	0.0	0.0	0.0
36.2	36.2	130.1	0.0	0.0	0.0
0.0	0.0	0.0	28.3	0.0	0.0
0.0	0.0	0.0	0.0	28.3	0.0
0.1	0.0	0.0	0.0	0.0	21.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.502	3.143	13.849	7.651	90.0	90.0	90.0
DFT	18.387	3.231	13.54	7.565	90.0	90.0	90.0

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

1	2	3	4	5	6
82.0	74.3	85.1	0.0	0.0	0.0
74.3	132.0	78.8	0.0	0.0	0.0
85.1	78.8	147.1	0.0	0.0	0.0
0.0	0.0	0.0	14.0	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	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.255	4.05	4.05	7.043	90.0	90.0	90.0
DFT	19.134	4.042	4.042	7.027	90.0	90.0	90.0

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

1	2	3	4	5	6
103.1	87.2	76.2	0.0	0.0	0.0
87.2	103.1	76.2	0.0	0.0	0.0
76.2	76.2	115.0	0.0	0.0	0.0
0.0	0.0	0.0	-19.8	0.0	0.0
0.0	0.0	0.0	0.0	-19.8	0.0
0.0	0.0	0.0	0.0	0.0	36.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.763	5.839	5.839	4.813	90.0	90.0	120.0
DFT	17.66	5.83	5.83	4.799	90.0	90.0	120.0

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

1	2	3	4	5	6
155.2	101.1	80.9	0.0	0.0	0.0
101.1	155.2	80.9	0.0	0.0	0.0
80.9	80.9	142.9	0.0	0.0	0.0
0.0	0.0	0.0	19.8	0.0	0.0
0.0	0.0	0.0	0.0	19.8	0.0
0.0	0.0	0.0	0.0	0.0	27.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.689	5.843	5.843	9.572	90.0	90.0	120.0
DFT	17.636	5.839	5.839	9.556	90.0	90.0	120.0

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

1	2	3	4	5	6
153.4	100.9	93.4	0.0	0.0	0.0
100.9	153.4	93.4	0.0	0.0	0.0
93.4	93.4	173.4	0.0	0.0	0.0
0.0	0.0	0.0	22.3	0.0	0.0
0.0	0.0	0.0	0.0	22.3	0.0
0.0	0.0	0.0	0.0	0.0	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.939	3.801	12.788	7.383	90.0	90.0	90.0
DFT	19.96	3.891	12.638	7.307	90.0	90.0	90.0

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

1	2	3	4	5	6
74.5	67.4	67.4	0.0	0.0	0.0
67.4	113.5	69.5	0.0	0.0	0.0
67.4	69.5	113.5	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	33.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.85	6.59	6.59	4.11	90.0	90.0	90.0
DFT	17.723	6.548	6.548	4.133	90.0	90.0	90.0

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

1	2	3	4	5	6
141.9	95.9	103.7	0.0	0.0	-7.4
95.9	141.9	103.7	0.0	0.0	7.4
103.7	103.7	145.5	0.0	0.0	0.0
0.0	0.0	0.0	37.3	0.0	0.0
0.0	0.0	0.0	0.0	37.3	0.0
-7.4	7.4	0.0	0.0	0.0	29.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.338	5.396	5.396	9.201	90.0	90.0	120.0
DFT	19.499	5.729	5.729	8.231	90.0	90.0	120.0

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

1	2	3	4	5	6
71.9	34.4	51.7	0.0	0.0	0.0
34.4	71.9	51.7	0.0	0.0	0.0
51.7	51.7	129.0	0.0	0.0	0.0
0.0	0.0	0.0	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.164	5.026	5.026	7.472	90.0	90.0	120.0
DFT	18.013	5.03	5.03	7.398	90.0	90.0	120.0

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

1	2	3	4	5	6
158.8	102.0	63.5	0.0	0.0	0.0
102.0	158.8	63.5	0.0	0.0	0.0
63.5	63.5	127.0	0.0	0.0	0.0
0.0	0.0	0.0	-6.2	0.0	0.0
0.0	0.0	0.0	0.0	-6.2	0.0
0.0	0.0	0.0	0.0	0.0	28.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.931	6.595	6.595	6.595	90.0	90.0	90.0
DFT	17.863	6.587	6.587	6.587	90.0	90.0	90.0

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

1	2	3	4	5	6
91.3	120.0	120.0	0.0	0.0	0.0
120.0	91.3	120.0	0.0	0.0	0.0
120.0	120.0	91.3	0.0	0.0	0.0
0.0	0.0	0.0	50.1	0.0	0.0
0.0	0.0	0.0	0.0	50.1	0.0
0.0	0.0	0.0	0.0	0.0	50.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.918	4.677	4.677	5.675	90.0	90.0	120.0
DFT	17.795	4.652	4.652	5.698	90.0	90.0	120.0

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

1	2	3	4	5	6
123.0	85.8	68.8	0.0	0.0	0.0
85.8	123.0	68.8	0.0	0.0	0.0
68.8	68.8	183.3	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	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.767	4.142	4.142	4.142	90.0	90.0	90.0
DFT	17.657	4.134	4.134	4.134	90.0	90.0	90.0

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

1	2	3	4	5	6
131.9	105.5	105.5	0.0	0.0	0.0
105.5	131.9	105.5	0.0	0.0	0.0
105.5	105.5	131.9	0.0	0.0	0.0
0.0	0.0	0.0	37.5	0.0	0.0
0.0	0.0	0.0	0.0	37.5	0.0
0.0	0.0	0.0	0.0	0.0	37.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.973	3.3	4.667	6.601	90.0	90.0	135.0
DFT	19.817	3.407	3.407	7.886	90.0	90.0	120.0

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

1	2	3	4	5	6
111.5	71.5	71.5	0.0	0.0	0.0
71.5	111.5	71.5	0.0	0.0	0.0
71.5	71.5	111.5	0.0	0.0	0.0
0.0	0.0	0.0	46.2	0.0	0.0
0.0	0.0	0.0	0.0	46.2	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.269	4.328	4.328	8.231	90.0	90.0	90.0
DFT	19.157	4.398	4.398	7.925	90.0	90.0	90.0

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

1	2	3	4	5	6
82.2	52.5	58.8	0.0	0.0	0.0
52.5	82.2	58.8	0.0	0.0	0.0
58.8	58.8	56.8	0.0	0.0	0.0
0.0	0.0	0.0	41.7	0.0	0.0
0.0	0.0	0.0	0.0	41.7	0.0
0.0	0.0	0.0	0.0	0.0	34.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.401	6.609	8.315	3.53	90.0	90.0	90.0
DFT	18.661	7.675	7.675	3.168	90.0	90.0	90.0

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

1	2	3	4	5	6
122.1	60.4	81.0	0.0	0.0	0.0
60.4	89.9	64.2	0.0	0.0	0.0
81.0	64.2	73.4	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	39.3	0.0
0.0	0.0	0.0	0.0	0.0	24.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.893	6.723	4.236	7.943	90.0	90.0	108.36
DFT	19.629	5.527	5.527	8.904	90.0	90.0	120.0

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

1	2	3	4	5	6
151.6	93.3	105.6	0.0	0.0	-2.9
93.3	152.3	106.5	0.0	0.0	2.6
105.6	106.5	126.5	0.0	0.0	-0.3
0.0	0.0	0.0	43.3	0.3	0.0
0.0	0.0	0.0	0.3	44.0	0.0
-2.9	2.6	-0.3	0.0	0.0	31.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.927	5.093	5.093	7.583	90.0	90.0	120.0
DFT	18.997	5.092	5.092	7.614	90.0	90.0	120.0

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

1	2	3	4	5	6
127.4	68.4	47.2	0.0	0.0	0.0
68.4	127.4	47.2	0.0	0.0	0.0
47.2	47.2	119.8	0.0	0.0	0.0
0.0	0.0	0.0	3.5	0.0	0.0
0.0	0.0	0.0	0.0	3.5	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.166	6.624	6.624	6.624	90.0	90.0	90.0
DFT	18.05	6.61	6.61	6.61	90.0	90.0	90.0

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

1	2	3	4	5	6
72.5	99.7	99.7	0.0	0.0	0.0
99.7	72.5	99.7	0.0	0.0	0.0
99.7	99.7	72.5	0.0	0.0	0.0
0.0	0.0	0.0	52.8	0.0	0.0
0.0	0.0	0.0	0.0	52.8	0.0
0.0	0.0	0.0	0.0	0.0	52.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.437	6.064	6.064	9.764	90.0	90.0	120.0
DFT	19.338	6.057	6.057	9.738	90.0	90.0	120.0

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

1	2	3	4	5	6
102.0	53.4	39.9	0.0	0.0	0.0
53.4	102.0	39.9	0.0	0.0	0.0
39.9	39.9	131.5	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	24.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.372	4.261	4.261	17.068	90.0	90.0	90.0
DFT	19.342	4.277	4.277	16.918	90.0	90.0	90.0

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

1	2	3	4	5	6
65.2	49.3	45.1	0.0	0.0	0.0
49.3	65.2	45.1	0.0	0.0	0.0
45.1	45.1	73.8	0.0	0.0	0.0
0.0	0.0	0.0	37.6	0.0	0.0
0.0	0.0	0.0	0.0	37.6	0.0
0.0	0.0	0.0	0.0	0.0	38.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.973	3.3	3.3	3.3	90.0	90.0	90.0
DFT	17.941	3.303	3.303	3.288	90.0	90.0	90.0

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

1	2	3	4	5	6
111.5	71.5	71.5	0.0	0.0	0.0
71.5	111.5	71.5	0.0	0.0	0.0
71.5	71.5	111.5	0.0	0.0	0.0
0.0	0.0	0.0	46.2	0.0	0.0
0.0	0.0	0.0	0.0	46.2	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.091	6.735	6.735	6.735	90.0	90.0	90.0
DFT	19.052	6.73	6.73	6.73	90.0	90.0	90.0

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

1	2	3	4	5	6
60.5	51.3	51.3	0.0	0.0	0.0
51.3	60.5	51.3	0.0	0.0	0.0
51.3	51.3	60.5	0.0	0.0	0.0
0.0	0.0	0.0	54.2	0.0	0.0
0.0	0.0	0.0	0.0	54.2	0.0
0.0	0.0	0.0	0.0	0.0	54.2