gtinv-182 (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
0.25	-0.1319	icsd-104506-10-[Ni3Sn]
0.25	-0.1319	icsd-260285-10-[UCl3]
0.3333	-0.1734	icsd-161133-01-[Fe2Si(HT)]
0.3333	-0.1734	icsd-105948-10-[InNi2]
0.4	-0.2064	icsd-103995-10-[Ga3Ti2]
0.5	-0.2542	icsd-102712-01-[CoU]
0.5	-0.2542	icsd-108707-01-[HgMn]
0.5	-0.2542	icsd-633467-01-[FeSe(tP2)]
0.5	-0.2542	icsd-59508-01-[AuCu]
0.5	-0.2542	icsd-106325-01-[BiIn]
0.5	-0.2542	icsd-650527-01-[CsCl]
0.5	-0.2542	icsd-55492-01-[BaPt]
0.75	-0.1712	icsd-105191-01-[Al3Ti]
0.75	-0.1712	icsd-420250-01-[LiPd2Tl]
0.8	-0.1376	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]	-2.46802	-2.46822
icsd-107998-10-[MoNi4]	-2.46131	-2.46133
icsd-105191-01-[Al3Ti]	-2.44386	-2.44343
icsd-420250-01-[LiPd2Tl]	-2.44386	-2.44343
icsd-643301-01-[Au3Cd]	-2.44227	-2.44602
icsd-640726-10-[CuSmP2]	-2.44226	-2.44601
icsd-416747-01-[Al3Zr]	-2.44226	-2.44601
icsd-260285-01-[UCl3]	-2.44176	-2.44205
icsd-104506-01-[Ni3Sn]	-2.44174	-2.44205
icsd-97006-10-[InMg2]	-2.44062	-2.43998
icsd-150584-10-[Fe13Ge3]	-2.44043	-2.43543
icsd-649037-01-[Ni3Ti]	-2.44004	-2.4419
icsd-181127-10-[Auricupride-AuCu3]	-2.43923	-2.43964
icsd-99787-10-[Fe3Pt]	-2.43922	-2.43964
icsd-648572-01-[CuInPt2]	-2.43922	-2.43964
icsd-69199-01-[U3Si]	-2.43922	-2.43919
icsd-609153-01-[AlPt3]	-2.43922	-2.43926
icsd-189695-01-[CuHg2Ti]	-2.41879	-2.41763
icsd-188260-10-[Heusler-AlCu2Mn]	-2.41878	-2.41763
icsd-155842-10-[Co5Fe11]	-2.38387	-2.3824
icsd-58745-01-[Fe6Ge6Mg]	-2.37658	-2.38589
icsd-652553-10-[AlCr2-MoSi2]	-2.37099	-2.37093
icsd-58607-10-[Au2Ti]	-2.37099	-2.37092
icsd-58471-01-[CuZr2]	-2.37098	-2.37097
icsd-42773-10-[IrGe4]	-2.3593	-2.35772
icsd-105948-01-[InNi2]	-2.3569	-2.35691
icsd-161133-10-[Fe2Si(HT)]	-2.3569	-2.35691
icsd-16504-01-[CrSi2]	-2.35678	-2.35757
icsd-105726-01-[Pd5Ti3]	-2.34591	-2.3467
icsd-629380-10-[Al3Os2]	-2.33085	-2.33102
icsd-103995-01-[Ga3Ti2]	-2.32566	-2.32566
icsd-611176-01-[Fe2P]	-2.3059	-2.30615
icsd-59586-01-[Pd5Th3]	-2.30523	-2.30516
icsd-639879-10-[In5In4]	-2.29141	-2.29135
icsd-635642-01-[Hg5Mn2]	-2.28229	-2.28088
icsd-625334-01-[Laves(2H)-MgZn2]	-2.2802	-2.28007
icsd-246555-10-[Co2Nd]	-2.2798	-2.27942
icsd-659829-01-[Al2Li3]	-2.27893	-2.27818
icsd-106325-01-[BiIn]	-2.27112	-2.27099
icsd-633467-01-[FeSe(tP2)]	-2.27107	-2.27129
icsd-108707-01-[HgMn]	-2.27107	-2.27129
icsd-59508-01-[AuCu]	-2.27107	-2.27129
icsd-102712-01-[CoU]	-2.27106	-2.27055
icsd-650527-01-[CsCl]	-2.27104	-2.27131
icsd-648748-10-[Pd4Se]	-2.26916	-2.26942
icsd-69557-10-[CdI2(hP9)]	-2.26746	-2.2676
icsd-409859-10-[La2Sb]	-2.26233	-2.26228
icsd-610464-10-[PbClF/Cu2Sb]	-2.26225	-2.26212
icsd-629406-10-[Cu4Ti3]	-2.25779	-2.2572
icsd-611457-01-[NbAs]	-2.23196	-2.23258
icsd-105636-01-[PbU]	-2.23196	-2.23259
icsd-618295-01-[MoC1-x]	-2.223	-2.22302
icsd-635060-01-[Fersilicite-FeSi]	-2.21538	-2.21626
icsd-30446-01-[Fe2B]	-2.20124	-2.20105
icsd-639227-10-[Si2U3]	-2.19725	-2.19738
icsd-167735-10-[Ru2B3]	-2.19474	-2.19488
icsd-5258-01-[FeSi2]	-2.18824	-2.18825
icsd-103775-01-[NaTl]	-2.16362	-2.16318
icsd-240119-01-[AlLi]	-2.16362	-2.16317
icsd-644708-01-[WC]	-2.15376	-2.1535
icsd-659856-01-[LiPt]	-2.15375	-2.1535
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.1519	-2.15162
icsd-626692-01-[Nickeline-NiAs]	-2.1448	-2.1444
icsd-168897-01-[LaI]	-2.1448	-2.1444
icsd-611618-01-[TiAs]	-2.14444	-2.14416
icsd-618702-01-[ScTe]	-2.14443	-2.14416
icsd-659806-01-[GeTe(subcell)]	-2.14363	-2.14407
icsd-639037-01-[HgIn]	-2.14363	-2.14407
icsd-52294-01-[GeTe(supercell)]	-2.14363	-2.14406
icsd-185626-10-[Al3Ni2]	-2.14188	-2.13999
icsd-635208-10-[CoGa3]	-2.13401	-2.13547
icsd-239-10-[Cu3Se2]	-2.12656	-2.12615
icsd-103995-10-[Ga3Ti2]	-2.12098	-2.1205
icsd-629380-01-[Al3Os2]	-2.12075	-2.12072
icsd-100654-01-[BiSe]	-2.1196	-2.11965
icsd-16606-10-[Nb3Te4]	-2.11723	-2.11674
icsd-655706-10-[Cu2Te(HT)]	-2.10763	-2.10752
icsd-629406-01-[Cu4Ti3]	-2.10598	-2.10861
icsd-639227-01-[Si2U3]	-2.10064	-2.10085
icsd-639879-01-[In5In4]	-2.09847	-2.09867
icsd-105726-10-[Pd5Ti3]	-2.08261	-2.08264
icsd-169457-10-[ZrH2]	-2.08026	-2.08038
icsd-248490-10-[Pt2Si]	-2.0802	-2.08035
icsd-638227-10-[Fluorite-CaF2]	-2.0802	-2.0801
icsd-262070-01-[AlLi(hP8)]	-2.07764	-2.07748
icsd-106786-10-[Hg2Pt]	-2.07465	-2.0751
icsd-185626-01-[Al3Ni2]	-2.06959	-2.06802
icsd-73839-10-[Ni3S2]	-2.06785	-2.07135
icsd-16606-01-[Nb3Te4]	-2.06342	-2.06394
icsd-55492-01-[BaPt]	-2.05808	-2.05795
icsd-59586-10-[Pd5Th3]	-2.04426	-2.04574
icsd-659829-10-[Al2Li3]	-2.04198	-2.04277
icsd-105948-10-[InNi2]	-2.01966	-2.01992
icsd-161133-01-[Fe2Si(HT)]	-2.01966	-2.01992
icsd-58471-10-[CuZr2]	-2.01874	-2.01869
icsd-652553-01-[AlCr2-MoSi2]	-2.01871	-2.01869
icsd-58607-01-[Au2Ti]	-2.01863	-2.01867
icsd-611176-10-[Fe2P]	-2.01741	-2.01995
icsd-30446-10-[Fe2B]	-2.00621	-2.00628
icsd-239-01-[Cu3Se2]	-1.98059	-1.97987
icsd-424636-10-[MnGa4]	-1.97994	-1.97988
icsd-639148-10-[NiHg4]	-1.97982	-1.97967
icsd-108762-10-[Hg4Pt]	-1.97982	-1.97967
icsd-16504-10-[CrSi2]	-1.96339	-1.96333
icsd-155842-01-[Co5Fe11]	-1.96242	-1.9632
icsd-181788-01-[NaCl]	-1.94537	-1.94524
icsd-42472-01-[CoO]	-1.94537	-1.94457
icsd-610464-01-[PbClF/Cu2Sb]	-1.94085	-1.93968
icsd-409859-01-[La2Sb]	-1.93544	-1.93625
icsd-69557-01-[CdI2(hP9)]	-1.9228	-1.92265
icsd-161109-01-[CoSn]	-1.9132	-1.91263
icsd-106786-01-[Hg2Pt]	-1.91224	-1.91208
icsd-248490-01-[Pt2Si]	-1.90211	-1.90214
icsd-638227-01-[Fluorite-CaF2]	-1.90211	-1.90226
icsd-169457-01-[ZrH2]	-1.9021	-1.90211
icsd-104506-10-[Ni3Sn]	-1.893	-1.89355
icsd-260285-10-[UCl3]	-1.893	-1.89322
icsd-649037-10-[Ni3Ti]	-1.88005	-1.88259
icsd-609153-10-[AlPt3]	-1.86678	-1.86725
icsd-648572-10-[CuInPt2]	-1.86678	-1.86671
icsd-181127-01-[Auricupride-AuCu3]	-1.86678	-1.86671
icsd-99787-01-[Fe3Pt]	-1.86677	-1.8667
icsd-69199-10-[U3Si]	-1.86677	-1.86725
icsd-5258-10-[FeSi2]	-1.86432	-1.86389
icsd-643301-10-[Au3Cd]	-1.8628	-1.86276
icsd-416747-10-[Al3Zr]	-1.86278	-1.86276
icsd-640726-01-[CuSmP2]	-1.86278	-1.86276
icsd-189695-10-[CuHg2Ti]	-1.86007	-1.86124
icsd-188260-01-[Heusler-AlCu2Mn]	-1.86007	-1.86124
icsd-105191-10-[Al3Ti]	-1.85747	-1.85728
icsd-420250-10-[LiPd2Tl]	-1.85747	-1.85728
icsd-635642-10-[Hg5Mn2]	-1.85425	-1.85287
icsd-635208-01-[CoGa3]	-1.83089	-1.83704
icsd-107998-01-[MoNi4]	-1.7993	-1.79912
icsd-73839-01-[Ni3S2]	-1.77347	-1.77358
icsd-167735-01-[Ru2B3]	-1.77114	-1.77147
icsd-150584-01-[Fe13Ge3]	-1.76099	-1.75773
icsd-648748-01-[Pd4Se]	-1.75992	-1.76162
icsd-105521-01-[Al5W]	-1.74159	-1.74225
icsd-42773-01-[IrGe4]	-1.73279	-1.73764
icsd-246555-01-[Co2Nd]	-1.72781	-1.72767
icsd-655706-01-[Cu2Te(HT)]	-1.72424	-1.72441
icsd-625334-10-[Laves(2H)-MgZn2]	-1.71601	-1.71614
icsd-97006-01-[InMg2]	-1.66249	-1.6625
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.65094	-1.65115
icsd-424636-01-[MnGa4]	-1.60592	-1.60589
icsd-108762-01-[Hg4Pt]	-1.60592	-1.60589
icsd-639148-01-[NiHg4]	-1.60592	-1.60589
icsd-58745-10-[Fe6Ge6Mg]	-1.4464	-1.44637

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.541	6.669	6.669	6.669	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
74.3	56.8	56.8	0.0	0.0	0.0
56.8	74.3	56.8	0.0	0.0	0.0
56.8	56.8	74.3	0.0	0.0	0.0
0.0	0.0	0.0	47.0	0.0	0.0
0.0	0.0	0.0	0.0	47.0	0.0
0.0	0.0	0.0	0.0	0.0	47.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.672	4.793	4.793	5.934	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
102.2	60.6	32.5	0.0	0.0	0.0
60.6	102.2	32.5	0.0	0.0	0.0
32.5	32.5	111.2	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	0.0
0.0	0.0	0.0	0.0	0.0	20.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.007	3.1	3.1	4.566	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
79.3	51.3	52.7	0.0	0.0	0.0
51.3	79.3	52.7	0.0	0.0	0.0
52.7	52.7	123.2	0.0	0.0	0.0
0.0	0.0	0.0	28.2	0.0	0.0
0.0	0.0	0.0	0.0	28.2	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.969	7.948	7.948	3.32	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
66.3	29.6	44.3	0.0	0.0	16.3
29.6	66.3	44.3	0.0	0.0	-16.3
44.3	44.3	67.3	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
16.3	-16.3	0.0	0.0	0.0	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.008	4.146	4.146	8.379	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
102.1	78.0	76.3	0.0	0.0	0.0
78.0	102.1	76.3	0.0	0.0	0.0
76.3	76.3	101.1	0.0	0.0	0.0
0.0	0.0	0.0	42.8	0.0	0.0
0.0	0.0	0.0	0.0	42.8	0.0
0.0	0.0	0.0	0.0	0.0	43.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.541	3.335	3.335	3.335	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
74.3	56.8	56.8	0.0	0.0	0.0
56.8	74.3	56.8	0.0	0.0	0.0
56.8	56.8	74.3	0.0	0.0	0.0
0.0	0.0	0.0	47.0	0.0	0.0
0.0	0.0	0.0	0.0	47.0	0.0
0.0	0.0	0.0	0.0	0.0	47.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.2	4.323	4.323	4.323	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
59.3	46.6	46.6	0.0	0.0	0.0
46.6	59.3	46.6	0.0	0.0	0.0
46.6	46.6	59.3	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	33.6	0.0
0.0	0.0	0.0	0.0	0.0	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.938	4.107	4.107	7.449	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
55.2	69.8	56.6	0.0	0.0	0.0
69.8	55.2	56.6	0.0	0.0	0.0
56.6	56.6	97.4	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	32.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.002	4.155	4.155	16.68	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
99.6	75.7	75.3	0.0	0.0	0.0
75.7	99.6	75.3	0.0	0.0	0.0
75.3	75.3	99.6	0.0	0.0	0.0
0.0	0.0	0.0	44.0	0.0	0.0
0.0	0.0	0.0	0.0	44.0	0.0
0.0	0.0	0.0	0.0	0.0	43.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.815	5.319	5.319	5.319	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
95.5	59.2	59.2	0.0	0.0	0.0
59.2	95.5	59.2	0.0	0.0	0.0
59.2	59.2	95.5	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.837	7.62	7.62	3.416	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
98.4	51.8	58.8	0.0	0.0	0.0
51.8	98.4	58.8	0.0	0.0	0.0
58.8	58.8	75.1	0.0	0.0	0.0
0.0	0.0	0.0	36.9	0.0	0.0
0.0	0.0	0.0	0.0	36.9	0.0
0.0	0.0	0.0	0.0	0.0	25.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.091	6.16	6.16	4.891	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
78.4	46.8	37.9	0.0	0.0	0.0
46.8	78.4	37.9	0.0	0.0	0.0
37.9	37.9	109.7	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	22.0	0.0
0.0	0.0	0.0	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.558	3.009	14.084	7.882	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
103.6	49.1	53.9	0.0	0.0	0.0
49.1	122.0	59.5	0.0	0.0	0.0
53.9	59.5	117.5	0.0	0.0	0.0
0.0	0.0	0.0	20.6	0.0	0.0
0.0	0.0	0.0	0.0	-20.9	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.627	4.074	4.074	7.094	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	68.5	49.4	0.0	0.0	0.0
68.5	67.3	49.4	0.0	0.0	0.0
49.4	49.4	105.5	0.0	0.0	0.0
0.0	0.0	0.0	-44.7	0.0	0.0
0.0	0.0	0.0	0.0	-44.7	0.0
0.0	0.0	0.0	0.0	0.0	37.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.946	5.879	5.879	4.797	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
124.5	78.2	59.5	0.0	0.0	0.0
78.2	124.5	59.5	0.0	0.0	0.0
59.5	59.5	145.8	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	23.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.98	5.881	5.881	9.605	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
121.1	74.6	55.5	0.0	0.0	0.0
74.6	121.1	55.5	0.0	0.0	0.0
55.5	55.5	143.3	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	21.5	0.0
0.0	0.0	0.0	0.0	0.0	23.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.974	8.041	8.041	3.211	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
102.7	51.6	46.5	0.0	0.0	0.0
51.6	102.7	46.5	0.0	0.0	0.0
46.5	46.5	67.0	0.0	0.0	0.0
0.0	0.0	0.0	24.6	0.0	0.0
0.0	0.0	0.0	0.0	24.6	0.0
0.0	0.0	0.0	0.0	0.0	25.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.01	6.604	6.604	4.129	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
116.7	72.9	83.4	0.0	0.0	-12.8
72.9	116.7	83.4	0.0	0.0	12.8
83.4	83.4	107.6	0.0	0.0	0.0
0.0	0.0	0.0	42.6	0.0	0.0
0.0	0.0	0.0	0.0	42.6	0.0
-12.8	12.8	0.0	0.0	0.0	28.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.651	5.329	5.329	9.587	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
82.8	45.3	39.2	0.0	0.0	0.0
45.3	82.8	39.2	0.0	0.0	0.0
39.2	39.2	113.2	0.0	0.0	0.0
0.0	0.0	0.0	22.7	0.0	0.0
0.0	0.0	0.0	0.0	22.7	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.283	5.06	5.06	7.422	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
131.4	70.0	47.1	0.0	0.0	0.0
70.0	131.4	47.1	0.0	0.0	0.0
47.1	47.1	138.5	0.0	0.0	0.0
0.0	0.0	0.0	-13.0	0.0	0.0
0.0	0.0	0.0	0.0	-13.0	0.0
0.0	0.0	0.0	0.0	0.0	30.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.972	6.6	6.6	6.6	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
85.4	90.3	90.3	0.0	0.0	0.0
90.3	85.4	90.3	0.0	0.0	0.0
90.3	90.3	85.4	0.0	0.0	0.0
0.0	0.0	0.0	51.5	0.0	0.0
0.0	0.0	0.0	0.0	51.5	0.0
0.0	0.0	0.0	0.0	0.0	51.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.094	4.69	4.69	5.7	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
123.9	70.2	43.3	0.0	0.0	0.0
70.2	123.9	43.3	0.0	0.0	0.0
43.3	43.3	155.0	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.001	4.16	4.16	4.16	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
96.7	73.4	73.4	0.0	0.0	0.0
73.4	96.7	73.4	0.0	0.0	0.0
73.4	73.4	96.7	0.0	0.0	0.0
0.0	0.0	0.0	44.3	0.0	0.0
0.0	0.0	0.0	0.0	44.3	0.0
0.0	0.0	0.0	0.0	0.0	44.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.998	3.078	3.078	9.262	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
74.8	55.1	41.6	0.0	0.0	0.0
55.1	74.8	41.7	0.0	0.0	0.0
41.6	41.7	135.9	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
0.0	0.0	0.0	0.0	0.0	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.342	4.343	4.343	8.628	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
49.2	47.9	44.0	0.0	0.0	0.0
47.9	49.2	44.0	0.0	0.0	0.0
44.0	44.0	54.9	0.0	0.0	0.0
0.0	0.0	0.0	31.5	0.0	0.0
0.0	0.0	0.0	0.0	31.5	0.0
0.0	0.0	0.0	0.0	0.0	31.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.489	8.825	7.121	3.101	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
68.9	53.2	50.8	0.0	0.0	0.0
53.2	105.2	55.6	0.0	0.0	0.0
50.8	55.6	84.2	0.0	0.0	0.0
0.0	0.0	0.0	24.9	0.0	0.0
0.0	0.0	0.0	0.0	22.2	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.179	5.163	5.163	9.449	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
99.3	71.4	50.5	0.0	0.0	0.0
71.4	99.3	50.5	0.0	0.0	0.0
50.5	50.5	143.8	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	21.8	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.798	5.207	5.207	7.588	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
93.3	51.0	34.2	0.0	0.0	0.0
51.0	93.3	34.2	0.0	0.0	0.0
34.2	34.2	102.2	0.0	0.0	0.0
0.0	0.0	0.0	-20.3	0.0	0.0
0.0	0.0	0.0	0.0	-20.3	0.0
0.0	0.0	0.0	0.0	0.0	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.758	6.695	6.695	6.695	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
61.5	65.1	65.1	0.0	0.0	0.0
65.1	61.5	65.1	0.0	0.0	0.0
65.1	65.1	61.5	0.0	0.0	0.0
0.0	0.0	0.0	46.7	0.0	0.0
0.0	0.0	0.0	0.0	46.7	0.0
0.0	0.0	0.0	0.0	0.0	46.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.1	6.138	6.138	9.856	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
79.7	45.7	32.9	0.0	0.0	0.0
45.7	79.7	32.9	0.0	0.0	0.0
32.9	32.9	100.8	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	19.8	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.26	4.329	4.329	17.296	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
55.1	46.4	45.3	0.0	0.0	0.0
46.4	55.1	45.3	0.0	0.0	0.0
45.3	45.3	59.4	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	32.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.541	3.335	3.335	3.335	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
74.3	56.8	56.8	0.0	0.0	0.0
56.8	74.3	56.8	0.0	0.0	0.0
56.8	56.8	74.3	0.0	0.0	0.0
0.0	0.0	0.0	47.0	0.0	0.0
0.0	0.0	0.0	0.0	47.0	0.0
0.0	0.0	0.0	0.0	0.0	47.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.144	6.856	6.856	6.856	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
58.7	49.5	49.5	0.0	0.0	0.0
49.5	58.7	49.5	0.0	0.0	0.0
49.5	49.5	58.7	0.0	0.0	0.0
0.0	0.0	0.0	40.1	0.0	0.0
0.0	0.0	0.0	0.0	40.1	0.0
0.0	0.0	0.0	0.0	0.0	40.1