gtinv-441 (Mg-Ge-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	-0.2757	icsd-638227-01-[Fluorite-CaF2]
0.3333	-0.2757	icsd-248490-01-[Pt2Si]
0.3333	-0.2757	icsd-169457-01-[ZrH2]
1.0	0.0	Ge

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-97006-10-[InMg2]	-3.22916	-3.22879
icsd-58745-01-[Fe6Ge6Mg]	-3.22741	-3.22861
icsd-105521-10-[Al5W]	-3.18007	-3.18016
icsd-167735-10-[Ru2B3]	-3.17074	-3.17058
icsd-107998-10-[MoNi4]	-3.14477	-3.14489
icsd-648748-10-[Pd4Se]	-3.14072	-3.14057
icsd-42773-10-[IrGe4]	-3.13758	-3.1396
icsd-150584-10-[Fe13Ge3]	-3.11318	-3.11303
icsd-181127-10-[Auricupride-AuCu3]	-3.08731	-3.08833
icsd-99787-10-[Fe3Pt]	-3.08731	-3.08833
icsd-648572-01-[CuInPt2]	-3.08731	-3.08833
icsd-69199-01-[U3Si]	-3.08731	-3.08765
icsd-609153-01-[AlPt3]	-3.08731	-3.08763
icsd-649037-01-[Ni3Ti]	-3.08113	-3.07625
icsd-640726-10-[CuSmP2]	-3.07735	-3.07733
icsd-416747-01-[Al3Zr]	-3.07735	-3.07733
icsd-643301-01-[Au3Cd]	-3.07735	-3.07733
icsd-105191-01-[Al3Ti]	-3.07415	-3.07405
icsd-420250-01-[LiPd2Tl]	-3.07415	-3.07405
icsd-104506-01-[Ni3Sn]	-3.07239	-3.0722
icsd-260285-01-[UCl3]	-3.07232	-3.07197
icsd-635642-01-[Hg5Mn2]	-3.02805	-3.03015
icsd-188260-10-[Heusler-AlCu2Mn]	-3.00532	-3.00639
icsd-189695-01-[CuHg2Ti]	-3.00531	-3.00639
icsd-155842-10-[Co5Fe11]	-2.98392	-2.98118
icsd-5258-01-[FeSi2]	-2.95375	-2.95337
icsd-16504-01-[CrSi2]	-2.94518	-2.94523
icsd-106786-10-[Hg2Pt]	-2.93391	-2.93429
icsd-639148-10-[NiHg4]	-2.93159	-2.93158
icsd-424636-10-[MnGa4]	-2.93157	-2.93158
icsd-108762-10-[Hg4Pt]	-2.93153	-2.93156
icsd-611176-01-[Fe2P]	-2.92521	-2.92838
icsd-409859-10-[La2Sb]	-2.91497	-2.91547
icsd-58607-10-[Au2Ti]	-2.90946	-2.90925
icsd-58471-01-[CuZr2]	-2.90944	-2.90939
icsd-652553-10-[AlCr2-MoSi2]	-2.90942	-2.9092
icsd-69557-10-[CdI2(hP9)]	-2.89883	-2.89889
icsd-59586-01-[Pd5Th3]	-2.89564	-2.89621
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.89415	-2.89402
icsd-105948-01-[InNi2]	-2.88891	-2.88865
icsd-161133-10-[Fe2Si(HT)]	-2.88891	-2.88865
icsd-610464-10-[PbClF/Cu2Sb]	-2.8833	-2.88371
icsd-625334-01-[Laves(2H)-MgZn2]	-2.88192	-2.88259
icsd-246555-10-[Co2Nd]	-2.87085	-2.87053
icsd-105726-01-[Pd5Ti3]	-2.85708	-2.85707
icsd-239-10-[Cu3Se2]	-2.85346	-2.85339
icsd-103995-01-[Ga3Ti2]	-2.85029	-2.85038
icsd-635208-10-[CoGa3]	-2.84854	-2.84882
icsd-185626-10-[Al3Ni2]	-2.84088	-2.84104
icsd-30446-01-[Fe2B]	-2.8372	-2.83729
icsd-169457-10-[ZrH2]	-2.83048	-2.83067
icsd-638227-10-[Fluorite-CaF2]	-2.83048	-2.83024
icsd-248490-10-[Pt2Si]	-2.83047	-2.83026
icsd-629380-10-[Al3Os2]	-2.82686	-2.82685
icsd-659829-01-[Al2Li3]	-2.77315	-2.77234
icsd-639879-10-[In5In4]	-2.75006	-2.75011
icsd-655706-10-[Cu2Te(HT)]	-2.74097	-2.74041
icsd-639227-10-[Si2U3]	-2.72081	-2.7207
icsd-106325-01-[BiIn]	-2.70755	-2.70738
icsd-108707-01-[HgMn]	-2.70755	-2.70767
icsd-59508-01-[AuCu]	-2.70755	-2.70767
icsd-633467-01-[FeSe(tP2)]	-2.70755	-2.70767
icsd-42428-01-[Fe3Pt]	-2.70754	-2.70766
icsd-629406-10-[Cu4Ti3]	-2.70686	-2.70719
icsd-55492-01-[BaPt]	-2.70289	-2.70134
icsd-168897-01-[LaI]	-2.702	-2.7022
icsd-626692-01-[Nickeline-NiAs]	-2.702	-2.7022
icsd-611618-01-[TiAs]	-2.70069	-2.70055
icsd-618702-01-[ScTe]	-2.70068	-2.70055
icsd-52294-01-[GeTe(supercell)]	-2.6976	-2.69742
icsd-639037-01-[HgIn]	-2.6976	-2.69742
icsd-659806-01-[GeTe(subcell)]	-2.6976	-2.69742
icsd-73839-10-[Ni3S2]	-2.6948	-2.69529
icsd-102712-01-[CoU]	-2.68418	-2.68389
icsd-650527-01-[CsCl]	-2.68416	-2.68327
icsd-611457-01-[NbAs]	-2.68381	-2.68366
icsd-105636-01-[PbU]	-2.6838	-2.68366
icsd-618295-01-[MoC1-x]	-2.64826	-2.6486
icsd-635060-01-[Fersilicite-FeSi]	-2.64599	-2.64602
icsd-659856-01-[LiPt]	-2.63461	-2.63441
icsd-644708-01-[WC]	-2.63461	-2.63441
icsd-100654-01-[BiSe]	-2.62709	-2.62768
icsd-639879-01-[In5In4]	-2.55965	-2.55922
icsd-639227-01-[Si2U3]	-2.54457	-2.54456
icsd-240119-01-[AlLi]	-2.54008	-2.54014
icsd-103775-01-[NaTl]	-2.54007	-2.54085
icsd-239-01-[Cu3Se2]	-2.52363	-2.52283
icsd-638227-01-[Fluorite-CaF2]	-2.52057	-2.52019
icsd-248490-01-[Pt2Si]	-2.52056	-2.52018
icsd-169457-01-[ZrH2]	-2.52056	-2.52016
icsd-262070-01-[AlLi(hP8)]	-2.51067	-2.51124
icsd-161109-01-[CoSn]	-2.49203	-2.49193
icsd-103995-10-[Ga3Ti2]	-2.48677	-2.48705
icsd-16606-10-[Nb3Te4]	-2.48454	-2.48201
icsd-185626-01-[Al3Ni2]	-2.47442	-2.47395
icsd-611176-10-[Fe2P]	-2.46317	-2.46387
icsd-42472-01-[CoO]	-2.45986	-2.46006
icsd-181788-01-[NaCl]	-2.45985	-2.45988
icsd-629380-01-[Al3Os2]	-2.45756	-2.45797
icsd-629406-01-[Cu4Ti3]	-2.44404	-2.44464
icsd-610464-01-[PbClF/Cu2Sb]	-2.43858	-2.43618
icsd-105726-10-[Pd5Ti3]	-2.39069	-2.39072
icsd-59586-10-[Pd5Th3]	-2.39054	-2.39052
icsd-409859-01-[La2Sb]	-2.38666	-2.38671
icsd-161133-01-[Fe2Si(HT)]	-2.37071	-2.37053
icsd-105948-10-[InNi2]	-2.37071	-2.37053
icsd-659829-10-[Al2Li3]	-2.35656	-2.3557
icsd-30446-10-[Fe2B]	-2.34465	-2.34494
icsd-16504-10-[CrSi2]	-2.31079	-2.31118
icsd-58607-01-[Au2Ti]	-2.30053	-2.30036
icsd-58471-10-[CuZr2]	-2.3005	-2.30034
icsd-652553-01-[AlCr2-MoSi2]	-2.30049	-2.30034
icsd-155842-01-[Co5Fe11]	-2.29429	-2.29336
icsd-69557-01-[CdI2(hP9)]	-2.28205	-2.28158
icsd-73839-01-[Ni3S2]	-2.27975	-2.27861
icsd-106786-01-[Hg2Pt]	-2.26889	-2.26887
icsd-5258-10-[FeSi2]	-2.2206	-2.22062
icsd-609153-10-[AlPt3]	-2.16641	-2.16687
icsd-99787-01-[Fe3Pt]	-2.1664	-2.16648
icsd-648572-10-[CuInPt2]	-2.1664	-2.16649
icsd-181127-01-[Auricupride-AuCu3]	-2.1664	-2.16649
icsd-69199-10-[U3Si]	-2.1664	-2.16684
icsd-649037-10-[Ni3Ti]	-2.15427	-2.15551
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.14646	-2.14681
icsd-260285-10-[UCl3]	-2.14403	-2.14435
icsd-104506-10-[Ni3Sn]	-2.14403	-2.14426
icsd-416747-10-[Al3Zr]	-2.14392	-2.14366
icsd-640726-01-[CuSmP2]	-2.14392	-2.14366
icsd-643301-10-[Au3Cd]	-2.14391	-2.14367
icsd-420250-10-[LiPd2Tl]	-2.13286	-2.13289
icsd-105191-10-[Al3Ti]	-2.13286	-2.13289
icsd-655706-01-[Cu2Te(HT)]	-2.11211	-2.11104
icsd-635642-10-[Hg5Mn2]	-2.10864	-2.10733
icsd-189695-10-[CuHg2Ti]	-2.06823	-2.06756
icsd-188260-01-[Heusler-AlCu2Mn]	-2.06823	-2.06756
icsd-625334-10-[Laves(2H)-MgZn2]	-2.05988	-2.05985
icsd-246555-01-[Co2Nd]	-2.05982	-2.05977
icsd-635208-01-[CoGa3]	-2.03275	-2.0332
icsd-107998-01-[MoNi4]	-1.99493	-1.99465
icsd-42773-01-[IrGe4]	-1.98789	-1.9881
icsd-648748-01-[Pd4Se]	-1.96202	-1.96211
icsd-167735-01-[Ru2B3]	-1.95299	-1.95259
icsd-150584-01-[Fe13Ge3]	-1.92702	-1.92803
icsd-105521-01-[Al5W]	-1.90063	-1.90004
icsd-97006-01-[InMg2]	-1.77849	-1.77879
icsd-639148-01-[NiHg4]	-1.77086	-1.77096
icsd-108762-01-[Hg4Pt]	-1.77086	-1.77096
icsd-424636-01-[MnGa4]	-1.77086	-1.77096
icsd-58745-10-[Fe6Ge6Mg]	-1.52907	-1.52804

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.497	7.77	6.334	6.338	90.0	90.0	90.0
DFT	19.68	6.803	6.803	6.803	90.0	90.0	90.0

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

1	2	3	4	5	6
87.1	45.5	45.0	0.0	0.0	337.9
45.5	96.0	40.1	0.0	0.0	-1567.3
45.0	40.1	88.7	0.0	0.0	-2340.4
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
337.9	-1567.3	-2340.4	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.858	4.75	4.75	6.097	90.0	90.0	120.0
DFT	19.831	4.747	4.747	6.098	90.0	90.0	120.0

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

1	2	3	4	5	6
69.5	66.3	35.6	0.0	0.0	0.0
66.3	69.5	35.6	0.0	0.0	0.0
35.6	35.6	48.4	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	0.0
0.0	0.0	0.0	0.0	0.0	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.145	3.246	3.246	4.415	90.0	90.0	120.0
DFT	20.108	3.241	3.241	4.421	90.0	90.0	120.0

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

1	2	3	4	5	6
58.3	34.2	43.3	0.0	0.0	0.0
34.2	58.3	43.3	0.0	0.0	0.0
43.3	43.3	104.5	0.0	0.0	0.0
0.0	0.0	0.0	2.3	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.14	7.001	7.001	4.313	90.0	90.0	90.0
DFT	21.136	7.012	7.012	4.299	90.0	90.0	90.0

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

1	2	3	4	5	6
80.1	37.1	39.5	0.0	0.0	-0.3
37.1	80.1	39.5	0.0	0.0	0.3
39.5	39.5	75.4	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
-0.3	0.3	0.0	0.0	0.0	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.313	4.221	4.221	8.672	90.0	90.0	90.0
DFT	19.433	4.179	4.179	8.904	90.0	90.0	90.0

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

1	2	3	4	5	6
73.1	66.6	51.9	0.0	0.0	0.0
66.6	73.1	51.9	0.0	0.0	0.0
51.9	51.9	64.6	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	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.72	3.404	3.404	3.404	90.0	90.0	90.0
DFT	19.656	3.4	3.4	3.4	90.0	90.0	90.0

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

1	2	3	4	5	6
54.8	68.7	68.7	0.0	0.0	0.0
68.7	54.8	68.7	0.0	0.0	0.0
68.7	68.7	54.8	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	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.211	4.324	4.324	4.324	90.0	90.0	90.0
DFT	20.155	4.32	4.32	4.32	90.0	90.0	90.0

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

1	2	3	4	5	6
73.9	32.1	32.1	0.0	0.0	0.0
32.1	73.9	32.1	0.0	0.0	0.0
32.1	32.1	73.9	0.0	0.0	0.0
0.0	0.0	0.0	29.0	0.0	0.0
0.0	0.0	0.0	0.0	29.0	0.0
0.0	0.0	0.0	0.0	0.0	29.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.438	4.21	4.21	6.917	90.0	90.0	90.0
DFT	20.864	4.224	4.224	7.016	90.0	90.0	90.0

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

1	2	3	4	5	6
95.5	24.5	23.2	0.0	0.0	0.0
24.5	95.5	23.2	0.0	0.0	0.0
23.2	23.2	93.9	0.0	0.0	0.0
0.0	0.0	0.0	21.7	0.0	0.0
0.0	0.0	0.0	0.0	21.7	0.0
0.0	0.0	0.0	0.0	0.0	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.529	4.224	4.224	17.509	90.0	90.0	90.0
DFT	19.421	4.245	4.245	17.242	90.0	90.0	90.0

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

1	2	3	4	5	6
61.5	52.5	50.2	0.0	0.0	0.0
52.5	61.5	50.2	0.0	0.0	0.0
50.2	50.2	69.7	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	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.285	5.455	5.455	5.455	90.0	90.0	90.0
DFT	20.047	5.433	5.433	5.433	90.0	90.0	90.0

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

1	2	3	4	5	6
69.2	48.3	48.3	0.0	0.0	0.0
48.3	69.2	48.3	0.0	0.0	0.0
48.3	48.3	69.2	0.0	0.0	0.0
0.0	0.0	0.0	-90382.3	0.0	0.0
0.0	0.0	0.0	0.0	-90382.4	0.0
0.0	0.0	0.0	0.0	0.0	-90382.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.475	7.063	7.063	4.104	90.0	90.0	90.0
DFT	20.474	7.072	7.072	4.093	90.0	90.0	90.0

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

1	2	3	4	5	6
103.2	57.5	37.0	0.0	0.0	0.0
57.5	103.2	37.0	0.0	0.0	0.0
37.0	37.0	81.5	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	16.5	0.0
0.0	0.0	0.0	0.0	0.0	29.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.377	6.126	6.126	5.015	90.0	90.0	120.0
DFT	20.348	6.129	6.129	5.004	90.0	90.0	120.0

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

1	2	3	4	5	6
57.7	27.3	29.2	0.0	0.0	0.0
27.3	57.7	29.2	0.0	0.0	0.0
29.2	29.2	72.2	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.855	3.781	15.787	6.289	90.0	90.0	90.0
DFT	20.488	3.871	14.194	6.713	90.0	90.0	90.0

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

1	2	3	4	5	6
98.8	1854.2	1873.1	0.0	1813.1	0.0
1854.2	9394.2	6754.4	504.2	4653.9	0.0
1873.1	6754.4	4206.2	504.6	2056.4	0.0
0.0	504.2	504.6	-2003.6	505.7	0.0
1813.1	4653.9	2056.4	505.7	16.4	0.1
0.0	0.0	0.0	0.0	0.1	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.014	4.017	4.017	7.815	90.0	90.0	90.0
DFT	20.932	4.148	4.148	7.298	90.0	90.0	90.0

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

1	2	3	4	5	6
2.0	94.5	33.5	0.0	0.0	0.0
94.5	2.0	33.5	0.0	0.0	0.0
33.5	33.5	68.0	0.0	0.0	0.0
0.0	0.0	0.0	44580.3	0.0	0.0
0.0	0.0	0.0	0.0	44580.3	0.0
0.0	0.0	0.0	0.0	0.0	32.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.488	5.962	5.962	5.065	90.0	90.0	120.0
DFT	19.485	5.946	5.946	5.091	90.0	90.0	120.0

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

1	2	3	4	5	6
89.4	58.0	56.2	0.0	0.0	0.0
58.0	89.3	56.2	0.0	0.0	0.0
56.2	56.2	79.0	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	15.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.57	6.039	6.039	9.915	90.0	90.0	120.0
DFT	19.523	5.999	5.999	10.021	90.0	90.0	120.0

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

1	2	3	4	5	6
85.0	52.5	54.8	0.0	0.0	0.0
52.5	85.0	54.8	0.0	0.0	0.0
54.8	54.8	89.6	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	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.648	7.14	7.14	4.209	90.0	90.0	120.0
DFT	20.434	7.168	7.168	4.133	90.0	90.0	120.0

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

1	2	3	4	5	6
109.2	42.0	33.7	0.0	0.0	0.0
42.0	109.2	33.7	0.0	0.0	0.0
33.7	33.7	114.0	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	28.0	0.0
0.0	0.0	0.0	0.0	0.0	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.56	7.145	7.145	3.831	90.0	90.0	90.0
DFT	19.532	7.16	7.16	3.81	90.0	90.0	90.0

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

1	2	3	4	5	6
50.0	25.6	36.8	0.0	0.0	1.6
25.6	50.0	36.8	0.0	0.0	-1.6
36.8	36.8	54.6	0.0	0.0	0.0
0.0	0.0	0.0	29.1	0.0	0.0
0.0	0.0	0.0	0.0	29.1	0.0
1.6	-1.6	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.768	5.611	5.611	10.02	90.0	90.0	120.0
DFT	22.849	5.611	5.611	10.056	90.0	90.0	120.0

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

1	2	3	4	5	6
-220574.3	-7806.5	-74285.4	0.0	0.0	35498.3
-7806.5	-122935.9	-61454.7	0.0	0.0	-35498.8
-74285.4	-61454.7	40.9	0.0	0.0	-35499.8
0.0	0.0	0.0	-27.2	0.0	0.0
0.0	0.0	0.0	0.0	-27.2	0.0
35498.3	-35498.8	-35499.8	0.0	0.0	141999.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.489	5.217	5.217	7.441	90.0	90.0	120.0
DFT	19.476	5.188	5.188	7.521	90.0	90.0	120.0

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

1	2	3	4	5	6
55.9	37.7	35.5	0.0	0.0	0.0
37.7	55.9	35.5	0.0	0.0	0.0
35.5	35.5	100.6	0.0	0.0	0.0
0.0	0.0	0.0	5.8	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.712	6.807	6.807	6.807	90.0	90.0	90.0
DFT	19.64	6.799	6.799	6.799	90.0	90.0	90.0

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

1	2	3	4	5	6
10.3	63.3	63.3	0.0	0.0	0.0
63.3	10.3	63.3	0.0	0.0	0.0
63.3	63.3	10.3	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	20.9	0.0
0.0	0.0	0.0	0.0	0.0	20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.926	4.863	4.863	5.838	90.0	90.0	120.0
DFT	19.955	4.866	4.866	5.839	90.0	90.0	120.0

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

1	2	3	4	5	6
101.1	78.5	46.8	0.0	0.0	0.3
78.5	81.2	41.6	0.0	0.0	0.0
46.8	41.6	84.7	0.0	0.0	0.0
0.0	0.0	0.0	-10.0	0.0	0.0
0.0	0.0	0.0	0.0	-10.0	0.0
0.3	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.355	4.262	4.262	4.262	90.0	90.0	90.0
DFT	19.4	4.265	4.265	4.265	90.0	90.0	90.0

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

1	2	3	4	5	6
75.9	48.9	48.9	0.0	0.0	0.0
48.9	75.9	48.9	0.0	0.0	0.0
48.9	48.9	75.9	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 (NiAs(B81)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.818	3.272	3.272	8.551	90.0	90.0	120.0
DFT	19.832	3.276	3.276	8.537	90.0	90.0	120.0

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

1	2	3	4	5	6
66.7	41.9	45.7	0.0	0.0	0.0
41.9	66.7	45.7	0.0	0.0	0.0
45.7	45.7	164.0	0.0	0.0	0.0
0.0	0.0	0.0	30.2	0.0	0.0
0.0	0.0	0.0	0.0	30.2	0.0
0.0	0.0	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.53	4.32	4.32	8.801	90.0	90.0	90.0
DFT	20.536	4.316	4.316	8.818	90.0	90.0	90.0

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

1	2	3	4	5	6
74.2	35.2	40.4	0.0	0.0	0.0
35.2	74.2	40.4	0.0	0.0	0.0
40.4	40.4	87.0	0.0	0.0	0.0
0.0	0.0	0.0	18.6	0.0	0.0
0.0	0.0	0.0	0.0	18.6	0.0
0.0	0.0	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.901	7.274	7.274	3.95	90.0	90.0	90.0
DFT	20.957	7.265	7.265	3.971	90.0	90.0	90.0

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

1	2	3	4	5	6
3.1	143.2	46.7	0.0	0.0	0.0
143.2	3.1	46.7	0.0	0.0	0.0
46.7	46.7	62.1	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	21.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.334	5.822	5.822	8.313	90.0	90.0	120.0
DFT	20.635	5.803	5.803	8.492	90.0	90.0	120.0

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

1	2	3	4	5	6
84.5	77.0	64.6	0.0	0.0	0.0
77.0	84.5	64.6	0.0	0.0	0.0
64.6	64.6	89.9	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.414	5.231	5.231	7.754	90.0	90.0	120.0
DFT	20.371	5.257	5.257	7.66	90.0	90.0	120.0

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

1	2	3	4	5	6
67.6	49.6	42.6	0.0	0.0	0.0
49.6	67.6	42.6	0.0	0.0	0.0
42.6	42.6	78.7	0.0	0.0	0.0
0.0	0.0	0.0	5.1	0.0	0.0
0.0	0.0	0.0	0.0	5.1	0.0
0.0	0.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.429	6.888	6.888	6.888	90.0	90.0	90.0
DFT	20.398	6.885	6.885	6.885	90.0	90.0	90.0

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

1	2	3	4	5	6
35.0	62.0	62.0	0.0	0.0	0.0
62.0	35.0	62.0	0.0	0.0	0.0
62.0	62.0	35.0	0.0	0.0	0.0
0.0	0.0	0.0	22.9	0.0	0.0
0.0	0.0	0.0	0.0	22.9	0.0
0.0	0.0	0.0	0.0	0.0	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.182	6.1	6.1	10.02	90.0	90.0	120.0
DFT	20.201	6.102	6.102	10.023	90.0	90.0	120.0

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

1	2	3	4	5	6
61.3	23.8	19.2	0.0	0.0	0.0
23.8	61.3	19.2	0.0	0.0	0.0
19.2	19.2	90.1	0.0	0.0	0.0
0.0	0.0	0.0	14.8	0.0	0.0
0.0	0.0	0.0	0.0	14.8	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.567	4.342	4.342	17.456	90.0	90.0	90.0
DFT	20.506	4.35	4.35	17.339	90.0	90.0	90.0

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

1	2	3	4	5	6
71.4	29.2	34.5	0.0	0.0	0.0
29.2	71.4	34.5	0.0	0.0	0.0
34.5	34.5	70.7	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	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.445	3.153	3.153	3.912	90.0	90.0	90.0
DFT	19.422	3.14	3.14	3.94	90.0	90.0	90.0

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

1	2	3	4	5	6
98.2	41.8	45.8	0.0	0.0	0.0
41.8	98.2	45.8	0.0	0.0	0.0
45.8	45.8	93.6	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.392	6.995	6.995	6.995	90.0	90.0	90.0
DFT	21.221	6.976	6.976	6.976	90.0	90.0	90.0

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

1	2	3	4	5	6
44.7	53.3	53.3	0.0	0.0	0.0
53.3	44.7	53.3	0.0	0.0	0.0
53.3	53.3	44.7	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	7.5