gtinv-725 (Ca-Ga-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	Ca
0.25	-0.2486	icsd-104506-10-[Ni3Sn]
0.25	-0.2486	icsd-260285-10-[UCl3]
0.4	-0.3902	icsd-639227-01-[Si2U3]
0.5	-0.4393	icsd-42428-01-[Fe3Pt]
0.5	-0.4393	icsd-102712-01-[CoU]
0.5	-0.4393	icsd-108707-01-[HgMn]
0.5	-0.4393	icsd-633467-01-[FeSe(tP2)]
0.5	-0.4393	icsd-59508-01-[AuCu]
0.5	-0.4393	icsd-106325-01-[BiIn]
0.5	-0.4393	icsd-650527-01-[CsCl]
0.5	-0.4393	icsd-168897-01-[LaI]
0.5	-0.4393	icsd-618702-01-[ScTe]
0.5	-0.4393	icsd-611618-01-[TiAs]
0.5	-0.4393	icsd-659806-01-[GeTe(subcell)]
0.5	-0.4393	icsd-659856-01-[LiPt]
0.5	-0.4393	icsd-644708-01-[WC]
0.5	-0.4393	icsd-626692-01-[Nickeline-NiAs]
0.5	-0.4393	icsd-639037-01-[HgIn]
0.5	-0.4393	icsd-55492-01-[BaPt]
0.6	-0.4842	icsd-659829-01-[Al2Li3]
0.6	-0.4842	icsd-185626-10-[Al3Ni2]
0.6667	-0.4497	icsd-610464-10-[PbClF/Cu2Sb]
0.75	-0.3705	icsd-260285-01-[UCl3]
0.75	-0.3705	icsd-104506-01-[Ni3Sn]
0.8333	-0.2594	icsd-105521-10-[Al5W]
1.0	0.0	Ga

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-610464-10-[PbClF/Cu2Sb]	-2.83934	-2.83956
icsd-246555-10-[Co2Nd]	-2.83436	-2.8349
icsd-625334-01-[Laves(2H)-MgZn2]	-2.82894	-2.82903
icsd-260285-01-[UCl3]	-2.81729	-2.81848
icsd-104506-01-[Ni3Sn]	-2.81722	-2.81857
icsd-409859-10-[La2Sb]	-2.78696	-2.78757
icsd-649037-01-[Ni3Ti]	-2.78191	-2.78448
icsd-59586-01-[Pd5Th3]	-2.77442	-2.77763
icsd-99787-10-[Fe3Pt]	-2.77003	-2.77004
icsd-181127-10-[Auricupride-AuCu3]	-2.77003	-2.77004
icsd-648572-01-[CuInPt2]	-2.77003	-2.77004
icsd-69199-01-[U3Si]	-2.77003	-2.77011
icsd-609153-01-[AlPt3]	-2.77003	-2.77011
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.76126	-2.76143
icsd-416747-01-[Al3Zr]	-2.75205	-2.74577
icsd-640726-10-[CuSmP2]	-2.75198	-2.74576
icsd-643301-01-[Au3Cd]	-2.75196	-2.74576
icsd-150584-10-[Fe13Ge3]	-2.7342	-2.71943
icsd-155842-10-[Co5Fe11]	-2.72941	-2.73808
icsd-107998-10-[MoNi4]	-2.71998	-2.7218
icsd-103995-01-[Ga3Ti2]	-2.71934	-2.71863
icsd-58607-10-[Au2Ti]	-2.71839	-2.71898
icsd-652553-10-[AlCr2-MoSi2]	-2.71834	-2.71898
icsd-58471-01-[CuZr2]	-2.71826	-2.71899
icsd-420250-01-[LiPd2Tl]	-2.71774	-2.71678
icsd-105191-01-[Al3Ti]	-2.71773	-2.71678
icsd-42428-01-[Fe3Pt]	-2.71209	-2.71318
icsd-108707-01-[HgMn]	-2.71207	-2.71375
icsd-59508-01-[AuCu]	-2.71207	-2.71375
icsd-633467-01-[FeSe(tP2)]	-2.71207	-2.71375
icsd-106325-01-[BiIn]	-2.71203	-2.71334
icsd-650527-01-[CsCl]	-2.71203	-2.71377
icsd-102712-01-[CoU]	-2.71198	-2.71317
icsd-105726-01-[Pd5Ti3]	-2.70739	-2.70733
icsd-611176-01-[Fe2P]	-2.70354	-2.7063
icsd-618295-01-[MoC1-x]	-2.70336	-2.70346
icsd-629380-10-[Al3Os2]	-2.70155	-2.70178
icsd-239-10-[Cu3Se2]	-2.70124	-2.70136
icsd-167735-10-[Ru2B3]	-2.6948	-2.69545
icsd-105948-01-[InNi2]	-2.67521	-2.67672
icsd-161133-10-[Fe2Si(HT)]	-2.67521	-2.67672
icsd-42773-10-[IrGe4]	-2.67344	-2.68464
icsd-189695-01-[CuHg2Ti]	-2.67296	-2.67481
icsd-188260-10-[Heusler-AlCu2Mn]	-2.67293	-2.67481
icsd-639879-10-[In5In4]	-2.66737	-2.66539
icsd-58745-01-[Fe6Ge6Mg]	-2.65368	-2.64722
icsd-16606-01-[Nb3Te4]	-2.65183	-2.64611
icsd-105521-10-[Al5W]	-2.6518	-2.65031
icsd-659829-01-[Al2Li3]	-2.65029	-2.64995
icsd-635642-01-[Hg5Mn2]	-2.63917	-2.62833
icsd-262070-01-[AlLi(hP8)]	-2.62916	-2.62954
icsd-16504-01-[CrSi2]	-2.62793	-2.62278
icsd-648748-10-[Pd4Se]	-2.61442	-2.61439
icsd-30446-01-[Fe2B]	-2.60737	-2.60955
icsd-639879-01-[In5In4]	-2.60494	-2.60928
icsd-629406-10-[Cu4Ti3]	-2.60322	-2.60528
icsd-97006-10-[InMg2]	-2.60069	-2.60043
icsd-106786-10-[Hg2Pt]	-2.57925	-2.57962
icsd-639227-01-[Si2U3]	-2.57106	-2.5715
icsd-629380-01-[Al3Os2]	-2.56989	-2.57166
icsd-655706-10-[Cu2Te(HT)]	-2.55754	-2.55785
icsd-105726-10-[Pd5Ti3]	-2.53502	-2.53532
icsd-103995-10-[Ga3Ti2]	-2.52847	-2.52696
icsd-185626-01-[Al3Ni2]	-2.52775	-2.52062
icsd-16606-10-[Nb3Te4]	-2.52769	-2.53828
icsd-635060-01-[Fersilicite-FeSi]	-2.5252	-2.5223
icsd-611457-01-[NbAs]	-2.52372	-2.52486
icsd-105636-01-[PbU]	-2.52372	-2.52487
icsd-69557-10-[CdI2(hP9)]	-2.52163	-2.52236
icsd-639227-10-[Si2U3]	-2.51419	-2.51392
icsd-5258-01-[FeSi2]	-2.51329	-2.51283
icsd-629406-01-[Cu4Ti3]	-2.49589	-2.49607
icsd-55492-01-[BaPt]	-2.49504	-2.49628
icsd-59586-10-[Pd5Th3]	-2.48742	-2.49267
icsd-52294-01-[GeTe(supercell)]	-2.4785	-2.4789
icsd-639037-01-[HgIn]	-2.47847	-2.4789
icsd-659806-01-[GeTe(subcell)]	-2.47847	-2.4789
icsd-58607-01-[Au2Ti]	-2.47657	-2.47473
icsd-652553-01-[AlCr2-MoSi2]	-2.47641	-2.47473
icsd-58471-10-[CuZr2]	-2.47634	-2.47472
icsd-100654-01-[BiSe]	-2.46824	-2.46742
icsd-30446-10-[Fe2B]	-2.46596	-2.46818
icsd-644708-01-[WC]	-2.4626	-2.46146
icsd-659856-01-[LiPt]	-2.46259	-2.46145
icsd-611618-01-[TiAs]	-2.46162	-2.46099
icsd-618702-01-[ScTe]	-2.46161	-2.46099
icsd-185626-10-[Al3Ni2]	-2.46022	-2.45961
icsd-73839-10-[Ni3S2]	-2.45952	-2.45928
icsd-611176-10-[Fe2P]	-2.45563	-2.46869
icsd-239-01-[Cu3Se2]	-2.4524	-2.45865
icsd-168897-01-[LaI]	-2.44876	-2.44703
icsd-626692-01-[Nickeline-NiAs]	-2.44875	-2.44703
icsd-161133-01-[Fe2Si(HT)]	-2.44124	-2.4406
icsd-105948-10-[InNi2]	-2.44124	-2.4406
icsd-635208-10-[CoGa3]	-2.40946	-2.40717
icsd-106786-01-[Hg2Pt]	-2.38787	-2.3894
icsd-610464-01-[PbClF/Cu2Sb]	-2.38716	-2.40149
icsd-240119-01-[AlLi]	-2.38223	-2.38109
icsd-103775-01-[NaTl]	-2.38199	-2.38113
icsd-42472-01-[CoO]	-2.37381	-2.37636
icsd-181788-01-[NaCl]	-2.37381	-2.3764
icsd-5258-10-[FeSi2]	-2.37224	-2.37204
icsd-409859-01-[La2Sb]	-2.36522	-2.36211
icsd-248490-01-[Pt2Si]	-2.35463	-2.35513
icsd-638227-01-[Fluorite-CaF2]	-2.35462	-2.35514
icsd-169457-01-[ZrH2]	-2.35459	-2.35511
icsd-155842-01-[Co5Fe11]	-2.31528	-2.32841
icsd-635208-01-[CoGa3]	-2.3095	-2.28202
icsd-16504-10-[CrSi2]	-2.3081	-2.31016
icsd-69557-01-[CdI2(hP9)]	-2.29435	-2.29534
icsd-659829-10-[Al2Li3]	-2.28932	-2.27314
icsd-169457-10-[ZrH2]	-2.28128	-2.2812
icsd-248490-10-[Pt2Si]	-2.28118	-2.28117
icsd-638227-10-[Fluorite-CaF2]	-2.28116	-2.28128
icsd-635642-10-[Hg5Mn2]	-2.2666	-2.2631
icsd-260285-10-[UCl3]	-2.26112	-2.26167
icsd-104506-10-[Ni3Sn]	-2.26112	-2.26165
icsd-649037-10-[Ni3Ti]	-2.23845	-2.23071
icsd-181127-01-[Auricupride-AuCu3]	-2.21986	-2.22051
icsd-609153-10-[AlPt3]	-2.21986	-2.22059
icsd-648572-10-[CuInPt2]	-2.21986	-2.22051
icsd-69199-10-[U3Si]	-2.21986	-2.2206
icsd-99787-01-[Fe3Pt]	-2.21986	-2.22051
icsd-189695-10-[CuHg2Ti]	-2.20791	-2.20668
icsd-188260-01-[Heusler-AlCu2Mn]	-2.20791	-2.20668
icsd-105191-10-[Al3Ti]	-2.20776	-2.20665
icsd-420250-10-[LiPd2Tl]	-2.20776	-2.20665
icsd-640726-01-[CuSmP2]	-2.20762	-2.23886
icsd-416747-10-[Al3Zr]	-2.20757	-2.23884
icsd-643301-10-[Au3Cd]	-2.20756	-2.23885
icsd-648748-01-[Pd4Se]	-2.20664	-2.20806
icsd-161109-01-[CoSn]	-2.17922	-2.18177
icsd-42773-01-[IrGe4]	-2.17479	-2.19507
icsd-167735-01-[Ru2B3]	-2.14439	-2.14397
icsd-107998-01-[MoNi4]	-2.11371	-2.11461
icsd-150584-01-[Fe13Ge3]	-2.10177	-2.09465
icsd-424636-10-[MnGa4]	-2.06905	-2.06803
icsd-108762-10-[Hg4Pt]	-2.06904	-2.06803
icsd-639148-10-[NiHg4]	-2.06904	-2.06803
icsd-424636-01-[MnGa4]	-2.05564	-2.05468
icsd-108762-01-[Hg4Pt]	-2.05564	-2.05468
icsd-639148-01-[NiHg4]	-2.05564	-2.05468
icsd-97006-01-[InMg2]	-2.05101	-2.04826
icsd-105521-01-[Al5W]	-2.03929	-2.03953
icsd-73839-01-[Ni3S2]	-2.0147	-2.0121
icsd-655706-01-[Cu2Te(HT)]	-1.99402	-1.99403
icsd-625334-10-[Laves(2H)-MgZn2]	-1.90396	-1.90449
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.88953	-1.88918
icsd-58745-10-[Fe6Ge6Mg]	-1.78058	-1.75625
icsd-246555-01-[Co2Nd]	-1.77813	-1.7783

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.661	7.335	7.335	7.335	90.0	90.0	90.0
DFT	24.817	7.35	7.35	7.35	90.0	90.0	90.0

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

1	2	3	4	5	6
50.8	17.1	17.1	0.0	0.0	0.0
17.1	50.8	17.1	0.0	0.0	0.0
17.1	17.1	50.8	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.654	5.401	5.401	7.042	90.0	90.0	120.0
DFT	28.945	5.361	5.361	6.978	90.0	90.0	120.0

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

1	2	3	4	5	6
23.7	17.4	-3.0	0.0	0.0	0.0
17.4	23.7	-3.0	0.0	0.0	0.0
-3.0	-3.0	31.4	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	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.661	3.667	3.667	3.667	90.0	90.0	90.0
DFT	28.27	3.765	3.765	4.605	90.0	90.0	120.0

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

1	2	3	4	5	6
50.8	17.1	17.1	0.0	0.0	0.0
17.1	50.8	17.1	0.0	0.0	0.0
17.1	17.1	50.8	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.527	6.764	8.863	5.728	90.0	90.0	102.47
DFT	34.352	7.783	7.783	5.671	90.0	90.0	90.0

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

1	2	3	4	5	6
32.5	8.8	2.2	0.0	0.0	-7.9
8.8	27.7	10.9	0.0	0.0	4.3
2.2	10.9	35.9	0.0	0.0	6.7
0.0	0.0	0.0	9.9	1.5	0.0
0.0	0.0	0.0	1.5	7.7	0.0
-7.9	4.3	6.7	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.132	4.371	4.371	8.43	90.0	90.0	90.0
DFT	21.071	4.344	4.344	8.932	90.0	90.0	90.0

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

1	2	3	4	5	6
69.6	34.6	12.9	0.0	0.0	0.0
34.6	69.6	12.9	0.0	0.0	0.0
12.9	12.9	40.1	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	39.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.661	3.667	3.667	3.667	90.0	90.0	90.0
DFT	24.834	3.676	3.676	3.676	90.0	90.0	90.0

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

1	2	3	4	5	6
50.8	17.1	17.1	0.0	0.0	0.0
17.1	50.8	17.1	0.0	0.0	0.0
17.1	17.1	50.8	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.616	5.019	5.019	5.019	90.0	90.0	90.0
DFT	31.189	4.997	4.997	4.997	90.0	90.0	90.0

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

1	2	3	4	5	6
21.4	11.5	11.5	0.0	0.0	0.0
11.5	21.4	11.5	0.0	0.0	0.0
11.5	11.5	21.4	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	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.226	4.834	4.834	8.016	90.0	90.0	90.0
DFT	31.002	4.722	4.722	8.342	90.0	90.0	90.0

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

1	2	3	4	5	6
40.1	25.7	21.3	0.0	0.0	0.0
25.7	40.1	21.3	0.0	0.0	0.0
21.3	21.3	50.0	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.59	4.357	4.357	17.354	90.0	90.0	90.0
DFT	20.873	4.424	4.424	17.06	90.0	90.0	90.0

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

1	2	3	4	5	6
60.5	25.7	13.6	0.0	0.0	0.0
25.7	60.5	13.6	0.0	0.0	0.0
13.6	13.6	37.5	0.0	0.0	0.0
0.0	0.0	0.0	27.4	0.0	0.0
0.0	0.0	0.0	0.0	27.4	0.0
0.0	0.0	0.0	0.0	0.0	38.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.217	6.016	6.016	6.016	90.0	90.0	90.0
DFT	26.633	5.973	5.973	5.973	90.0	90.0	90.0

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

1	2	3	4	5	6
32.4	31.7	31.7	0.0	0.0	0.0
31.7	32.4	31.7	0.0	0.0	0.0
31.7	31.7	32.4	0.0	0.0	0.0
0.0	0.0	0.0	-323257.7	0.0	0.0
0.0	0.0	0.0	0.0	-323257.7	0.0
0.0	0.0	0.0	0.0	0.0	-323257.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.761	7.921	7.921	4.425	90.0	90.0	90.0
DFT	28.381	8.382	8.382	4.04	90.0	90.0	90.0

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

1	2	3	4	5	6
42.5	5.2	20.6	0.0	0.0	0.0
5.2	42.5	20.6	0.0	0.0	0.0
20.6	20.6	47.3	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.887	7.496	7.532	5.1	90.0	90.0	113.99
DFT	30.812	7.222	7.222	5.458	90.0	90.0	120.0

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

1	2	3	4	5	6
30.2	19.4	20.6	0.0	0.0	-0.2
19.4	32.9	21.6	0.0	0.0	2.1
20.6	21.6	43.2	0.0	0.0	-3.0
0.0	0.0	0.0	20.7	-1.5	0.0
0.0	0.0	0.0	-1.5	22.5	0.0
-0.2	2.1	-3.0	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	24.098	4.387	14.452	7.002	77.74	90.0	90.0
DFT	24.877	4.315	15.185	6.834	90.0	90.0	90.0

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

1	2	3	4	5	6
59.8	22.7	29.2	-4.2	0.0	0.0
22.7	59.8	23.5	4.2	0.0	0.0
29.2	23.5	51.9	-3.5	0.0	0.0
-4.2	4.2	-3.5	18.1	0.0	0.0
0.0	0.0	0.0	0.0	25.7	-3.7
0.0	0.0	0.0	0.0	-3.7	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.362	4.442	4.442	7.105	90.0	90.0	90.0
DFT	22.9	4.362	4.362	7.22	90.0	90.0	90.0

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

1	2	3	4	5	6
61.9	31.8	38.4	0.0	0.0	0.0
31.8	61.9	38.4	0.0	0.0	0.0
38.4	38.4	75.4	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	0.0
0.0	0.0	0.0	0.0	25.3	0.0
0.0	0.0	0.0	0.0	0.0	29.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.963	6.711	6.711	4.594	90.0	90.0	125.84
DFT	21.161	6.552	6.552	4.554	90.0	90.0	120.0

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

1	2	3	4	5	6
57.4	19.2	23.6	0.0	0.0	2.4
19.2	59.8	16.0	0.0	0.0	-0.7
23.6	16.0	80.0	0.0	0.0	-5.3
0.0	0.0	0.0	26.9	-0.5	0.0
0.0	0.0	0.0	-0.5	27.6	0.0
2.4	-0.7	-5.3	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.633	6.246	6.246	9.772	90.0	90.0	120.0
DFT	20.552	6.235	6.235	9.769	90.0	90.0	120.0

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

1	2	3	4	5	6
56.2	12.5	16.3	0.0	0.0	0.0
12.5	56.2	16.3	0.0	0.0	0.0
16.3	16.3	89.4	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.432	8.296	8.296	4.596	90.0	90.0	120.0
DFT	30.271	8.701	8.701	4.156	90.0	90.0	120.0

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

1	2	3	4	5	6
34.4	17.2	24.2	0.0	0.0	0.0
17.2	34.4	24.2	0.0	0.0	0.0
24.2	24.2	29.9	0.0	0.0	0.0
0.0	0.0	0.0	19.0	0.0	0.0
0.0	0.0	0.0	0.0	19.0	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.465	6.602	6.602	4.679	83.12	96.88	105.07
DFT	20.913	6.951	6.951	4.329	90.0	90.0	90.0

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

1	2	3	4	5	6
45.6	29.3	19.4	-3.3	-8.1	10.2
29.3	58.4	15.8	9.5	0.0	14.1
19.4	15.8	87.2	-1.1	1.5	-6.8
-3.3	9.5	-1.1	31.4	0.7	0.0
-8.1	0.0	1.5	0.7	31.0	-4.7
10.2	14.1	-6.8	0.0	-4.7	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.83	12.215	7.056	7.368	90.0	90.0	141.65
DFT	35.783	8.109	8.109	7.541	90.0	90.0	120.0

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

1	2	3	4	5	6
8391.0	-138.8	5991.8	402.0	20141.9	-6437.0
-138.8	34.3	6.7	0.0	0.0	-0.1
5991.8	6.7	52.0	0.0	0.0	-2.1
402.0	0.0	0.0	1614.2	39485.3	0.0
20141.9	0.0	0.0	39485.3	-80566.9	0.0
-6437.0	-0.1	-2.1	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.218	5.864	5.846	8.118	89.39	89.58	134.06
DFT	23.529	5.381	5.381	8.443	90.0	90.0	120.0

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

1	2	3	4	5	6
91.9	28.4	19.9	3.2	-8.7	8.5
28.4	110.0	17.1	7.1	-1.8	-3.3
19.9	17.1	63.6	11.4	-10.5	1.7
3.2	7.1	11.4	9.5	-7.4	-6.4
-8.7	-1.8	-10.5	-7.4	15.6	0.3
8.5	-3.3	1.7	-6.4	0.3	34.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.465	5.605	5.605	5.972	90.0	90.0	134.09
DFT	22.26	5.023	5.023	6.112	90.0	90.0	120.0

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

1	2	3	4	5	6
96.4	27.3	10.7	0.0	0.0	0.0
27.3	71.5	16.5	0.0	0.0	-12.8
10.7	16.5	75.0	0.0	0.0	3.0
0.0	0.0	0.0	26.2	13.2	0.0
0.0	0.0	0.0	13.2	0.7	0.0
0.0	-12.8	3.0	0.0	0.0	27.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.368	4.335	4.335	4.335	90.0	90.0	90.0
DFT	20.446	4.341	4.341	4.341	90.0	90.0	90.0

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

1	2	3	4	5	6
64.9	19.6	19.6	0.0	0.0	0.0
19.6	64.9	19.6	0.0	0.0	0.0
19.6	19.6	64.9	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	41.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.661	3.667	3.667	7.335	90.0	90.0	90.0
DFT	27.771	3.656	3.656	9.596	90.0	90.0	120.0

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

1	2	3	4	5	6
50.8	17.1	17.1	0.0	0.0	0.0
17.1	50.8	17.1	0.0	0.0	0.0
17.1	17.1	50.8	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.417	5.562	5.562	7.866	90.0	90.0	90.0
DFT	30.669	5.559	5.559	7.938	90.0	90.0	90.0

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

1	2	3	4	5	6
45.2	19.0	26.0	0.0	0.0	0.0
19.0	45.2	26.0	0.0	0.0	0.0
26.0	26.0	38.2	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.543	8.609	8.609	3.581	90.0	90.0	90.0
DFT	26.081	8.562	8.562	3.557	90.0	90.0	90.0

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

1	2	3	4	5	6
14.2	65.8	20.9	0.0	0.0	0.0
65.8	20.1	24.7	0.0	0.0	0.0
20.9	24.7	47.4	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	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.225	5.675	5.675	9.133	90.0	90.0	120.0
DFT	21.313	5.629	5.629	9.319	90.0	90.0	120.0

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

1	2	3	4	5	6
76.7	11.9	3.2	0.0	0.0	0.0
11.9	76.7	3.2	0.0	0.0	0.0
3.2	3.2	40.4	0.0	0.0	0.0
0.0	0.0	0.0	25.2	0.0	0.0
0.0	0.0	0.0	0.0	25.2	0.0
0.0	0.0	0.0	0.0	0.0	32.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.995	5.865	5.865	8.759	90.0	90.0	120.0
DFT	29.477	5.869	5.869	8.892	90.0	90.0	120.0

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

1	2	3	4	5	6
44.8	27.2	13.4	0.0	0.0	0.0
27.2	44.8	13.4	0.0	0.0	0.0
13.4	13.4	66.2	0.0	0.0	0.0
0.0	0.0	0.0	-6.5	0.0	0.0
0.0	0.0	0.0	0.0	-6.5	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.339	7.401	7.401	7.401	90.0	90.0	90.0
DFT	25.699	7.436	7.436	7.436	90.0	90.0	90.0

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

1	2	3	4	5	6
16.8	40.0	40.0	0.0	0.0	0.0
40.0	16.8	40.0	0.0	0.0	0.0
40.0	40.0	16.8	0.0	0.0	0.0
0.0	0.0	0.0	-40.6	0.0	0.0
0.0	0.0	0.0	0.0	-40.6	0.0
0.0	0.0	0.0	0.0	0.0	-40.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.075	7.214	7.214	11.386	90.0	90.0	120.0
DFT	30.979	7.13	7.13	11.258	90.0	90.0	120.0

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

1	2	3	4	5	6
29.8	8.6	8.0	0.0	0.0	0.0
8.6	29.8	8.0	0.0	0.0	0.0
8.0	8.0	42.3	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.058	5.344	5.344	17.401	90.0	90.0	90.0
DFT	30.652	5.241	5.241	17.854	90.0	90.0	90.0

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

1	2	3	4	5	6
28.1	5.5	17.5	0.0	0.0	0.0
5.5	28.1	17.5	0.0	0.0	0.0
17.5	17.5	32.5	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.661	3.667	3.667	3.667	90.0	90.0	90.0
DFT	24.767	3.668	3.668	3.681	90.0	90.0	90.0

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

1	2	3	4	5	6
50.8	17.1	17.1	0.0	0.0	0.0
17.1	50.8	17.1	0.0	0.0	0.0
17.1	17.1	50.8	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.417	7.866	7.866	7.866	90.0	90.0	90.0
DFT	30.604	7.882	7.882	7.882	90.0	90.0	90.0

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

1	2	3	4	5	6
38.2	26.0	26.0	0.0	0.0	0.0
26.0	38.2	26.0	0.0	0.0	0.0
26.0	26.0	38.2	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	13.1

Excluded structures (failed due to an error)

• AlCu2Mn(L21)(x=0.75)