gtinv-269 (Al-Zr-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	Al
0.25	-0.4856	icsd-643301-10-[Au3Cd]
0.25	-0.4856	icsd-640726-01-[CuSmP2]
0.25	-0.4856	icsd-416747-10-[Al3Zr]
0.3333	-0.5445	icsd-625334-10-[Laves(2H)-MgZn2]
0.6	-0.4073	icsd-639227-10-[Si2U3]
0.6667	-0.3678	icsd-161133-10-[Fe2Si(HT)]
0.6667	-0.3678	icsd-105948-01-[InNi2]
0.75	-0.3051	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.3051	icsd-609153-01-[AlPt3]
0.75	-0.3051	icsd-69199-01-[U3Si]
0.75	-0.3051	icsd-99787-10-[Fe3Pt]
0.75	-0.3051	icsd-648572-01-[CuInPt2]
1.0	0.0	Zr

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]	-5.96947	-5.96984
icsd-105521-10-[Al5W]	-5.86437	-5.86791
icsd-107998-10-[MoNi4]	-5.81787	-5.81584
icsd-69199-01-[U3Si]	-5.80336	-5.80513
icsd-609153-01-[AlPt3]	-5.80336	-5.80511
icsd-648572-01-[CuInPt2]	-5.80336	-5.80508
icsd-181127-10-[Auricupride-AuCu3]	-5.80336	-5.80508
icsd-99787-10-[Fe3Pt]	-5.80336	-5.80508
icsd-649037-01-[Ni3Ti]	-5.78803	-5.79554
icsd-260285-01-[UCl3]	-5.78577	-5.78924
icsd-104506-01-[Ni3Sn]	-5.78576	-5.78922
icsd-643301-01-[Au3Cd]	-5.78558	-5.78622
icsd-640726-10-[CuSmP2]	-5.78557	-5.78622
icsd-416747-01-[Al3Zr]	-5.78557	-5.78622
icsd-105191-01-[Al3Ti]	-5.76943	-5.76963
icsd-420250-01-[LiPd2Tl]	-5.76943	-5.76963
icsd-150584-10-[Fe13Ge3]	-5.76146	-5.77153
icsd-42773-10-[IrGe4]	-5.72911	-5.76303
icsd-167735-10-[Ru2B3]	-5.71722	-5.71741
icsd-648748-10-[Pd4Se]	-5.70685	-5.70983
icsd-155842-10-[Co5Fe11]	-5.65133	-5.65495
icsd-105948-01-[InNi2]	-5.63649	-5.63542
icsd-161133-10-[Fe2Si(HT)]	-5.63649	-5.63542
icsd-189695-01-[CuHg2Ti]	-5.63052	-5.62834
icsd-188260-10-[Heusler-AlCu2Mn]	-5.63052	-5.62834
icsd-58745-01-[Fe6Ge6Mg]	-5.59623	-5.59873
icsd-30446-01-[Fe2B]	-5.59517	-5.59501
icsd-611176-01-[Fe2P]	-5.56807	-5.5671
icsd-652553-10-[AlCr2-MoSi2]	-5.55817	-5.5591
icsd-58471-01-[CuZr2]	-5.55815	-5.55911
icsd-58607-10-[Au2Ti]	-5.55802	-5.55911
icsd-16504-01-[CrSi2]	-5.53089	-5.53196
icsd-409859-10-[La2Sb]	-5.52002	-5.51884
icsd-610464-10-[PbClF/Cu2Sb]	-5.51367	-5.51414
icsd-635642-01-[Hg5Mn2]	-5.49373	-5.49864
icsd-639227-10-[Si2U3]	-5.48817	-5.48836
icsd-105726-01-[Pd5Ti3]	-5.48105	-5.48176
icsd-103995-01-[Ga3Ti2]	-5.46252	-5.46333
icsd-629380-10-[Al3Os2]	-5.43504	-5.43519
icsd-635208-10-[CoGa3]	-5.42702	-5.42844
icsd-59586-01-[Pd5Th3]	-5.40057	-5.40159
icsd-69557-10-[CdI2(hP9)]	-5.38758	-5.3891
icsd-16606-01-[Nb3Te4]	-5.35173	-5.36013
icsd-5258-01-[FeSi2]	-5.34066	-5.34087
icsd-639879-10-[In5In4]	-5.28347	-5.2836
icsd-42428-01-[Fe3Pt]	-5.25493	-5.25451
icsd-106325-01-[BiIn]	-5.25493	-5.25455
icsd-633467-01-[FeSe(tP2)]	-5.25493	-5.25456
icsd-108707-01-[HgMn]	-5.25493	-5.25456
icsd-59508-01-[AuCu]	-5.25493	-5.25456
icsd-629406-10-[Cu4Ti3]	-5.25133	-5.25524
icsd-105636-01-[PbU]	-5.22517	-5.22296
icsd-611457-01-[NbAs]	-5.22517	-5.22296
icsd-185626-10-[Al3Ni2]	-5.19312	-5.19624
icsd-169457-10-[ZrH2]	-5.18678	-5.18687
icsd-638227-10-[Fluorite-CaF2]	-5.18678	-5.18688
icsd-248490-10-[Pt2Si]	-5.18678	-5.18686
icsd-659829-01-[Al2Li3]	-5.17455	-5.17512
icsd-106786-10-[Hg2Pt]	-5.12769	-5.12789
icsd-102712-01-[CoU]	-5.12191	-5.12459
icsd-650527-01-[CsCl]	-5.11118	-5.10716
icsd-239-10-[Cu3Se2]	-5.09099	-5.09055
icsd-424636-10-[MnGa4]	-5.05403	-5.05272
icsd-108762-10-[Hg4Pt]	-5.05403	-5.05272
icsd-639148-10-[NiHg4]	-5.05403	-5.05272
icsd-644708-01-[WC]	-5.04519	-5.0445
icsd-659856-01-[LiPt]	-5.04519	-5.0445
icsd-55492-01-[BaPt]	-5.04346	-5.04239
icsd-103995-10-[Ga3Ti2]	-5.0215	-5.0206
icsd-655706-10-[Cu2Te(HT)]	-5.02111	-5.02118
icsd-626692-01-[Nickeline-NiAs]	-5.01793	-5.01685
icsd-168897-01-[LaI]	-5.01793	-5.01685
icsd-246555-10-[Co2Nd]	-5.0141	-5.01221
icsd-611618-01-[TiAs]	-5.01075	-5.01028
icsd-618702-01-[ScTe]	-5.01075	-5.01028
icsd-16606-10-[Nb3Te4]	-5.00665	-5.01624
icsd-52294-01-[GeTe(supercell)]	-5.00371	-5.00387
icsd-659806-01-[GeTe(subcell)]	-5.00371	-5.00387
icsd-639037-01-[HgIn]	-5.00371	-5.00387
icsd-625334-01-[Laves(2H)-MgZn2]	-5.00018	-5.00018
icsd-635060-01-[Fersilicite-FeSi]	-4.99746	-4.99859
icsd-639879-01-[In5In4]	-4.98135	-4.98126
icsd-100654-01-[BiSe]	-4.96548	-4.96458
icsd-618295-01-[MoC1-x]	-4.96528	-4.9657
icsd-161109-01-[CoSn]	-4.93757	-4.93722
icsd-625334-10-[Laves(2H)-MgZn2]	-4.89253	-4.89226
icsd-629380-01-[Al3Os2]	-4.88882	-4.88869
icsd-246555-01-[Co2Nd]	-4.88783	-4.88775
icsd-59586-10-[Pd5Th3]	-4.88234	-4.88203
icsd-629406-01-[Cu4Ti3]	-4.86755	-4.86761
icsd-240119-01-[AlLi]	-4.82127	-4.82347
icsd-103775-01-[NaTl]	-4.82127	-4.82351
icsd-105726-10-[Pd5Ti3]	-4.79792	-4.79606
icsd-181788-01-[NaCl]	-4.78835	-4.78805
icsd-42472-01-[CoO]	-4.78834	-4.78809
icsd-409859-01-[La2Sb]	-4.77592	-4.77609
icsd-610464-01-[PbClF/Cu2Sb]	-4.76589	-4.76603
icsd-155842-01-[Co5Fe11]	-4.71488	-4.71981
icsd-659829-10-[Al2Li3]	-4.67552	-4.67222
icsd-58607-01-[Au2Ti]	-4.64792	-4.64806
icsd-652553-01-[AlCr2-MoSi2]	-4.64791	-4.64806
icsd-58471-10-[CuZr2]	-4.6479	-4.64806
icsd-611176-10-[Fe2P]	-4.64642	-4.65023
icsd-262070-01-[AlLi(hP8)]	-4.63782	-4.63856
icsd-73839-10-[Ni3S2]	-4.6357	-4.63798
icsd-639227-01-[Si2U3]	-4.62614	-4.62563
icsd-239-01-[Cu3Se2]	-4.61012	-4.61071
icsd-643301-10-[Au3Cd]	-4.60337	-4.61016
icsd-416747-10-[Al3Zr]	-4.60337	-4.61016
icsd-640726-01-[CuSmP2]	-4.60335	-4.61011
icsd-185626-01-[Al3Ni2]	-4.58578	-4.5879
icsd-105191-10-[Al3Ti]	-4.58439	-4.58421
icsd-420250-10-[LiPd2Tl]	-4.58438	-4.58421
icsd-69199-10-[U3Si]	-4.5835	-4.58341
icsd-181127-01-[Auricupride-AuCu3]	-4.5835	-4.58351
icsd-609153-10-[AlPt3]	-4.5835	-4.58336
icsd-648572-10-[CuInPt2]	-4.5835	-4.58351
icsd-99787-01-[Fe3Pt]	-4.5835	-4.5835
icsd-105948-10-[InNi2]	-4.54868	-4.54675
icsd-161133-01-[Fe2Si(HT)]	-4.54868	-4.54675
icsd-649037-10-[Ni3Ti]	-4.54758	-4.54519
icsd-5258-10-[FeSi2]	-4.53907	-4.53911
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-4.51555	-4.51564
icsd-104506-10-[Ni3Sn]	-4.51502	-4.51493
icsd-260285-10-[UCl3]	-4.515	-4.51494
icsd-16504-10-[CrSi2]	-4.49895	-4.49769
icsd-635642-10-[Hg5Mn2]	-4.48817	-4.49003
icsd-69557-01-[CdI2(hP9)]	-4.48073	-4.48096
icsd-106786-01-[Hg2Pt]	-4.33071	-4.33094
icsd-30446-10-[Fe2B]	-4.33061	-4.33109
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-4.32921	-4.32992
icsd-107998-01-[MoNi4]	-4.22663	-4.22712
icsd-42773-01-[IrGe4]	-4.17441	-4.18455
icsd-73839-01-[Ni3S2]	-4.12404	-4.12141
icsd-188260-01-[Heusler-AlCu2Mn]	-4.10635	-4.10554
icsd-189695-10-[CuHg2Ti]	-4.10635	-4.10554
icsd-638227-01-[Fluorite-CaF2]	-4.10008	-4.09984
icsd-248490-01-[Pt2Si]	-4.10006	-4.09975
icsd-169457-01-[ZrH2]	-4.10005	-4.09974
icsd-105521-01-[Al5W]	-4.06723	-4.06578
icsd-167735-01-[Ru2B3]	-4.045	-4.04463
icsd-655706-01-[Cu2Te(HT)]	-3.99467	-3.99306
icsd-150584-01-[Fe13Ge3]	-3.98199	-3.98285
icsd-648748-01-[Pd4Se]	-3.9103	-3.90861
icsd-635208-01-[CoGa3]	-3.83403	-3.83416
icsd-97006-01-[InMg2]	-3.74941	-3.75014
icsd-58745-10-[Fe6Ge6Mg]	-3.6219	-3.62218
icsd-639148-01-[NiHg4]	-3.55931	-3.55596
icsd-108762-01-[Hg4Pt]	-3.55931	-3.55596
icsd-424636-01-[MnGa4]	-3.55931	-3.55596

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.415	6.115	8.339	6.091	90.0	90.0	90.0
DFT	19.381	6.769	6.769	6.769	90.0	90.0	90.0

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

1	2	3	4	5	6
126.5	88.7	92.2	0.0	0.0	0.0
88.7	156.9	66.4	0.0	0.0	0.0
92.2	66.4	165.6	0.0	0.0	0.0
0.0	0.0	0.0	90.0	0.0	0.0
0.0	0.0	0.0	0.0	41.5	0.0
0.0	0.0	0.0	0.0	0.0	91.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.326	5.244	4.078	5.58	90.0	90.0	112.88
DFT	18.321	4.773	4.773	5.571	90.0	90.0	120.0

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

1	2	3	4	5	6
211.3	82.8	48.7	0.0	0.0	-15.8
82.8	214.1	69.5	0.0	0.0	14.3
48.7	69.5	214.1	0.0	0.0	-10.7
0.0	0.0	0.0	67.0	-9.7	0.0
0.0	0.0	0.0	-9.7	48.2	0.0
-15.8	14.3	-10.7	0.0	0.0	64.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.218	3.092	3.092	4.883	90.0	90.0	120.0
DFT	20.008	3.068	3.068	4.909	90.0	90.0	120.0

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

1	2	3	4	5	6
82.3	60.0	63.7	0.0	0.0	0.0
60.0	82.3	63.7	0.0	0.0	0.0
63.7	63.7	175.9	0.0	0.0	0.0
0.0	0.0	0.0	45.8	0.0	0.0
0.0	0.0	0.0	0.0	45.8	0.0
0.0	0.0	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.737	6.804	6.804	3.832	90.0	90.0	90.0
DFT	17.658	6.749	6.749	3.877	90.0	90.0	90.0

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

1	2	3	4	5	6
105.0	55.8	69.0	0.0	0.0	-1.7
55.8	105.0	69.0	0.0	0.0	1.7
69.0	69.0	131.6	0.0	0.0	0.0
0.0	0.0	0.0	68.7	0.0	0.0
0.0	0.0	0.0	0.0	68.7	0.0
-1.7	1.7	0.0	0.0	0.0	38.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.24	4.329	4.329	9.067	90.0	90.0	90.0
DFT	21.111	4.298	4.298	9.143	90.0	90.0	90.0

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

1	2	3	4	5	6
151.1	103.8	92.1	0.0	0.0	0.0
103.8	151.1	92.1	0.0	0.0	0.0
92.1	92.1	130.3	0.0	0.0	0.0
0.0	0.0	0.0	59.1	0.0	0.0
0.0	0.0	0.0	0.0	59.1	0.0
0.0	0.0	0.0	0.0	0.0	85.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.431	3.387	3.387	3.387	90.0	90.0	90.0
DFT	19.34	3.382	3.382	3.382	90.0	90.0	90.0

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

1	2	3	4	5	6
13.0	99.5	99.5	0.0	0.0	0.0
99.5	13.0	99.5	0.0	0.0	0.0
99.5	99.5	13.0	0.0	0.0	0.0
0.0	0.0	0.0	48.1	0.0	0.0
0.0	0.0	0.0	0.0	48.1	0.0
0.0	0.0	0.0	0.0	0.0	48.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.311	4.106	4.106	4.106	90.0	90.0	90.0
DFT	17.263	4.103	4.103	4.103	90.0	90.0	90.0

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

1	2	3	4	5	6
176.3	75.2	75.2	0.0	0.0	0.0
75.2	176.3	75.2	0.0	0.0	0.0
75.2	75.2	176.3	0.0	0.0	0.0
0.0	0.0	0.0	69.3	0.0	0.0
0.0	0.0	0.0	0.0	69.3	0.0
0.0	0.0	0.0	0.0	0.0	69.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.476	3.966	3.966	7.048	90.0	90.0	90.0
DFT	18.412	3.961	3.961	7.042	90.0	90.0	90.0

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

1	2	3	4	5	6
179.1	84.8	56.9	0.0	0.0	0.0
84.8	179.1	56.9	0.0	0.0	0.0
56.9	56.9	247.3	0.0	0.0	0.0
0.0	0.0	0.0	49.5	0.0	0.0
0.0	0.0	0.0	0.0	49.5	0.0
0.0	0.0	0.0	0.0	0.0	104.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.154	4.369	4.369	17.731	90.0	90.0	90.0
DFT	20.992	4.339	4.339	17.843	90.0	90.0	90.0

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

1	2	3	4	5	6
151.1	102.8	100.5	0.0	0.0	0.0
102.8	151.1	100.5	0.0	0.0	0.0
100.5	100.5	138.2	0.0	0.0	0.0
0.0	0.0	0.0	73.7	0.0	0.0
0.0	0.0	0.0	0.0	73.7	0.0
0.0	0.0	0.0	0.0	0.0	85.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.161	5.443	5.443	5.443	90.0	90.0	90.0
DFT	20.214	5.448	5.448	5.448	90.0	90.0	90.0

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

1	2	3	4	5	6
-119.3	221.1	221.2	0.0	0.0	0.0
221.1	-119.4	221.2	0.0	0.0	0.0
221.2	221.2	-119.4	0.0	0.0	0.0
0.0	0.0	0.0	-93.0	0.0	0.0
0.0	0.0	0.0	0.0	-104.6	0.0
0.0	0.0	0.0	0.0	0.0	-93.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.096	7.287	7.287	3.972	90.0	90.0	90.0
DFT	20.848	7.215	7.215	4.005	90.0	90.0	90.0

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

1	2	3	4	5	6
70.8	85.8	70.0	0.0	0.0	0.0
85.8	70.8	70.0	0.0	0.0	0.0
70.0	70.0	107.2	0.0	0.0	0.0
0.0	0.0	0.0	43.7	0.0	0.0
0.0	0.0	0.0	0.0	43.7	0.0
0.0	0.0	0.0	0.0	0.0	37.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.389	5.746	5.746	4.865	90.0	90.0	120.0
DFT	17.396	5.766	5.766	4.834	90.0	90.0	120.0

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

1	2	3	4	5	6
151.0	52.4	64.1	0.0	0.0	0.0
52.4	151.0	64.1	0.0	0.0	0.0
64.1	64.1	166.4	0.0	0.0	0.0
0.0	0.0	0.0	49.6	0.0	0.0
0.0	0.0	0.0	0.0	49.6	0.0
0.0	0.0	0.0	0.0	0.0	49.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.288	4.102	4.102	7.59	90.0	90.0	90.0
DFT	21.334	4.051	4.051	7.799	90.0	90.0	90.0

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

1	2	3	4	5	6
158.2	130.8	93.1	0.0	0.0	0.0
130.8	158.2	93.1	0.0	0.0	0.0
93.1	93.1	258.8	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	77.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.897	6.191	6.191	5.036	90.0	90.0	120.0
DFT	20.998	6.184	6.184	5.072	90.0	90.0	120.0

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

1	2	3	4	5	6
175.8	130.8	93.8	0.0	0.0	0.0
130.8	175.8	93.8	0.0	0.0	0.0
93.8	93.8	280.7	0.0	0.0	0.0
0.0	0.0	0.0	48.9	0.0	0.0
0.0	0.0	0.0	0.0	48.9	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.045	6.192	6.192	10.14	90.0	90.0	120.0
DFT	20.933	6.178	6.178	10.132	90.0	90.0	120.0

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

1	2	3	4	5	6
198.2	99.6	75.8	0.0	0.0	0.0
99.6	198.2	75.8	0.0	0.0	0.0
75.8	75.8	258.2	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	49.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.538	3.008	11.539	9.613	90.0	90.0	90.0
DFT	18.541	3.021	11.437	9.661	90.0	90.0	90.0

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

1	2	3	4	5	6
173.7	76.9	77.4	0.0	0.0	0.0
76.9	169.2	72.0	0.0	0.0	0.0
77.4	72.0	187.2	0.0	0.0	0.0
0.0	0.0	0.0	71.6	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	35.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.641	7.054	7.054	4.349	90.0	90.0	90.0
DFT	21.536	7.097	7.097	4.276	90.0	90.0	90.0

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

1	2	3	4	5	6
171.3	85.8	104.0	0.0	0.0	-8.9
85.8	171.3	104.0	0.0	0.0	8.9
104.0	104.0	140.8	0.0	0.0	0.0
0.0	0.0	0.0	58.4	0.0	0.0
0.0	0.0	0.0	0.0	58.4	0.0
-8.9	8.9	0.0	0.0	0.0	40.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.754	5.295	5.295	8.773	90.0	90.0	120.0
DFT	17.691	5.289	5.289	8.762	90.0	90.0	120.0

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

1	2	3	4	5	6
264.0	60.8	84.4	0.0	0.0	0.0
60.8	264.0	84.4	0.0	0.0	0.0
84.4	84.4	251.9	0.0	0.0	0.0
0.0	0.0	0.0	93.4	0.0	0.0
0.0	0.0	0.0	0.0	93.4	0.0
0.0	0.0	0.0	0.0	0.0	101.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.796	5.274	5.274	7.769	90.0	90.0	120.0
DFT	20.586	5.243	5.243	7.782	90.0	90.0	120.0

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

1	2	3	4	5	6
170.5	72.2	82.4	0.0	0.0	0.0
72.2	170.5	82.4	0.0	0.0	0.0
82.4	82.4	264.4	0.0	0.0	0.0
0.0	0.0	0.0	-5.0	0.0	0.0
0.0	0.0	0.0	0.0	-5.0	0.0
0.0	0.0	0.0	0.0	0.0	49.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.406	6.997	6.997	6.997	90.0	90.0	90.0
DFT	20.972	6.949	6.949	6.949	90.0	90.0	90.0

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

1	2	3	4	5	6
94.9	127.8	127.8	0.0	0.0	0.0
127.8	94.9	127.8	0.0	0.0	0.0
127.8	127.8	94.9	0.0	0.0	0.0
0.0	0.0	0.0	64.9	0.0	0.0
0.0	0.0	0.0	0.0	64.9	0.0
0.0	0.0	0.0	0.0	0.0	64.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.66	4.911	4.911	5.934	90.0	90.0	120.0
DFT	20.523	4.903	4.903	5.914	90.0	90.0	120.0

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

1	2	3	4	5	6
205.1	89.8	52.3	0.0	0.0	0.0
89.8	205.1	52.3	0.0	0.0	0.0
52.3	52.3	290.0	0.0	0.0	0.0
0.0	0.0	0.0	55.8	0.0	0.0
0.0	0.0	0.0	0.0	55.8	0.0
0.0	0.0	0.0	0.0	0.0	57.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.15	4.39	4.39	4.39	90.0	90.0	90.0
DFT	20.899	4.372	4.372	4.372	90.0	90.0	90.0

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

1	2	3	4	5	6
143.6	90.9	90.9	0.0	0.0	0.0
90.9	143.6	90.9	0.0	0.0	0.0
90.9	90.9	143.6	0.0	0.0	0.0
0.0	0.0	0.0	90.2	0.0	0.0
0.0	0.0	0.0	0.0	90.2	0.0
0.0	0.0	0.0	0.0	0.0	90.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.182	3.075	3.075	9.858	90.0	90.0	120.0
DFT	19.972	3.068	3.068	9.802	90.0	90.0	120.0

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

1	2	3	4	5	6
93.2	78.6	65.7	0.0	0.0	0.0
78.6	93.2	65.7	0.0	0.0	0.0
65.7	65.7	239.6	0.0	0.0	0.0
0.0	0.0	0.0	28.4	0.0	0.0
0.0	0.0	0.0	0.0	28.4	0.0
0.0	0.0	0.0	0.0	0.0	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.7	3.968	3.968	8.992	90.0	90.0	90.0
DFT	17.665	3.958	3.958	9.022	90.0	90.0	90.0

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

1	2	3	4	5	6
212.4	78.6	62.0	0.0	0.0	0.0
78.6	212.4	62.0	0.0	0.0	0.0
62.0	62.0	222.0	0.0	0.0	0.0
0.0	0.0	0.0	74.2	0.0	0.0
0.0	0.0	0.0	0.0	74.2	0.0
0.0	0.0	0.0	0.0	0.0	122.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.572	7.359	7.359	3.799	90.0	90.0	90.0
DFT	20.502	7.686	7.686	3.471	90.0	90.0	90.0

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

1	2	3	4	5	6
169.9	49.8	111.9	0.0	0.0	0.0
49.8	169.9	111.9	0.0	0.0	0.0
111.9	111.9	165.5	0.0	0.0	0.0
0.0	0.0	0.0	82.1	0.0	0.0
0.0	0.0	0.0	0.0	82.1	0.0
0.0	0.0	0.0	0.0	0.0	55.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.999	5.359	5.359	10.133	90.0	90.0	120.0
DFT	21.628	5.676	5.676	9.302	90.0	90.0	120.0

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

1	2	3	4	5	6
132.1	74.5	61.5	0.0	0.0	0.0
74.5	132.1	61.5	0.0	0.0	0.0
61.5	61.5	163.7	0.0	0.0	0.0
0.0	0.0	0.0	39.1	0.0	0.0
0.0	0.0	0.0	0.0	39.1	0.0
0.0	0.0	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.99	5.48	5.48	7.521	90.0	90.0	130.83
DFT	19.31	5.203	5.203	7.413	90.0	90.0	120.0

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

1	2	3	4	5	6
155.7	50.7	29.8	0.0	0.0	3.4
50.7	133.9	38.9	0.0	0.0	-16.0
29.8	38.9	187.1	0.0	0.0	5.2
0.0	0.0	0.0	-161717.6	257508.3	0.0
0.0	0.0	0.0	257508.3	-353370.2	0.0
3.4	-16.0	5.2	0.0	0.0	44.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.375	6.768	6.768	6.768	90.0	90.0	90.0
DFT	19.152	6.742	6.742	6.742	90.0	90.0	90.0

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

1	2	3	4	5	6
42.2	107.1	107.1	0.0	0.0	0.0
107.1	42.2	107.1	0.0	0.0	0.0
107.1	107.1	42.2	0.0	0.0	0.0
0.0	0.0	0.0	0.3	0.0	0.0
0.0	0.0	0.0	0.0	0.3	0.0
0.0	0.0	0.0	0.0	0.0	0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.252	5.79	5.79	9.509	90.0	90.0	120.0
DFT	17.314	5.809	5.809	9.481	90.0	90.0	120.0

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

1	2	3	4	5	6
191.2	63.7	74.6	0.0	0.0	0.0
63.7	191.2	74.6	0.0	0.0	0.0
74.6	74.6	192.8	0.0	0.0	0.0
0.0	0.0	0.0	62.4	0.0	0.0
0.0	0.0	0.0	0.0	62.4	0.0
0.0	0.0	0.0	0.0	0.0	63.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.464	4.022	4.022	17.275	90.0	90.0	90.0
DFT	17.448	4.014	4.014	17.323	90.0	90.0	90.0

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

1	2	3	4	5	6
214.1	91.9	75.3	0.0	0.0	0.0
91.9	214.1	75.3	0.0	0.0	0.0
75.3	75.3	254.6	0.0	0.0	0.0
0.0	0.0	0.0	77.6	0.0	0.0
0.0	0.0	0.0	0.0	77.6	0.0
0.0	0.0	0.0	0.0	0.0	103.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.41	3.05	3.05	4.174	90.0	90.0	90.0
DFT	19.26	3.043	3.043	4.161	90.0	90.0	90.0

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

1	2	3	4	5	6
179.5	65.0	74.4	0.0	0.0	0.0
65.0	179.5	74.4	0.0	0.0	0.0
74.4	74.4	162.7	0.0	0.0	0.0
0.0	0.0	0.0	91.6	0.0	0.0
0.0	0.0	0.0	0.0	91.6	0.0
0.0	0.0	0.0	0.0	0.0	41.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.149	6.622	6.622	6.622	90.0	90.0	90.0
DFT	18.03	6.608	6.608	6.608	90.0	90.0	90.0

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

1	2	3	4	5	6
4.0	116.5	116.5	0.0	0.0	0.0
116.5	4.0	116.5	0.0	0.0	0.0
116.5	116.5	4.0	0.0	0.0	0.0
0.0	0.0	0.0	-9.4	0.0	0.0
0.0	0.0	0.0	0.0	-9.4	0.0
0.0	0.0	0.0	0.0	0.0	-9.4

Excluded structures (failed due to an error)

• Fe2P(C22)(x=0.67)