pair-60 (Al-Sn-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
1.0	0.0	Sn

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-58745-10-[Fe6Ge6Mg]	-3.29823	-3.30819
icsd-97006-01-[InMg2]	-3.26207	-3.26242
icsd-105521-01-[Al5W]	-3.24922	-3.24826
icsd-107998-01-[MoNi4]	-3.24269	-3.24341
icsd-610464-01-[PbClF/Cu2Sb]	-3.23899	-3.23833
icsd-409859-01-[La2Sb]	-3.22754	-3.22766
icsd-167735-01-[Ru2B3]	-3.22361	-3.22358
icsd-625334-10-[Laves(2H)-MgZn2]	-3.21855	-3.21821
icsd-649037-10-[Ni3Ti]	-3.20809	-3.20521
icsd-246555-01-[Co2Nd]	-3.20533	-3.20628
icsd-104506-10-[Ni3Sn]	-3.20464	-3.20288
icsd-260285-10-[UCl3]	-3.20407	-3.20298
icsd-105191-10-[Al3Ti]	-3.20228	-3.20232
icsd-420250-10-[LiPd2Tl]	-3.20226	-3.20232
icsd-99787-01-[Fe3Pt]	-3.20192	-3.2013
icsd-69199-10-[U3Si]	-3.2019	-3.2025
icsd-609153-10-[AlPt3]	-3.20188	-3.2025
icsd-648572-10-[CuInPt2]	-3.20181	-3.20126
icsd-181127-01-[Auricupride-AuCu3]	-3.20181	-3.20126
icsd-416747-10-[Al3Zr]	-3.20132	-3.20202
icsd-643301-10-[Au3Cd]	-3.20132	-3.20202
icsd-640726-01-[CuSmP2]	-3.20131	-3.20202
icsd-150584-01-[Fe13Ge3]	-3.19631	-3.19673
icsd-652553-01-[AlCr2-MoSi2]	-3.19557	-3.19557
icsd-58607-01-[Au2Ti]	-3.19541	-3.19559
icsd-58471-10-[CuZr2]	-3.19505	-3.19562
icsd-629406-01-[Cu4Ti3]	-3.18942	-3.18897
icsd-611176-10-[Fe2P]	-3.18767	-3.18931
icsd-42773-01-[IrGe4]	-3.18689	-3.191
icsd-30446-10-[Fe2B]	-3.18416	-3.18406
icsd-59586-10-[Pd5Th3]	-3.18074	-3.18097
icsd-239-01-[Cu3Se2]	-3.17707	-3.17735
icsd-105726-10-[Pd5Ti3]	-3.17576	-3.17626
icsd-69557-01-[CdI2(hP9)]	-3.16854	-3.16908
icsd-239-10-[Cu3Se2]	-3.16821	-3.16881
icsd-629380-01-[Al3Os2]	-3.16549	-3.16424
icsd-103995-10-[Ga3Ti2]	-3.16379	-3.16416
icsd-16606-10-[Nb3Te4]	-3.1616	-3.15702
icsd-659829-10-[Al2Li3]	-3.15926	-3.1575
icsd-629406-10-[Cu4Ti3]	-3.15857	-3.15691
icsd-189695-10-[CuHg2Ti]	-3.15772	-3.15431
icsd-188260-01-[Heusler-AlCu2Mn]	-3.15772	-3.15431
icsd-16504-10-[CrSi2]	-3.15614	-3.15662
icsd-155842-01-[Co5Fe11]	-3.15355	-3.15518
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.15245	-3.15114
icsd-635642-10-[Hg5Mn2]	-3.15213	-3.15302
icsd-169457-10-[ZrH2]	-3.14565	-3.14532
icsd-248490-10-[Pt2Si]	-3.14561	-3.14533
icsd-638227-10-[Fluorite-CaF2]	-3.1456	-3.14562
icsd-73839-01-[Ni3S2]	-3.14505	-3.15006
icsd-639227-10-[Si2U3]	-3.14282	-3.14245
icsd-106786-01-[Hg2Pt]	-3.14202	-3.1415
icsd-161133-01-[Fe2Si(HT)]	-3.13979	-3.13941
icsd-105948-10-[InNi2]	-3.13976	-3.1394
icsd-639879-01-[In5In4]	-3.13938	-3.13967
icsd-185626-01-[Al3Ni2]	-3.13873	-3.13804
icsd-58607-10-[Au2Ti]	-3.13545	-3.13483
icsd-652553-10-[AlCr2-MoSi2]	-3.13545	-3.13483
icsd-58471-01-[CuZr2]	-3.13545	-3.13482
icsd-105726-01-[Pd5Ti3]	-3.13543	-3.13608
icsd-648748-10-[Pd4Se]	-3.13468	-3.1334
icsd-611176-01-[Fe2P]	-3.13329	-3.13376
icsd-629380-10-[Al3Os2]	-3.1332	-3.13348
icsd-107998-10-[MoNi4]	-3.1329	-3.13338
icsd-639879-10-[In5In4]	-3.13271	-3.13408
icsd-102712-01-[CoU]	-3.13113	-3.12385
icsd-648748-01-[Pd4Se]	-3.12972	-3.12953
icsd-659829-01-[Al2Li3]	-3.12901	-3.13299
icsd-633467-01-[FeSe(tP2)]	-3.12807	-3.12826
icsd-59508-01-[AuCu]	-3.12805	-3.12827
icsd-108707-01-[HgMn]	-3.12804	-3.12827
icsd-106325-01-[BiIn]	-3.12788	-3.12918
icsd-42428-01-[Fe3Pt]	-3.12777	-3.12823
icsd-59586-01-[Pd5Th3]	-3.123	-3.12379
icsd-100654-01-[BiSe]	-3.1205	-3.12015
icsd-97006-10-[InMg2]	-3.12048	-3.12119
icsd-103995-01-[Ga3Ti2]	-3.11869	-3.11898
icsd-635060-01-[Fersilicite-FeSi]	-3.11863	-3.11841
icsd-185626-10-[Al3Ni2]	-3.11813	-3.11449
icsd-635642-01-[Hg5Mn2]	-3.11772	-3.12193
icsd-618295-01-[MoC1-x]	-3.11743	-3.1176
icsd-105636-01-[PbU]	-3.11575	-3.11696
icsd-611457-01-[NbAs]	-3.11574	-3.11696
icsd-650527-01-[CsCl]	-3.11548	-3.11624
icsd-155842-10-[Co5Fe11]	-3.11261	-3.1048
icsd-69557-10-[CdI2(hP9)]	-3.11122	-3.11112
icsd-5258-01-[FeSi2]	-3.11063	-3.11203
icsd-42773-10-[IrGe4]	-3.10576	-3.12528
icsd-655706-01-[Cu2Te(HT)]	-3.1055	-3.10546
icsd-105948-01-[InNi2]	-3.10518	-3.10548
icsd-161133-10-[Fe2Si(HT)]	-3.10518	-3.10548
icsd-649037-01-[Ni3Ti]	-3.1044	-3.09876
icsd-16606-01-[Nb3Te4]	-3.10388	-3.11282
icsd-104506-01-[Ni3Sn]	-3.10345	-3.10355
icsd-260285-01-[UCl3]	-3.10327	-3.10347
icsd-181788-01-[NaCl]	-3.10165	-3.102
icsd-42472-01-[CoO]	-3.10163	-3.10195
icsd-105521-10-[Al5W]	-3.1013	-3.10337
icsd-105191-01-[Al3Ti]	-3.10127	-3.10197
icsd-643301-01-[Au3Cd]	-3.09971	-3.09859
icsd-640726-10-[CuSmP2]	-3.09971	-3.09859
icsd-416747-01-[Al3Zr]	-3.0997	-3.09859
icsd-99787-10-[Fe3Pt]	-3.09965	-3.09929
icsd-181127-10-[Auricupride-AuCu3]	-3.09965	-3.09929
icsd-648572-01-[CuInPt2]	-3.09965	-3.09929
icsd-609153-01-[AlPt3]	-3.09965	-3.09958
icsd-69199-01-[U3Si]	-3.09965	-3.09932
icsd-420250-01-[LiPd2Tl]	-3.09912	-3.10074
icsd-52294-01-[GeTe(supercell)]	-3.09891	-3.09873
icsd-639037-01-[HgIn]	-3.09891	-3.09873
icsd-659806-01-[GeTe(subcell)]	-3.09891	-3.09873
icsd-655706-10-[Cu2Te(HT)]	-3.0986	-3.09894
icsd-161109-01-[CoSn]	-3.09852	-3.09665
icsd-150584-10-[Fe13Ge3]	-3.09743	-3.09588
icsd-611618-01-[TiAs]	-3.09702	-3.09688
icsd-618702-01-[ScTe]	-3.09702	-3.09688
icsd-626692-01-[Nickeline-NiAs]	-3.09391	-3.09473
icsd-16504-01-[CrSi2]	-3.09336	-3.09386
icsd-168897-01-[LaI]	-3.09298	-3.09442
icsd-610464-10-[PbClF/Cu2Sb]	-3.09155	-3.08872
icsd-409859-10-[La2Sb]	-3.09107	-3.09109
icsd-167735-10-[Ru2B3]	-3.0899	-3.08913
icsd-659856-01-[LiPt]	-3.08796	-3.08841
icsd-106786-10-[Hg2Pt]	-3.08795	-3.08727
icsd-644708-01-[WC]	-3.08789	-3.08839
icsd-188260-10-[Heusler-AlCu2Mn]	-3.08456	-3.08802
icsd-189695-01-[CuHg2Ti]	-3.08438	-3.08801
icsd-240119-01-[AlLi]	-3.07816	-3.07828
icsd-103775-01-[NaTl]	-3.07816	-3.07825
icsd-55492-01-[BaPt]	-3.07816	-3.07979
icsd-639227-01-[Si2U3]	-3.06165	-3.0617
icsd-639148-10-[NiHg4]	-3.0503	-3.05278
icsd-108762-10-[Hg4Pt]	-3.0503	-3.05278
icsd-424636-10-[MnGa4]	-3.0503	-3.05278
icsd-635208-10-[CoGa3]	-3.04565	-3.05444
icsd-5258-10-[FeSi2]	-3.02476	-3.02356
icsd-73839-10-[Ni3S2]	-3.02432	-3.02443
icsd-638227-01-[Fluorite-CaF2]	-3.02291	-3.02292
icsd-169457-01-[ZrH2]	-3.0229	-3.023
icsd-248490-01-[Pt2Si]	-3.0229	-3.023
icsd-58745-01-[Fe6Ge6Mg]	-3.00985	-3.00349
icsd-262070-01-[AlLi(hP8)]	-2.97476	-2.97446
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.96808	-2.96813
icsd-635208-01-[CoGa3]	-2.9414	-2.94216
icsd-625334-01-[Laves(2H)-MgZn2]	-2.91973	-2.91938
icsd-246555-10-[Co2Nd]	-2.87265	-2.87379
icsd-424636-01-[MnGa4]	-2.72315	-2.72435
icsd-108762-01-[Hg4Pt]	-2.72315	-2.72435
icsd-639148-01-[NiHg4]	-2.72315	-2.72435

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.236	7.191	7.191	7.191	90.0	90.0	90.0
DFT	22.884	7.154	7.154	7.154	90.0	90.0	90.0

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

1	2	3	4	5	6
30.4	32.0	32.0	0.0	0.0	0.0
32.0	30.4	32.0	0.0	0.0	0.0
32.0	32.0	30.4	0.0	0.0	0.0
0.0	0.0	0.0	0.4	0.0	0.0
0.0	0.0	0.0	0.0	0.4	0.0
0.0	0.0	0.0	0.0	0.0	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.624	6.293	6.293	5.713	90.0	90.0	145.01
DFT	21.109	4.998	4.998	5.854	90.0	90.0	120.0

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

1	2	3	4	5	6
84.4	38.1	26.9	0.0	0.0	4.8
38.1	81.0	30.2	0.0	0.0	-6.0
26.9	30.2	100.3	0.0	0.0	1.2
0.0	0.0	0.0	16.6	-0.4	0.0
0.0	0.0	0.0	-0.4	17.9	0.0
4.8	-6.0	1.2	0.0	0.0	26.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.924	3.209	3.209	5.14	90.0	90.0	120.0
DFT	22.861	3.238	3.238	5.037	90.0	90.0	120.0

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

1	2	3	4	5	6
41.1	38.7	38.7	0.0	0.0	0.0
38.7	41.1	38.7	0.0	0.0	0.0
38.7	38.7	65.9	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
0.0	0.0	0.0	0.0	1.0	0.0
0.0	0.0	0.0	0.0	0.0	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.108	6.93	6.93	3.979	90.0	90.0	90.0
DFT	19.048	6.834	6.834	4.079	90.0	90.0	90.0

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

1	2	3	4	5	6
89.5	60.9	57.5	0.0	0.0	1.9
60.9	77.4	53.3	0.0	0.0	-1.7
57.5	53.3	52.1	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	0.0
0.0	0.0	0.0	0.0	21.2	0.0
1.9	-1.7	0.0	0.0	0.0	-0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.13	4.919	4.919	8.638	90.0	90.0	90.0
DFT	25.536	4.851	4.851	8.68	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	50.3	43.4	0.0	0.0	0.0
50.3	39.5	43.4	0.0	0.0	0.0
43.4	43.4	58.2	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
0.0	0.0	0.0	0.0	0.0	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.839	3.522	3.522	3.522	90.0	90.0	90.0
DFT	22.731	3.569	3.569	3.569	90.0	90.0	90.0

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

1	2	3	4	5	6
20.8	32.8	32.8	0.0	0.0	0.0
32.8	20.8	32.8	0.0	0.0	0.0
32.8	32.8	20.8	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.833	4.297	4.297	4.297	90.0	90.0	90.0
DFT	19.676	4.285	4.285	4.285	90.0	90.0	90.0

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

1	2	3	4	5	6
35.2	53.5	53.5	0.0	0.0	0.0
53.5	35.2	53.5	0.0	0.0	0.0
53.5	53.5	35.2	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	16.8	0.0
0.0	0.0	0.0	0.0	0.0	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.593	4.055	4.055	7.879	90.0	90.0	90.0
DFT	21.064	4.091	4.091	7.551	90.0	90.0	90.0

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

1	2	3	4	5	6
55.5	25.6	16.3	0.0	0.0	0.0
25.6	55.5	16.3	0.0	0.0	0.0
16.3	16.3	66.7	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	30.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.009	4.956	4.956	16.942	90.0	90.0	90.0
DFT	25.63	4.616	4.616	19.248	90.0	90.0	90.0

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

1	2	3	4	5	6
45.3	44.4	44.4	0.0	0.0	0.0
44.4	45.3	44.4	0.0	0.0	0.0
44.4	44.4	72.2	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	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.083	5.793	5.793	5.819	103.16	103.16	83.09
DFT	23.422	5.722	5.722	5.722	90.0	90.0	90.0

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

1	2	3	4	5	6
86.2	24.1	33.1	-1.8	10.2	0.8
24.1	84.9	32.1	10.4	-0.4	5.8
33.1	32.1	98.3	-4.4	-5.0	3.7
-1.8	10.4	-4.4	9.0	4.0	0.7
10.2	-0.4	-5.0	4.0	10.0	-0.1
0.8	5.8	3.7	0.7	-0.1	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.661	7.849	7.849	3.841	90.0	90.0	90.0
DFT	22.86	8.254	8.254	3.355	90.0	90.0	90.0

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

1	2	3	4	5	6
-5.5	103.7	21.9	0.0	0.0	0.0
103.7	-3.9	18.3	0.0	0.0	0.0
21.9	18.3	39.9	0.0	0.0	0.0
0.0	0.0	0.0	17.4	0.0	0.0
0.0	0.0	0.0	0.0	17.4	0.0
0.0	0.0	0.0	0.0	0.0	14.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.861	6.007	10.405	5.084	90.0	90.0	90.0
DFT	19.794	6.146	10.498	4.909	90.0	90.0	90.0

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

1	2	3	4	5	6
46.6	28.6	16.7	0.0	0.0	0.0
28.6	46.6	16.7	0.0	0.0	0.0
16.7	16.7	47.8	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.576	3.782	14.519	8.383	90.0	90.0	90.0
DFT	24.63	4.021	13.809	7.983	90.0	90.0	90.0

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

1	2	3	4	5	6
26.0	25.5	25.5	0.0	0.0	0.0
25.5	45.5	32.8	0.0	0.0	0.0
25.5	32.8	45.5	0.0	0.0	0.0
0.0	0.0	0.0	6.4	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.287	3.949	4.914	8.128	90.0	90.0	90.0
DFT	25.262	4.344	4.344	8.034	90.0	90.0	90.0

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

1	2	3	4	5	6
45.9	32.9	29.6	0.0	0.0	0.0
32.9	48.0	25.2	0.0	0.0	0.0
29.6	25.2	65.4	0.0	0.0	0.0
0.0	0.0	0.0	-11.3	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.066	6.872	6.427	5.654	90.15	93.97	123.06
DFT	25.297	6.585	6.585	5.389	90.0	90.0	120.0

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

1	2	3	4	5	6
52.1	31.8	24.5	0.6	-1.6	1.0
31.8	40.4	27.2	-4.9	-2.0	1.8
24.5	27.2	57.4	-0.1	-2.1	0.0
0.6	-4.9	-0.1	9.6	1.9	1.4
-1.6	-2.0	-2.1	1.9	13.3	1.7
1.0	1.8	0.0	1.4	1.7	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.555	6.605	6.605	10.822	90.0	90.0	120.0
DFT	25.497	6.6	6.6	10.813	90.0	90.0	120.0

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

1	2	3	4	5	6
63.1	52.9	38.8	0.0	0.0	0.0
52.9	63.0	38.8	0.0	0.0	0.0
38.8	38.8	61.4	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	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.226	3.203	8.852	13.473	90.0	90.0	90.0
DFT	21.257	3.064	11.951	10.45	90.0	90.0	90.0

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

1	2	3	4	5	6
65.8	38.4	43.9	0.0	0.0	0.0
38.4	78.2	44.6	0.0	0.0	0.0
43.9	44.6	79.0	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.273	8.897	8.897	3.319	90.0	90.0	90.0
DFT	25.705	8.72	8.72	3.381	90.0	90.0	90.0

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

1	2	3	4	5	6
53.0	34.7	39.4	0.0	0.0	2.3
34.7	53.0	39.4	0.0	0.0	-2.3
39.4	39.4	74.2	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
2.3	-2.3	0.0	0.0	0.0	9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.035	5.632	5.632	9.19	90.0	90.0	120.0
DFT	20.629	5.604	5.604	9.101	90.0	90.0	120.0

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

1	2	3	4	5	6
48.7	36.9	21.3	0.0	0.0	0.0
36.9	48.7	21.3	0.0	0.0	0.0
21.3	21.3	75.3	0.0	0.0	0.0
0.0	0.0	0.0	6.0	0.0	0.0
0.0	0.0	0.0	0.0	6.0	0.0
0.0	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.942	5.489	5.489	8.602	90.0	90.0	120.0
DFT	24.699	5.6	5.6	8.187	90.0	90.0	120.0

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

1	2	3	4	5	6
49.9	40.1	35.2	0.0	0.0	0.0
40.1	49.9	35.2	0.0	0.0	0.0
35.2	35.2	70.6	0.0	0.0	0.0
0.0	0.0	0.0	31080.9	-7770.6	0.0
0.0	0.0	0.0	-7770.6	26916.0	0.0
0.0	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.045	7.469	7.469	7.469	90.0	90.0	90.0
DFT	25.501	7.417	7.417	7.417	90.0	90.0	90.0

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

1	2	3	4	5	6
45.8	54.2	54.2	0.0	0.0	0.0
54.2	45.8	54.2	0.0	0.0	0.0
54.2	54.2	45.8	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.663	5.212	5.212	6.29	90.0	90.0	120.0
DFT	24.504	5.166	5.166	6.361	90.0	90.0	120.0

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

1	2	3	4	5	6
30.4	26.8	19.2	0.0	0.0	0.0
26.8	30.4	19.2	0.0	0.0	0.0
19.2	19.2	83.5	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	1.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.661	4.682	4.682	4.682	90.0	90.0	90.0
DFT	25.606	4.679	4.679	4.679	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	54.3	54.3	0.0	0.0	0.0
54.3	47.7	54.3	0.0	0.0	0.0
54.3	54.3	47.7	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.23	4.248	3.151	7.797	90.0	90.0	111.77
DFT	23.067	3.278	3.278	9.914	90.0	90.0	120.0

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

1	2	3	4	5	6
100.6	34.8	34.0	0.0	0.0	-1.9
34.8	109.4	29.5	0.0	0.0	-2.3
34.0	29.5	95.6	0.0	0.0	2.1
0.0	0.0	0.0	35.3	4.8	0.0
0.0	0.0	0.0	4.8	45.3	0.0
-1.9	-2.3	2.1	0.0	0.0	35.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.074	4.113	4.113	9.495	90.0	90.0	90.0
DFT	19.681	4.254	4.254	8.7	90.0	90.0	90.0

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

1	2	3	4	5	6
78.2	70.0	47.0	0.0	0.0	0.0
70.0	78.2	47.0	0.0	0.0	0.0
47.0	47.0	101.6	0.0	0.0	0.0
0.0	0.0	0.0	17.4	0.0	0.0
0.0	0.0	0.0	0.0	17.4	0.0
0.0	0.0	0.0	0.0	0.0	45.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.894	7.812	7.812	3.916	90.0	90.0	90.0
DFT	23.857	7.812	7.812	3.909	90.0	90.0	90.0

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

1	2	3	4	5	6
46.8	36.3	34.5	0.0	0.0	0.0
36.3	46.8	34.5	0.0	0.0	0.0
34.5	34.5	49.5	0.0	0.0	0.0
0.0	0.0	0.0	23.6	0.0	0.0
0.0	0.0	0.0	0.0	23.6	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.445	6.803	9.549	7.28	90.0	90.0	139.79
DFT	27.583	6.669	6.669	8.594	90.0	90.0	120.0

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

1	2	3	4	5	6
54.8	50.9	39.1	0.0	0.0	6.6
50.9	89.4	45.5	0.0	0.0	5.5
39.1	45.5	70.2	0.0	0.0	-7.5
0.0	0.0	0.0	16.5	-3.2	0.0
0.0	0.0	0.0	-3.2	10.3	0.0
6.6	5.5	-7.5	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.336	5.17	5.17	8.296	90.0	90.0	120.0
DFT	20.903	5.274	5.274	7.809	90.0	90.0	120.0

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

1	2	3	4	5	6
47.4	46.5	37.5	0.0	0.0	0.0
46.5	48.7	38.0	0.0	0.0	0.0
37.5	38.0	104.8	0.0	0.0	0.0
0.0	0.0	0.0	-30286.3	34387.0	0.0
0.0	0.0	0.0	34387.0	-11860.1	0.0
0.0	0.0	0.0	0.0	0.0	0.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.161	7.183	7.183	7.183	90.0	90.0	90.0
DFT	23.169	7.184	7.184	7.184	90.0	90.0	90.0

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

1	2	3	4	5	6
29.4	57.7	57.7	0.0	0.0	0.0
57.7	29.4	57.7	0.0	0.0	0.0
57.7	57.7	29.4	0.0	0.0	0.0
0.0	0.0	0.0	5.3	0.0	0.0
0.0	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.044	6.067	6.067	10.06	90.0	90.0	120.0
DFT	19.698	6.086	6.086	9.825	90.0	90.0	120.0

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

1	2	3	4	5	6
36.5	29.2	22.5	0.0	0.0	0.0
29.2	36.5	22.5	0.0	0.0	0.0
22.5	22.5	64.0	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.437	4.04	4.04	20.035	90.0	90.0	90.0
DFT	19.7	4.28	4.28	17.208	90.0	90.0	90.0

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

1	2	3	4	5	6
110.7	43.7	38.7	0.0	0.0	0.0
43.7	110.7	38.7	0.0	0.0	0.0
38.7	38.7	53.3	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	51.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.257	3.365	3.365	4.109	90.0	90.0	90.0
DFT	22.706	3.37	3.37	3.998	90.0	90.0	90.0

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

1	2	3	4	5	6
56.0	45.0	25.1	0.0	0.0	0.0
45.0	56.0	25.1	0.0	0.0	0.0
25.1	25.1	29.9	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.264	6.87	6.87	6.87	90.0	90.0	90.0
DFT	20.132	6.855	6.855	6.855	90.0	90.0	90.0

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

1	2	3	4	5	6
53.7	94.1	94.1	0.0	0.0	0.0
94.1	53.7	94.1	0.0	0.0	0.0
94.1	94.1	53.7	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	11.7