pair-51 (Mg-Al-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
0.6667	-0.0189	icsd-625334-01-[Laves(2H)-MgZn2]
1.0	0.0	Al

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-58745-01-[Fe6Ge6Mg]	-3.1934	-3.20116
icsd-97006-10-[InMg2]	-3.13587	-3.13621
icsd-105521-10-[Al5W]	-3.08738	-3.08698
icsd-107998-10-[MoNi4]	-3.02948	-3.03059
icsd-150584-10-[Fe13Ge3]	-2.99094	-2.97504
icsd-609153-01-[AlPt3]	-2.94629	-2.94833
icsd-69199-01-[U3Si]	-2.94629	-2.94825
icsd-181127-10-[Auricupride-AuCu3]	-2.94628	-2.9482
icsd-99787-10-[Fe3Pt]	-2.94628	-2.9482
icsd-648572-01-[CuInPt2]	-2.94628	-2.9482
icsd-105191-01-[Al3Ti]	-2.94151	-2.9425
icsd-420250-01-[LiPd2Tl]	-2.9415	-2.9425
icsd-643301-01-[Au3Cd]	-2.93778	-2.94341
icsd-640726-10-[CuSmP2]	-2.93778	-2.94341
icsd-416747-01-[Al3Zr]	-2.93778	-2.94341
icsd-649037-01-[Ni3Ti]	-2.93322	-2.93741
icsd-104506-01-[Ni3Sn]	-2.92619	-2.92648
icsd-260285-01-[UCl3]	-2.92616	-2.92645
icsd-42773-10-[IrGe4]	-2.92224	-2.91987
icsd-189695-01-[CuHg2Ti]	-2.85966	-2.85343
icsd-188260-10-[Heusler-AlCu2Mn]	-2.85966	-2.85343
icsd-648748-10-[Pd4Se]	-2.85805	-2.85867
icsd-167735-10-[Ru2B3]	-2.84556	-2.84361
icsd-155842-10-[Co5Fe11]	-2.82053	-2.82299
icsd-625334-01-[Laves(2H)-MgZn2]	-2.79984	-2.79996
icsd-246555-10-[Co2Nd]	-2.79596	-2.79558
icsd-58471-01-[CuZr2]	-2.77365	-2.77415
icsd-652553-10-[AlCr2-MoSi2]	-2.77365	-2.77415
icsd-58607-10-[Au2Ti]	-2.77365	-2.77415
icsd-635642-01-[Hg5Mn2]	-2.76382	-2.76538
icsd-69557-10-[CdI2(hP9)]	-2.75785	-2.75664
icsd-610464-10-[PbClF/Cu2Sb]	-2.74235	-2.74303
icsd-611176-01-[Fe2P]	-2.73648	-2.7434
icsd-16504-01-[CrSi2]	-2.72316	-2.72729
icsd-409859-10-[La2Sb]	-2.71731	-2.71687
icsd-105726-01-[Pd5Ti3]	-2.69807	-2.69773
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.6713	-2.67164
icsd-5258-01-[FeSi2]	-2.66249	-2.66281
icsd-629380-10-[Al3Os2]	-2.65153	-2.65223
icsd-161133-10-[Fe2Si(HT)]	-2.64719	-2.64674
icsd-105948-01-[InNi2]	-2.64719	-2.64674
icsd-103995-01-[Ga3Ti2]	-2.64623	-2.65285
icsd-59586-01-[Pd5Th3]	-2.61374	-2.62186
icsd-659829-01-[Al2Li3]	-2.5857	-2.57941
icsd-629406-10-[Cu4Ti3]	-2.58449	-2.58337
icsd-635208-10-[CoGa3]	-2.53783	-2.5327
icsd-30446-01-[Fe2B]	-2.52216	-2.52229
icsd-639148-10-[NiHg4]	-2.51604	-2.51571
icsd-108762-10-[Hg4Pt]	-2.51604	-2.51571
icsd-424636-10-[MnGa4]	-2.51604	-2.51571
icsd-639879-10-[In5In4]	-2.50489	-2.50231
icsd-655706-10-[Cu2Te(HT)]	-2.49819	-2.49794
icsd-239-10-[Cu3Se2]	-2.49223	-2.4942
icsd-42428-01-[Fe3Pt]	-2.46934	-2.46974
icsd-108707-01-[HgMn]	-2.46934	-2.46948
icsd-59508-01-[AuCu]	-2.46934	-2.46948
icsd-633467-01-[FeSe(tP2)]	-2.46934	-2.46948
icsd-106325-01-[BiIn]	-2.46933	-2.4698
icsd-105636-01-[PbU]	-2.45094	-2.45291
icsd-611457-01-[NbAs]	-2.45094	-2.45291
icsd-659806-01-[GeTe(subcell)]	-2.43584	-2.43697
icsd-639037-01-[HgIn]	-2.43584	-2.43697
icsd-52294-01-[GeTe(supercell)]	-2.43583	-2.43697
icsd-185626-10-[Al3Ni2]	-2.43527	-2.43241
icsd-100654-01-[BiSe]	-2.43482	-2.43531
icsd-611618-01-[TiAs]	-2.43212	-2.43264
icsd-618702-01-[ScTe]	-2.43207	-2.43264
icsd-169457-10-[ZrH2]	-2.43092	-2.43106
icsd-638227-10-[Fluorite-CaF2]	-2.43076	-2.43073
icsd-248490-10-[Pt2Si]	-2.43076	-2.43102
icsd-626692-01-[Nickeline-NiAs]	-2.42855	-2.43071
icsd-168897-01-[LaI]	-2.42854	-2.43071
icsd-106786-10-[Hg2Pt]	-2.4276	-2.4318
icsd-102712-01-[CoU]	-2.42712	-2.42638
icsd-644708-01-[WC]	-2.42314	-2.42344
icsd-659856-01-[LiPt]	-2.42314	-2.42345
icsd-650527-01-[CsCl]	-2.40054	-2.40463
icsd-16606-01-[Nb3Te4]	-2.40011	-2.38925
icsd-618295-01-[MoC1-x]	-2.38854	-2.39008
icsd-103775-01-[NaTl]	-2.38377	-2.38309
icsd-240119-01-[AlLi]	-2.38369	-2.38302
icsd-73839-10-[Ni3S2]	-2.38277	-2.36561
icsd-639227-10-[Si2U3]	-2.37956	-2.37824
icsd-262070-01-[AlLi(hP8)]	-2.37084	-2.36859
icsd-635060-01-[Fersilicite-FeSi]	-2.36576	-2.36588
icsd-629406-01-[Cu4Ti3]	-2.31125	-2.31055
icsd-16606-10-[Nb3Te4]	-2.29369	-2.30408
icsd-639879-01-[In5In4]	-2.28185	-2.28212
icsd-55492-01-[BaPt]	-2.2752	-2.27674
icsd-103995-10-[Ga3Ti2]	-2.26707	-2.27014
icsd-105726-10-[Pd5Ti3]	-2.21865	-2.22036
icsd-629380-01-[Al3Os2]	-2.21419	-2.21339
icsd-639227-01-[Si2U3]	-2.20849	-2.20955
icsd-659829-10-[Al2Li3]	-2.20167	-2.1986
icsd-59586-10-[Pd5Th3]	-2.17143	-2.16841
icsd-185626-01-[Al3Ni2]	-2.15349	-2.14235
icsd-161109-01-[CoSn]	-2.14326	-2.1444
icsd-58471-10-[CuZr2]	-2.13728	-2.13746
icsd-652553-01-[AlCr2-MoSi2]	-2.13722	-2.13744
icsd-58607-01-[Au2Ti]	-2.1372	-2.13745
icsd-611176-10-[Fe2P]	-2.13643	-2.14565
icsd-239-01-[Cu3Se2]	-2.12727	-2.13223
icsd-30446-10-[Fe2B]	-2.1255	-2.12467
icsd-69557-01-[CdI2(hP9)]	-2.11597	-2.11671
icsd-105948-10-[InNi2]	-2.09708	-2.09826
icsd-161133-01-[Fe2Si(HT)]	-2.09708	-2.09826
icsd-16504-10-[CrSi2]	-2.09225	-2.09442
icsd-610464-01-[PbClF/Cu2Sb]	-2.05691	-2.06126
icsd-155842-01-[Co5Fe11]	-2.04763	-2.05029
icsd-409859-01-[La2Sb]	-2.04644	-2.0463
icsd-5258-10-[FeSi2]	-2.04329	-2.04269
icsd-42472-01-[CoO]	-2.0287	-2.02893
icsd-181788-01-[NaCl]	-2.02865	-2.02883
icsd-248490-01-[Pt2Si]	-2.01053	-2.0119
icsd-638227-01-[Fluorite-CaF2]	-2.01052	-2.01187
icsd-169457-01-[ZrH2]	-2.0105	-2.01187
icsd-649037-10-[Ni3Ti]	-1.98346	-1.97987
icsd-69199-10-[U3Si]	-1.98158	-1.98183
icsd-609153-10-[AlPt3]	-1.9815	-1.98185
icsd-648572-10-[CuInPt2]	-1.9815	-1.98155
icsd-181127-01-[Auricupride-AuCu3]	-1.98149	-1.98155
icsd-99787-01-[Fe3Pt]	-1.98148	-1.98153
icsd-643301-10-[Au3Cd]	-1.97903	-1.98057
icsd-640726-01-[CuSmP2]	-1.97903	-1.98057
icsd-416747-10-[Al3Zr]	-1.97903	-1.98057
icsd-260285-10-[UCl3]	-1.97898	-1.98251
icsd-104506-10-[Ni3Sn]	-1.97886	-1.98245
icsd-106786-01-[Hg2Pt]	-1.97827	-1.9869
icsd-105191-10-[Al3Ti]	-1.97392	-1.97418
icsd-420250-10-[LiPd2Tl]	-1.97392	-1.97418
icsd-635642-10-[Hg5Mn2]	-1.95465	-1.95502
icsd-73839-01-[Ni3S2]	-1.95255	-1.95252
icsd-188260-01-[Heusler-AlCu2Mn]	-1.94765	-1.94346
icsd-189695-10-[CuHg2Ti]	-1.94764	-1.94346
icsd-246555-01-[Co2Nd]	-1.9154	-1.91518
icsd-625334-10-[Laves(2H)-MgZn2]	-1.90793	-1.90759
icsd-655706-01-[Cu2Te(HT)]	-1.88882	-1.88718
icsd-107998-01-[MoNi4]	-1.87431	-1.87557
icsd-167735-01-[Ru2B3]	-1.86536	-1.86544
icsd-635208-01-[CoGa3]	-1.85136	-1.84006
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.83619	-1.8367
icsd-150584-01-[Fe13Ge3]	-1.82293	-1.82089
icsd-105521-01-[Al5W]	-1.80319	-1.80731
icsd-648748-01-[Pd4Se]	-1.78646	-1.78403
icsd-42773-01-[IrGe4]	-1.77907	-1.787
icsd-97006-01-[InMg2]	-1.70197	-1.70408
icsd-639148-01-[NiHg4]	-1.59343	-1.59188
icsd-108762-01-[Hg4Pt]	-1.59343	-1.59188
icsd-424636-01-[MnGa4]	-1.59343	-1.59188
icsd-58745-10-[Fe6Ge6Mg]	-1.5006	-1.50263

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.585	6.792	6.792	6.792	90.0	90.0	90.0
DFT	19.583	6.792	6.792	6.792	90.0	90.0	90.0

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

1	2	3	4	5	6
69.6	54.1	54.1	0.0	0.0	0.0
54.1	69.6	54.1	0.0	0.0	0.0
54.1	54.1	69.6	0.0	0.0	0.0
0.0	0.0	0.0	26.5	0.0	0.0
0.0	0.0	0.0	0.0	26.5	0.0
0.0	0.0	0.0	0.0	0.0	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.851	4.899	4.899	6.018	90.0	90.0	120.0
DFT	20.787	4.879	4.879	6.05	90.0	90.0	120.0

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

1	2	3	4	5	6
79.8	59.0	41.9	0.0	0.0	0.0
59.0	79.8	41.9	0.0	0.0	0.0
41.9	41.9	117.7	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.026	2.994	2.994	4.902	90.0	90.0	120.0
DFT	19.434	3.034	3.034	4.874	90.0	90.0	120.0

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

1	2	3	4	5	6
86.0	42.9	42.4	0.0	0.0	0.0
42.9	86.0	42.4	0.0	0.0	0.0
42.4	42.4	120.1	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.456	6.984	6.984	4.399	90.0	90.0	90.0
DFT	21.431	6.959	6.959	4.425	90.0	90.0	90.0

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

1	2	3	4	5	6
65.7	31.9	43.2	0.0	0.0	-9.8
31.9	65.7	43.2	0.0	0.0	9.8
43.2	43.2	66.0	0.0	0.0	0.0
0.0	0.0	0.0	29.7	0.0	0.0
0.0	0.0	0.0	0.0	29.7	0.0
-9.8	9.8	0.0	0.0	0.0	22.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.278	4.139	4.139	8.534	90.0	90.0	90.0
DFT	17.841	4.129	4.129	8.374	90.0	90.0	90.0

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

1	2	3	4	5	6
95.1	41.2	25.5	0.0	0.0	0.0
41.2	95.1	25.5	0.0	0.0	0.0
25.5	25.5	51.8	0.0	0.0	0.0
0.0	0.0	0.0	27.2	0.0	0.0
0.0	0.0	0.0	0.0	27.2	0.0
0.0	0.0	0.0	0.0	0.0	34.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.157	3.429	3.429	3.429	90.0	90.0	90.0
DFT	19.412	3.386	3.386	3.386	90.0	90.0	90.0

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

1	2	3	4	5	6
32.7	32.9	32.9	0.0	0.0	0.0
32.9	32.7	32.9	0.0	0.0	0.0
32.9	32.9	32.7	0.0	0.0	0.0
0.0	0.0	0.0	32.2	0.0	0.0
0.0	0.0	0.0	0.0	32.2	0.0
0.0	0.0	0.0	0.0	0.0	32.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.16	4.391	4.391	4.391	90.0	90.0	90.0
DFT	20.936	4.375	4.375	4.375	90.0	90.0	90.0

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

1	2	3	4	5	6
67.5	37.6	37.6	0.0	0.0	0.0
37.6	67.5	37.6	0.0	0.0	0.0
37.6	37.6	67.5	0.0	0.0	0.0
0.0	0.0	0.0	28.1	0.0	0.0
0.0	0.0	0.0	0.0	28.1	0.0
0.0	0.0	0.0	0.0	0.0	28.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.814	4.161	4.161	7.558	90.0	90.0	90.0
DFT	22.021	4.2	4.2	7.488	90.0	90.0	90.0

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

1	2	3	4	5	6
60.2	45.8	28.7	0.0	0.0	0.0
45.8	60.2	28.7	0.0	0.0	0.0
28.7	28.7	87.9	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	32.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.876	4.127	4.127	16.794	90.0	90.0	90.0
DFT	17.798	4.125	4.125	16.734	90.0	90.0	90.0

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

1	2	3	4	5	6
96.2	61.2	45.1	0.0	0.0	0.0
61.2	96.2	45.1	0.0	0.0	0.0
45.1	45.1	78.7	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	43.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.256	5.452	5.452	5.452	90.0	90.0	90.0
DFT	20.147	5.442	5.442	5.442	90.0	90.0	90.0

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

1	2	3	4	5	6
11.4	74.4	74.4	0.0	0.0	0.0
74.4	11.4	74.4	0.0	0.0	0.0
74.4	74.4	11.4	0.0	0.0	0.0
0.0	0.0	0.0	-164.0	0.0	0.0
0.0	0.0	0.0	0.0	-164.0	0.0
0.0	0.0	0.0	0.0	0.0	-164.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.992	8.179	8.179	3.138	90.0	90.0	90.0
DFT	20.922	8.098	8.098	3.19	90.0	90.0	90.0

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

1	2	3	4	5	6
55.0	63.1	48.5	0.0	0.0	0.0
63.1	55.0	48.5	0.0	0.0	0.0
48.5	48.5	101.1	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	30.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.952	6.233	6.233	4.981	90.0	90.0	120.0
DFT	20.915	6.19	6.19	5.042	90.0	90.0	120.0

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

1	2	3	4	5	6
84.2	49.8	44.0	0.0	0.0	0.0
49.8	84.2	44.0	0.0	0.0	0.0
44.0	44.0	96.8	0.0	0.0	0.0
0.0	0.0	0.0	18.8	0.0	0.0
0.0	0.0	0.0	0.0	18.8	0.0
0.0	0.0	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.415	2.955	13.98	8.023	90.0	90.0	90.0
DFT	18.606	2.968	14.081	8.015	90.0	90.0	90.0

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

1	2	3	4	5	6
88.0	34.5	29.4	0.0	0.0	0.0
34.5	95.5	40.4	0.0	0.0	0.0
29.4	40.4	91.0	0.0	0.0	0.0
0.0	0.0	0.0	24.2	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.249	4.066	4.066	7.35	90.0	90.0	90.0
DFT	19.828	4.085	4.085	7.13	90.0	90.0	90.0

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

1	2	3	4	5	6
70.0	31.1	19.3	0.0	0.0	0.0
31.1	70.0	19.3	0.0	0.0	0.0
19.3	19.3	47.6	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	38.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.946	5.899	5.899	4.764	90.0	90.0	120.0
DFT	17.854	5.87	5.87	4.787	90.0	90.0	120.0

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

1	2	3	4	5	6
125.5	81.3	81.9	0.0	0.0	0.0
81.3	125.5	81.9	0.0	0.0	0.0
81.9	81.9	175.5	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.857	5.882	5.882	9.537	90.0	90.0	120.0
DFT	17.783	5.857	5.857	9.577	90.0	90.0	120.0

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

1	2	3	4	5	6
123.2	65.1	65.5	0.0	0.0	0.0
65.1	123.2	65.5	0.0	0.0	0.0
65.5	65.5	154.8	0.0	0.0	0.0
0.0	0.0	0.0	25.0	0.0	0.0
0.0	0.0	0.0	0.0	25.0	0.0
0.0	0.0	0.0	0.0	0.0	29.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.684	8.299	8.299	3.121	90.0	90.0	120.0
DFT	20.597	8.22	8.22	3.168	90.0	90.0	120.0

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

1	2	3	4	5	6
88.0	31.8	23.1	0.0	0.0	0.0
31.8	88.0	23.1	0.0	0.0	0.0
23.1	23.1	69.2	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	28.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.823	6.477	6.477	4.01	90.0	90.0	90.0
DFT	17.569	6.555	6.555	4.088	90.0	90.0	90.0

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

1	2	3	4	5	6
115.7	47.7	50.7	0.0	0.0	-1.5
47.7	115.7	50.7	0.0	0.0	1.5
50.7	50.7	110.2	0.0	0.0	0.0
0.0	0.0	0.0	50.5	0.0	0.0
0.0	0.0	0.0	0.0	50.5	0.0
-1.5	1.5	0.0	0.0	0.0	39.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.711	5.347	5.347	10.036	90.0	90.0	120.0
DFT	21.701	5.701	5.701	9.252	90.0	90.0	120.0

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

1	2	3	4	5	6
92.5	52.1	47.4	0.0	0.0	0.0
52.1	92.5	47.4	0.0	0.0	0.0
47.4	47.4	101.0	0.0	0.0	0.0
0.0	0.0	0.0	18.2	0.0	0.0
0.0	0.0	0.0	0.0	18.2	0.0
0.0	0.0	0.0	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.944	5.092	5.092	7.592	90.0	90.0	120.0
DFT	18.782	5.099	5.099	7.509	90.0	90.0	120.0

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

1	2	3	4	5	6
98.2	46.3	32.9	0.0	0.0	0.0
46.3	98.2	32.9	0.0	0.0	0.0
32.9	32.9	104.1	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	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.054	6.61	6.61	6.61	90.0	90.0	90.0
DFT	18.092	6.615	6.615	6.615	90.0	90.0	90.0

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

1	2	3	4	5	6
53.1	77.3	77.3	0.0	0.0	0.0
77.3	53.1	77.3	0.0	0.0	0.0
77.3	77.3	53.1	0.0	0.0	0.0
0.0	0.0	0.0	37.5	0.0	0.0
0.0	0.0	0.0	0.0	37.5	0.0
0.0	0.0	0.0	0.0	0.0	37.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.171	5.261	4.478	5.395	90.0	90.0	115.19
DFT	18.799	4.772	4.772	5.719	90.0	90.0	120.0

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

1	2	3	4	5	6
103.8	74.1	60.3	0.0	0.0	15.5
74.1	101.9	75.6	0.0	0.0	-14.4
60.3	75.6	140.1	0.0	0.0	-9.3
0.0	0.0	0.0	29.9	-6.2	0.0
0.0	0.0	0.0	-6.2	19.6	0.0
15.5	-14.4	-9.3	0.0	0.0	20.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.789	4.144	4.144	4.144	90.0	90.0	90.0
DFT	17.718	4.138	4.138	4.138	90.0	90.0	90.0

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

1	2	3	4	5	6
91.8	51.2	51.2	0.0	0.0	0.0
51.2	91.8	51.2	0.0	0.0	0.0
51.2	51.2	91.8	0.0	0.0	0.0
0.0	0.0	0.0	42.7	0.0	0.0
0.0	0.0	0.0	0.0	42.7	0.0
0.0	0.0	0.0	0.0	0.0	42.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.531	3.021	3.021	9.886	90.0	90.0	120.0
DFT	19.481	3.047	3.047	9.692	90.0	90.0	120.0

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

1	2	3	4	5	6
71.2	23.1	23.1	0.0	0.0	0.0
23.1	71.2	23.1	0.0	0.0	0.0
23.1	23.1	83.3	0.0	0.0	0.0
0.0	0.0	0.0	21.3	0.0	0.0
0.0	0.0	0.0	0.0	21.3	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.808	4.396	4.396	8.613	90.0	90.0	90.0
DFT	21.015	4.389	4.389	8.727	90.0	90.0	90.0

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

1	2	3	4	5	6
72.4	50.5	47.6	0.0	0.0	0.0
50.5	72.4	47.6	0.0	0.0	0.0
47.6	47.6	58.8	0.0	0.0	0.0
0.0	0.0	0.0	31.4	0.0	0.0
0.0	0.0	0.0	0.0	31.4	0.0
0.0	0.0	0.0	0.0	0.0	27.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.842	7.092	7.092	4.143	90.0	90.0	90.0
DFT	20.881	7.184	7.184	4.046	90.0	90.0	90.0

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

1	2	3	4	5	6
153937.9	77121.9	-629.0	0.0	0.0	0.0
77121.9	66.5	40.6	0.0	0.0	0.0
-629.0	40.6	66.9	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	12.9	0.0
0.0	0.0	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.9	5.439	5.439	8.852	90.0	90.0	120.0
DFT	18.79	5.433	5.433	8.819	90.0	90.0	120.0

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

1	2	3	4	5	6
127.5	70.9	59.1	0.0	0.0	0.0
70.9	127.5	59.1	0.0	0.0	0.0
59.1	59.1	130.3	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.978	5.274	5.274	7.838	90.0	90.0	120.0
DFT	20.836	5.262	5.262	7.819	90.0	90.0	120.0

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

1	2	3	4	5	6
86.6	43.4	32.5	0.0	0.0	0.0
43.4	86.6	32.5	0.0	0.0	0.0
32.5	32.5	99.3	0.0	0.0	0.0
0.0	0.0	0.0	-10.9	0.0	0.0
0.0	0.0	0.0	0.0	-10.9	0.0
0.0	0.0	0.0	0.0	0.0	21.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.553	6.789	6.789	6.789	90.0	90.0	90.0
DFT	19.496	6.782	6.782	6.782	90.0	90.0	90.0

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

1	2	3	4	5	6
43.9	52.4	52.4	0.0	0.0	0.0
52.4	43.9	52.4	0.0	0.0	0.0
52.4	52.4	43.9	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	34.8	0.0
0.0	0.0	0.0	0.0	0.0	34.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.995	6.22	6.22	10.027	90.0	90.0	120.0
DFT	20.943	6.184	6.184	10.119	90.0	90.0	120.0

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

1	2	3	4	5	6
84.7	44.1	41.8	0.0	0.0	0.0
44.1	84.7	41.8	0.0	0.0	0.0
41.8	41.8	103.2	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	20.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.051	4.383	4.383	17.534	90.0	90.0	90.0
DFT	20.951	4.396	4.396	17.344	90.0	90.0	90.0

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

1	2	3	4	5	6
72.4	45.2	45.3	0.0	0.0	0.0
45.2	72.4	45.3	0.0	0.0	0.0
45.3	45.3	62.5	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
0.0	0.0	0.0	0.0	0.0	30.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.238	2.997	2.997	4.283	90.0	90.0	90.0
DFT	19.233	3.001	3.001	4.271	90.0	90.0	90.0

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

1	2	3	4	5	6
97.3	39.2	41.4	0.0	0.0	0.0
39.2	97.3	41.4	0.0	0.0	0.0
41.4	41.4	113.3	0.0	0.0	0.0
0.0	0.0	0.0	31.6	0.0	0.0
0.0	0.0	0.0	0.0	31.6	0.0
0.0	0.0	0.0	0.0	0.0	25.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.241	6.979	6.979	6.979	90.0	90.0	90.0
DFT	20.901	6.941	6.941	6.941	90.0	90.0	90.0

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

1	2	3	4	5	6
58.9	62.5	62.5	0.0	0.0	0.0
62.5	58.9	62.5	0.0	0.0	0.0
62.5	62.5	58.9	0.0	0.0	0.0
0.0	0.0	0.0	35.7	0.0	0.0
0.0	0.0	0.0	0.0	35.7	0.0
0.0	0.0	0.0	0.0	0.0	35.7