pair-49 (Al-Pb-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	Pb

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]	-3.28887	-3.27985
icsd-97006-01-[InMg2]	-3.17263	-3.17278
icsd-610464-01-[PbClF/Cu2Sb]	-3.12586	-3.12488
icsd-167735-01-[Ru2B3]	-3.12021	-3.11762
icsd-105521-01-[Al5W]	-3.11454	-3.10627
icsd-625334-10-[Laves(2H)-MgZn2]	-3.11051	-3.11035
icsd-246555-01-[Co2Nd]	-3.10516	-3.10432
icsd-409859-01-[La2Sb]	-3.10103	-3.10536
icsd-107998-01-[MoNi4]	-3.09803	-3.10383
icsd-150584-01-[Fe13Ge3]	-3.08741	-3.08724
icsd-104506-10-[Ni3Sn]	-3.07934	-3.07867
icsd-260285-10-[UCl3]	-3.07205	-3.0673
icsd-42773-01-[IrGe4]	-3.05663	-3.04971
icsd-30446-10-[Fe2B]	-3.05286	-3.05334
icsd-58471-10-[CuZr2]	-3.05081	-3.05226
icsd-611176-10-[Fe2P]	-3.04629	-3.04247
icsd-649037-10-[Ni3Ti]	-3.04392	-3.04471
icsd-659829-10-[Al2Li3]	-3.03994	-3.03169
icsd-629406-01-[Cu4Ti3]	-3.03978	-3.04019
icsd-59586-10-[Pd5Th3]	-3.03323	-3.03189
icsd-105191-10-[Al3Ti]	-3.02828	-3.02343
icsd-420250-10-[LiPd2Tl]	-3.0278	-3.02338
icsd-643301-10-[Au3Cd]	-3.02557	-3.02161
icsd-640726-01-[CuSmP2]	-3.02551	-3.0216
icsd-416747-10-[Al3Zr]	-3.02524	-3.02157
icsd-181127-01-[Auricupride-AuCu3]	-3.0198	-3.01748
icsd-648572-10-[CuInPt2]	-3.01979	-3.01748
icsd-99787-01-[Fe3Pt]	-3.01979	-3.01747
icsd-609153-10-[AlPt3]	-3.01971	-3.01815
icsd-69199-10-[U3Si]	-3.01952	-3.01841
icsd-69557-01-[CdI2(hP9)]	-3.01935	-3.0222
icsd-105726-10-[Pd5Ti3]	-3.01547	-3.0168
icsd-188260-01-[Heusler-AlCu2Mn]	-3.01197	-2.99468
icsd-189695-10-[CuHg2Ti]	-3.01197	-2.99468
icsd-16606-10-[Nb3Te4]	-3.00958	-2.99915
icsd-103995-10-[Ga3Ti2]	-3.00802	-3.00607
icsd-639879-01-[In5In4]	-3.00782	-3.00936
icsd-239-01-[Cu3Se2]	-3.00337	-3.00163
icsd-629406-10-[Cu4Ti3]	-3.00243	-2.99566
icsd-155842-01-[Co5Fe11]	-3.00175	-2.99244
icsd-635642-10-[Hg5Mn2]	-2.99841	-3.0101
icsd-648748-01-[Pd4Se]	-2.99781	-3.00244
icsd-30446-01-[Fe2B]	-2.99687	-2.98673
icsd-239-10-[Cu3Se2]	-2.99501	-2.99496
icsd-629380-01-[Al3Os2]	-2.99438	-2.99558
icsd-106786-01-[Hg2Pt]	-2.98544	-2.98426
icsd-16504-10-[CrSi2]	-2.98192	-2.96402
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.9816	-2.98111
icsd-58471-01-[CuZr2]	-2.95967	-2.9478
icsd-58607-10-[Au2Ti]	-2.9596	-2.9478
icsd-652553-10-[AlCr2-MoSi2]	-2.95959	-2.9478
icsd-97006-10-[InMg2]	-2.95894	-2.95246
icsd-639227-10-[Si2U3]	-2.95647	-2.95733
icsd-102712-01-[CoU]	-2.95624	-2.92336
icsd-169457-10-[ZrH2]	-2.95473	-2.95925
icsd-248490-10-[Pt2Si]	-2.9543	-2.95927
icsd-638227-10-[Fluorite-CaF2]	-2.95427	-2.96007
icsd-105726-01-[Pd5Ti3]	-2.94786	-2.94774
icsd-629380-10-[Al3Os2]	-2.94355	-2.94579
icsd-16606-01-[Nb3Te4]	-2.94353	-2.94515
icsd-659829-01-[Al2Li3]	-2.94036	-2.95254
icsd-100654-01-[BiSe]	-2.93669	-2.94072
icsd-42773-10-[IrGe4]	-2.93261	-2.91638
icsd-105521-10-[Al5W]	-2.93252	-2.93269
icsd-161133-01-[Fe2Si(HT)]	-2.93133	-2.92652
icsd-105948-10-[InNi2]	-2.93133	-2.92652
icsd-107998-10-[MoNi4]	-2.93052	-2.93885
icsd-648748-10-[Pd4Se]	-2.92859	-2.93146
icsd-635642-01-[Hg5Mn2]	-2.92782	-2.90427
icsd-260285-01-[UCl3]	-2.9275	-2.91432
icsd-104506-01-[Ni3Sn]	-2.92746	-2.91432
icsd-69557-10-[CdI2(hP9)]	-2.9272	-2.93038
icsd-611176-01-[Fe2P]	-2.92719	-2.93296
icsd-73839-01-[Ni3S2]	-2.92609	-2.92971
icsd-649037-01-[Ni3Ti]	-2.92577	-2.91993
icsd-618295-01-[MoC1-x]	-2.92504	-2.9265
icsd-59586-01-[Pd5Th3]	-2.92417	-2.91101
icsd-42428-01-[Fe3Pt]	-2.9232	-2.92342
icsd-609153-01-[AlPt3]	-2.92309	-2.92242
icsd-69199-01-[U3Si]	-2.92308	-2.92246
icsd-181127-10-[Auricupride-AuCu3]	-2.92308	-2.9216
icsd-99787-10-[Fe3Pt]	-2.92308	-2.9216
icsd-648572-01-[CuInPt2]	-2.92308	-2.9216
icsd-633467-01-[FeSe(tP2)]	-2.92281	-2.92324
icsd-59508-01-[AuCu]	-2.9228	-2.92324
icsd-108707-01-[HgMn]	-2.9228	-2.92324
icsd-639879-10-[In5In4]	-2.92278	-2.92233
icsd-106325-01-[BiIn]	-2.92261	-2.92464
icsd-650527-01-[CsCl]	-2.92019	-2.91383
icsd-150584-10-[Fe13Ge3]	-2.91971	-2.90569
icsd-103995-01-[Ga3Ti2]	-2.91814	-2.92277
icsd-155842-10-[Co5Fe11]	-2.91697	-2.91797
icsd-416747-01-[Al3Zr]	-2.91666	-2.92292
icsd-643301-01-[Au3Cd]	-2.91666	-2.92292
icsd-640726-10-[CuSmP2]	-2.91666	-2.92292
icsd-105636-01-[PbU]	-2.91521	-2.91519
icsd-611457-01-[NbAs]	-2.91521	-2.91519
icsd-185626-10-[Al3Ni2]	-2.91451	-2.91242
icsd-105948-01-[InNi2]	-2.91352	-2.9096
icsd-161133-10-[Fe2Si(HT)]	-2.91352	-2.9096
icsd-5258-01-[FeSi2]	-2.91157	-2.92731
icsd-105191-01-[Al3Ti]	-2.91145	-2.92478
icsd-420250-01-[LiPd2Tl]	-2.91145	-2.92478
icsd-659856-01-[LiPt]	-2.90597	-2.88255
icsd-644708-01-[WC]	-2.90572	-2.88256
icsd-610464-10-[PbClF/Cu2Sb]	-2.90467	-2.89276
icsd-626692-01-[Nickeline-NiAs]	-2.90134	-2.90151
icsd-168897-01-[LaI]	-2.90134	-2.90151
icsd-409859-10-[La2Sb]	-2.9012	-2.88905
icsd-618702-01-[ScTe]	-2.90097	-2.90469
icsd-611618-01-[TiAs]	-2.90096	-2.90469
icsd-659806-01-[GeTe(subcell)]	-2.90056	-2.90744
icsd-639037-01-[HgIn]	-2.90056	-2.90744
icsd-52294-01-[GeTe(supercell)]	-2.90056	-2.90744
icsd-161109-01-[CoSn]	-2.90016	-2.91716
icsd-185626-01-[Al3Ni2]	-2.89934	-2.91277
icsd-188260-10-[Heusler-AlCu2Mn]	-2.89875	-2.89904
icsd-189695-01-[CuHg2Ti]	-2.89874	-2.89904
icsd-655706-01-[Cu2Te(HT)]	-2.89554	-2.89524
icsd-103775-01-[NaTl]	-2.89545	-2.89086
icsd-240119-01-[AlLi]	-2.89525	-2.89092
icsd-16504-01-[CrSi2]	-2.89421	-2.89447
icsd-106786-10-[Hg2Pt]	-2.89273	-2.8777
icsd-635060-01-[Fersilicite-FeSi]	-2.89015	-2.8882
icsd-635208-10-[CoGa3]	-2.87904	-2.8965
icsd-5258-10-[FeSi2]	-2.86519	-2.86455
icsd-42472-01-[CoO]	-2.85058	-2.84444
icsd-181788-01-[NaCl]	-2.85054	-2.8449
icsd-639227-01-[Si2U3]	-2.84914	-2.83157
icsd-108762-10-[Hg4Pt]	-2.8371	-2.8307
icsd-639148-10-[NiHg4]	-2.8371	-2.8307
icsd-424636-10-[MnGa4]	-2.83709	-2.8307
icsd-655706-10-[Cu2Te(HT)]	-2.82695	-2.82819
icsd-167735-10-[Ru2B3]	-2.81641	-2.83206
icsd-55492-01-[BaPt]	-2.81354	-2.82334
icsd-262070-01-[AlLi(hP8)]	-2.7982	-2.79978
icsd-58745-01-[Fe6Ge6Mg]	-2.79569	-2.84032
icsd-635208-01-[CoGa3]	-2.79128	-2.79279
icsd-73839-10-[Ni3S2]	-2.78013	-2.7902
icsd-169457-01-[ZrH2]	-2.7708	-2.77028
icsd-248490-01-[Pt2Si]	-2.7707	-2.77031
icsd-638227-01-[Fluorite-CaF2]	-2.7707	-2.77015
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.74255	-2.74034
icsd-625334-01-[Laves(2H)-MgZn2]	-2.71066	-2.71046
icsd-246555-10-[Co2Nd]	-2.66758	-2.66634
icsd-424636-01-[MnGa4]	-2.50063	-2.50142
icsd-108762-01-[Hg4Pt]	-2.50063	-2.50142
icsd-639148-01-[NiHg4]	-2.50063	-2.50142

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.402	7.503	7.503	7.503	90.0	90.0	90.0
DFT	25.713	7.437	7.437	7.437	90.0	90.0	90.0

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

1	2	3	4	5	6
44.3	38.2	38.2	0.0	0.0	0.0
38.2	44.3	38.2	0.0	0.0	0.0
38.2	38.2	44.3	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.029	9.057	3.258	5.53	90.0	90.0	122.14
DFT	23.195	5.174	5.174	6.002	90.0	90.0	120.0

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

1	2	3	4	5	6
51.1	40.4	33.0	0.0	0.0	11.8
40.4	39.3	27.0	0.0	0.0	1.5
33.0	27.0	59.2	0.0	0.0	5.8
0.0	0.0	0.0	11.5	0.3	0.0
0.0	0.0	0.0	0.3	12.3	0.0
11.8	1.5	5.8	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.159	3.41	3.41	5.197	90.0	90.0	120.0
DFT	25.7	3.371	3.371	5.222	90.0	90.0	120.0

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

1	2	3	4	5	6
36.4	30.3	36.3	0.0	0.0	0.0
30.3	36.4	36.3	0.0	0.0	0.0
36.3	36.3	77.3	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.681	8.316	8.316	2.991	90.0	90.0	90.0
DFT	20.596	7.229	7.229	3.941	90.0	90.0	90.0

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

1	2	3	4	5	6
73.4	34.6	31.2	0.0	0.0	-4.0
34.6	73.4	31.2	0.0	0.0	4.0
31.2	31.2	72.9	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
-4.0	4.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.934	4.852	4.852	10.172	90.0	90.0	90.0
DFT	29.017	4.941	4.941	9.51	90.0	90.0	90.0

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

1	2	3	4	5	6
33.9	43.0	34.2	0.0	0.0	0.0
43.0	33.9	34.2	0.0	0.0	0.0
34.2	34.2	47.0	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.861	3.726	3.726	3.726	90.0	90.0	90.0
DFT	25.481	3.708	3.708	3.708	90.0	90.0	90.0

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

1	2	3	4	5	6
38.3	39.7	39.7	0.0	0.0	0.0
39.7	38.3	39.7	0.0	0.0	0.0
39.7	39.7	38.3	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.102	4.455	4.455	4.455	90.0	90.0	90.0
DFT	21.568	4.419	4.419	4.419	90.0	90.0	90.0

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

1	2	3	4	5	6
63.8	52.7	52.7	0.0	0.0	0.0
52.7	63.8	52.7	0.0	0.0	0.0
52.7	52.7	63.8	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	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.7	4.132	4.132	7.979	90.0	90.0	90.0
DFT	22.859	4.179	4.179	7.852	90.0	90.0	90.0

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

1	2	3	4	5	6
53.8	39.1	35.7	0.0	0.0	0.0
39.1	53.8	35.7	0.0	0.0	0.0
35.7	35.7	54.9	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	21.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.88	4.877	4.877	20.104	90.0	90.0	90.0
DFT	29.037	4.921	4.921	19.188	90.0	90.0	90.0

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

1	2	3	4	5	6
40.1	38.7	35.0	0.0	0.0	0.0
38.7	40.1	35.0	0.0	0.0	0.0
35.0	35.0	46.2	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.832	5.988	5.988	5.988	90.0	90.0	90.0
DFT	25.867	5.915	5.915	5.915	90.0	90.0	90.0

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

1	2	3	4	5	6
20.6	48.4	48.4	0.0	0.0	0.0
48.4	20.9	48.3	0.0	0.0	0.0
48.4	48.3	20.8	0.0	0.0	0.0
0.0	0.0	0.0	-210600.1	0.0	0.0
0.0	0.0	0.0	0.0	-210600.1	0.0
0.0	0.0	0.0	0.0	0.0	-210600.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.595	8.603	8.603	3.594	90.0	90.0	90.0
DFT	25.663	8.748	8.748	3.353	90.0	90.0	90.0

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

1	2	3	4	5	6
30.2	61.2	33.6	0.0	0.0	0.0
61.2	19.1	26.7	0.0	0.0	0.0
33.6	26.7	28.1	0.0	0.0	0.0
0.0	0.0	0.0	8.7	0.0	0.0
0.0	0.0	0.0	0.0	8.7	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.546	7.456	10.252	4.719	90.0	90.0	90.0
DFT	21.918	7.345	10.422	4.581	90.0	90.0	90.0

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

1	2	3	4	5	6
48.5	35.4	39.4	0.0	0.0	0.0
35.4	48.5	39.3	0.0	0.0	0.0
39.4	39.3	62.0	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	-34.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.835	4.426	14.252	8.228	90.0	90.0	90.0
DFT	27.664	3.582	15.672	8.871	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	37.7	37.7	0.0	0.0	0.0
37.7	55.9	35.9	0.0	0.0	0.0
37.7	35.9	55.9	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	13.7	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.544	4.685	4.685	8.076	90.0	90.0	90.0
DFT	28.764	4.591	4.591	8.187	90.0	90.0	90.0

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

1	2	3	4	5	6
53.8	41.3	31.9	0.0	0.0	0.0
41.3	53.8	31.9	0.0	0.0	0.0
31.9	31.9	51.3	0.0	0.0	0.0
0.0	0.0	0.0	-2.2	0.0	0.0
0.0	0.0	0.0	0.0	-2.2	0.0
0.0	0.0	0.0	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.615	7.041	7.041	5.519	90.0	90.0	120.0
DFT	28.818	6.89	6.89	5.608	90.0	90.0	120.0

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

1	2	3	4	5	6
44.4	33.7	32.7	0.0	0.0	-8362.7
33.7	44.4	32.7	0.0	0.0	-8362.7
32.7	32.7	45.6	0.0	0.0	-10807.3
0.0	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	0.0
-8362.7	-8362.7	-10807.3	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.691	6.991	6.991	11.224	90.0	90.0	120.0
DFT	28.975	6.906	6.906	11.224	90.0	90.0	120.0

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

1	2	3	4	5	6
46.7	33.9	30.7	0.0	0.0	0.0
33.9	46.7	30.7	0.0	0.0	0.0
30.7	30.7	47.2	0.0	0.0	0.0
0.0	0.0	0.0	5.4	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	6.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.914	3.178	10.128	12.815	90.0	90.0	90.0
DFT	23.315	3.153	12.094	11.006	90.0	90.0	90.0

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

1	2	3	4	5	6
55.8	32.0	30.1	0.0	0.0	0.0
32.0	49.3	43.2	0.0	0.0	0.0
30.1	43.2	54.4	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	0.9	0.0
0.0	0.0	0.0	0.0	0.0	1.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.179	8.99	8.99	3.61	90.0	90.0	90.0
DFT	29.577	7.85	7.85	4.8	90.0	90.0	90.0

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

1	2	3	4	5	6
52.5	32.5	37.6	0.0	0.0	7.7
32.5	52.5	37.6	0.0	0.0	-7.7
37.6	37.6	52.4	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
7.7	-7.7	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.337	5.735	5.735	9.412	90.0	90.0	120.0
DFT	22.255	5.755	5.755	9.312	90.0	90.0	120.0

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

1	2	3	4	5	6
80.8	57.2	55.5	0.0	0.0	0.0
57.2	80.8	55.5	0.0	0.0	0.0
55.5	55.5	82.4	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.113	5.902	5.902	8.686	90.0	90.0	120.0
DFT	28.081	5.847	5.847	8.537	90.0	90.0	120.0

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

1	2	3	4	5	6
48.7	41.4	30.3	0.0	0.0	0.0
41.4	48.7	30.3	0.0	0.0	0.0
30.3	30.3	62.1	0.0	0.0	0.0
0.0	0.0	0.0	-10.5	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	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.542	7.79	7.79	7.79	90.0	90.0	90.0
DFT	28.984	7.74	7.74	7.74	90.0	90.0	90.0

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

1	2	3	4	5	6
39.0	40.6	40.6	0.0	0.0	0.0
40.6	39.0	40.6	0.0	0.0	0.0
40.6	40.6	39.0	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	7.9	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.447	5.265	5.265	7.111	90.0	90.0	120.0
DFT	27.745	5.39	5.39	6.617	90.0	90.0	120.0

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

1	2	3	4	5	6
45.3	37.2	32.3	0.0	0.0	0.0
37.2	45.3	32.3	0.0	0.0	0.0
32.3	32.3	44.2	0.0	0.0	0.0
0.0	0.0	0.0	11.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.774	4.92	4.92	4.92	90.0	90.0	90.0
DFT	29.016	4.878	4.878	4.878	90.0	90.0	90.0

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

1	2	3	4	5	6
44.1	35.4	35.4	0.0	0.0	0.0
35.4	44.1	35.4	0.0	0.0	0.0
35.4	35.4	44.1	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.157	3.429	3.429	10.274	90.0	90.0	120.0
DFT	25.852	3.359	3.359	10.584	90.0	90.0	120.0

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

1	2	3	4	5	6
34.2	30.4	37.3	0.0	0.0	0.0
30.4	34.1	37.3	0.0	0.0	0.0
37.3	37.3	66.8	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	1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.09	4.48	4.48	8.807	90.0	90.0	90.0
DFT	21.487	4.416	4.416	8.815	90.0	90.0	90.0

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

1	2	3	4	5	6
59.0	52.1	52.7	0.0	0.0	0.0
52.1	59.0	52.7	0.0	0.0	0.0
52.7	52.7	63.9	0.0	0.0	0.0
0.0	0.0	0.0	-7.6	0.0	0.0
0.0	0.0	0.0	0.0	-7.6	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.412	8.096	8.096	4.335	90.0	90.0	90.0
DFT	26.927	8.012	8.012	4.195	90.0	90.0	90.0

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

1	2	3	4	5	6
55.6	35.9	38.8	0.0	0.0	0.0
35.9	55.6	38.8	0.0	0.0	0.0
38.8	38.8	47.8	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	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.076	12.748	7.266	6.869	90.0	90.0	145.45
DFT	31.423	6.761	6.761	9.526	90.0	90.0	120.0

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

1	2	3	4	5	6
35.2	33.7	23.1	0.0	0.0	0.5
33.7	55.9	29.6	0.0	0.0	-0.8
23.1	29.6	33.5	0.0	0.0	0.6
0.0	0.0	0.0	1.8	-1.1	0.0
0.0	0.0	0.0	-1.1	3.8	0.0
0.5	-0.8	0.6	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.12	7.503	4.014	8.994	102.89	126.88	90.0
DFT	23.157	5.496	5.496	7.967	90.0	90.0	120.0

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

1	2	3	4	5	6
53.5	37.2	36.8	0.0	1.7	0.2
37.2	51.0	38.6	0.0	2.6	0.4
36.8	38.6	65.3	0.0	2.2	0.3
0.0	0.0	0.0	19.4	0.0	6.5
1.7	2.6	2.2	0.0	10.5	1.5
0.2	0.4	0.3	6.5	1.5	9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.718	7.533	7.533	7.533	90.0	90.0	90.0
DFT	25.861	7.452	7.452	7.452	90.0	90.0	90.0

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

1	2	3	4	5	6
51.6	51.5	51.5	0.0	0.0	0.0
51.5	51.6	51.5	0.0	0.0	0.0
51.5	51.5	51.6	0.0	0.0	0.0
0.0	0.0	0.0	-3.7	0.0	0.0
0.0	0.0	0.0	0.0	-3.7	0.0
0.0	0.0	0.0	0.0	0.0	-3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.568	8.726	4.837	8.555	90.0	90.0	90.0
DFT	21.899	6.622	6.622	9.225	90.0	90.0	120.0

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

1	2	3	4	5	6
54.3	30.4	29.8	0.0	0.0	0.0
30.4	64.0	34.4	0.0	0.0	0.0
29.8	34.4	56.9	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	4.3	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.117	3.849	3.849	24.967	90.0	90.0	90.0
DFT	21.546	4.42	4.42	17.649	90.0	90.0	90.0

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

1	2	3	4	5	6
63.3	48.6	38.1	0.0	0.0	0.0
48.6	63.3	38.1	0.0	0.0	0.0
38.1	38.1	67.6	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	30.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.294	3.422	3.422	4.49	90.0	90.0	90.0
DFT	25.508	3.49	3.49	4.188	90.0	90.0	90.0

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

1	2	3	4	5	6
40.2	33.9	29.9	0.0	0.0	0.0
33.9	40.2	29.9	0.0	0.0	0.0
29.9	29.9	34.6	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	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.51	7.115	7.115	7.115	90.0	90.0	90.0
DFT	21.82	7.041	7.041	7.041	90.0	90.0	90.0

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

1	2	3	4	5	6
34.3	49.8	49.8	0.0	0.0	0.0
49.8	34.3	49.8	0.0	0.0	0.0
49.8	49.8	34.3	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	0.0
0.0	0.0	0.0	0.0	0.0	-0.3