pair-49 (Ga-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	Ga
0.0769	-0.0103	icsd-58745-10-[Fe6Ge6Mg]
0.2	-0.0108	icsd-42773-01-[IrGe4]
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-97006-10-[InMg2]	-3.06543	-3.06015
icsd-150584-10-[Fe13Ge3]	-3.04062	-3.01182
icsd-105521-10-[Al5W]	-3.03612	-3.03294
icsd-107998-10-[MoNi4]	-3.01712	-3.02103
icsd-42773-10-[IrGe4]	-3.00969	-3.00442
icsd-189695-01-[CuHg2Ti]	-3.00887	-2.97837
icsd-188260-10-[Heusler-AlCu2Mn]	-3.00883	-2.97836
icsd-648748-10-[Pd4Se]	-3.00751	-3.01092
icsd-260285-01-[UCl3]	-2.99781	-2.98917
icsd-104506-01-[Ni3Sn]	-2.99688	-2.98967
icsd-649037-01-[Ni3Ti]	-2.99533	-2.99065
icsd-609153-01-[AlPt3]	-2.99139	-2.99303
icsd-69199-01-[U3Si]	-2.99139	-2.99328
icsd-181127-10-[Auricupride-AuCu3]	-2.99128	-2.9925
icsd-99787-10-[Fe3Pt]	-2.99128	-2.9925
icsd-648572-01-[CuInPt2]	-2.99128	-2.9925
icsd-416747-01-[Al3Zr]	-2.98721	-2.99384
icsd-640726-10-[CuSmP2]	-2.9872	-2.99384
icsd-643301-01-[Au3Cd]	-2.98717	-2.99384
icsd-420250-01-[LiPd2Tl]	-2.98594	-2.99338
icsd-105191-01-[Al3Ti]	-2.98593	-2.99338
icsd-58745-01-[Fe6Ge6Mg]	-2.96978	-2.99018
icsd-167735-10-[Ru2B3]	-2.96185	-2.97733
icsd-635642-01-[Hg5Mn2]	-2.95826	-2.97485
icsd-652553-10-[AlCr2-MoSi2]	-2.95691	-2.95554
icsd-58471-01-[CuZr2]	-2.95646	-2.955
icsd-58607-10-[Au2Ti]	-2.9563	-2.95508
icsd-161133-10-[Fe2Si(HT)]	-2.95607	-2.93239
icsd-105948-01-[InNi2]	-2.95607	-2.93239
icsd-155842-10-[Co5Fe11]	-2.95465	-2.95839
icsd-16504-01-[CrSi2]	-2.94883	-2.93771
icsd-611176-01-[Fe2P]	-2.94517	-2.93917
icsd-30446-01-[Fe2B]	-2.94121	-2.9398
icsd-5258-01-[FeSi2]	-2.93996	-2.93895
icsd-69557-10-[CdI2(hP9)]	-2.93659	-2.93881
icsd-105726-01-[Pd5Ti3]	-2.93357	-2.93456
icsd-59586-01-[Pd5Th3]	-2.93101	-2.93212
icsd-655706-10-[Cu2Te(HT)]	-2.92907	-2.92853
icsd-610464-10-[PbClF/Cu2Sb]	-2.92485	-2.90772
icsd-629380-10-[Al3Os2]	-2.91964	-2.92202
icsd-103995-01-[Ga3Ti2]	-2.91822	-2.91667
icsd-409859-10-[La2Sb]	-2.91613	-2.90885
icsd-106786-10-[Hg2Pt]	-2.90934	-2.89372
icsd-239-10-[Cu3Se2]	-2.90632	-2.90822
icsd-638227-10-[Fluorite-CaF2]	-2.9063	-2.90976
icsd-169457-10-[ZrH2]	-2.90623	-2.90974
icsd-248490-10-[Pt2Si]	-2.90622	-2.9097
icsd-629406-10-[Cu4Ti3]	-2.90293	-2.90476
icsd-639227-10-[Si2U3]	-2.90033	-2.90176
icsd-659829-01-[Al2Li3]	-2.89657	-2.90104
icsd-424636-10-[MnGa4]	-2.89511	-2.90143
icsd-108762-10-[Hg4Pt]	-2.89511	-2.90143
icsd-639148-10-[NiHg4]	-2.89511	-2.90143
icsd-639879-10-[In5In4]	-2.88301	-2.88418
icsd-635208-10-[CoGa3]	-2.8802	-2.88639
icsd-102712-01-[CoU]	-2.87076	-2.85833
icsd-106325-01-[BiIn]	-2.86723	-2.86583
icsd-42428-01-[Fe3Pt]	-2.8669	-2.86737
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.86346	-2.8646
icsd-633467-01-[FeSe(tP2)]	-2.86163	-2.85973
icsd-59508-01-[AuCu]	-2.8616	-2.85973
icsd-108707-01-[HgMn]	-2.8616	-2.85973
icsd-185626-10-[Al3Ni2]	-2.85962	-2.8843
icsd-650527-01-[CsCl]	-2.85745	-2.8582
icsd-105636-01-[PbU]	-2.85559	-2.85811
icsd-611457-01-[NbAs]	-2.85558	-2.85811
icsd-618295-01-[MoC1-x]	-2.85078	-2.85168
icsd-16606-01-[Nb3Te4]	-2.84886	-2.85633
icsd-240119-01-[AlLi]	-2.84266	-2.84154
icsd-103775-01-[NaTl]	-2.84261	-2.84076
icsd-100654-01-[BiSe]	-2.84206	-2.84523
icsd-168897-01-[LaI]	-2.8413	-2.8417
icsd-626692-01-[Nickeline-NiAs]	-2.8413	-2.8417
icsd-52294-01-[GeTe(supercell)]	-2.84055	-2.84175
icsd-639037-01-[HgIn]	-2.84055	-2.84175
icsd-659806-01-[GeTe(subcell)]	-2.84055	-2.84175
icsd-635060-01-[Fersilicite-FeSi]	-2.83971	-2.84305
icsd-618702-01-[ScTe]	-2.83961	-2.84143
icsd-611618-01-[TiAs]	-2.83961	-2.84143
icsd-644708-01-[WC]	-2.83789	-2.82761
icsd-659856-01-[LiPt]	-2.83789	-2.8276
icsd-73839-10-[Ni3S2]	-2.83327	-2.84145
icsd-181788-01-[NaCl]	-2.83294	-2.83326
icsd-55492-01-[BaPt]	-2.83281	-2.82348
icsd-42472-01-[CoO]	-2.83265	-2.8325
icsd-16606-10-[Nb3Te4]	-2.83119	-2.81419
icsd-629406-01-[Cu4Ti3]	-2.82625	-2.82941
icsd-625334-01-[Laves(2H)-MgZn2]	-2.82009	-2.82276
icsd-639879-01-[In5In4]	-2.81725	-2.81746
icsd-629380-01-[Al3Os2]	-2.81308	-2.81389
icsd-103995-10-[Ga3Ti2]	-2.80935	-2.81447
icsd-239-01-[Cu3Se2]	-2.80769	-2.80814
icsd-105726-10-[Pd5Ti3]	-2.79482	-2.79428
icsd-246555-10-[Co2Nd]	-2.79245	-2.7961
icsd-185626-01-[Al3Ni2]	-2.79203	-2.7983
icsd-610464-01-[PbClF/Cu2Sb]	-2.79116	-2.78559
icsd-659829-10-[Al2Li3]	-2.79045	-2.80334
icsd-59586-10-[Pd5Th3]	-2.78602	-2.78442
icsd-409859-01-[La2Sb]	-2.78057	-2.7829
icsd-73839-01-[Ni3S2]	-2.77433	-2.77756
icsd-58471-10-[CuZr2]	-2.77428	-2.77288
icsd-625334-10-[Laves(2H)-MgZn2]	-2.7742	-2.77194
icsd-652553-01-[AlCr2-MoSi2]	-2.77419	-2.77288
icsd-58607-01-[Au2Ti]	-2.77404	-2.77324
icsd-105948-10-[InNi2]	-2.77204	-2.76734
icsd-161133-01-[Fe2Si(HT)]	-2.77204	-2.76734
icsd-16504-10-[CrSi2]	-2.7719	-2.7654
icsd-611176-10-[Fe2P]	-2.7704	-2.75493
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.76714	-2.76644
icsd-246555-01-[Co2Nd]	-2.76687	-2.76679
icsd-69557-01-[CdI2(hP9)]	-2.76041	-2.7625
icsd-262070-01-[AlLi(hP8)]	-2.75908	-2.75314
icsd-161109-01-[CoSn]	-2.75282	-2.76215
icsd-155842-01-[Co5Fe11]	-2.75265	-2.7528
icsd-639227-01-[Si2U3]	-2.74486	-2.74394
icsd-104506-10-[Ni3Sn]	-2.73755	-2.72834
icsd-260285-10-[UCl3]	-2.73739	-2.72835
icsd-189695-10-[CuHg2Ti]	-2.73737	-2.72401
icsd-188260-01-[Heusler-AlCu2Mn]	-2.73736	-2.72401
icsd-649037-10-[Ni3Ti]	-2.73415	-2.73205
icsd-655706-01-[Cu2Te(HT)]	-2.73096	-2.73046
icsd-420250-10-[LiPd2Tl]	-2.73008	-2.73196
icsd-105191-10-[Al3Ti]	-2.72997	-2.73196
icsd-643301-10-[Au3Cd]	-2.72995	-2.73188
icsd-181127-01-[Auricupride-AuCu3]	-2.72927	-2.72916
icsd-648572-10-[CuInPt2]	-2.72927	-2.72916
icsd-69199-10-[U3Si]	-2.72927	-2.73018
icsd-99787-01-[Fe3Pt]	-2.72926	-2.72916
icsd-609153-10-[AlPt3]	-2.72925	-2.73006
icsd-640726-01-[CuSmP2]	-2.72924	-2.73184
icsd-416747-10-[Al3Zr]	-2.72908	-2.73183
icsd-248490-01-[Pt2Si]	-2.72837	-2.72964
icsd-169457-01-[ZrH2]	-2.72837	-2.72963
icsd-638227-01-[Fluorite-CaF2]	-2.72837	-2.72993
icsd-106786-01-[Hg2Pt]	-2.72503	-2.72544
icsd-635642-10-[Hg5Mn2]	-2.7194	-2.71369
icsd-30446-10-[Fe2B]	-2.71672	-2.71854
icsd-107998-01-[MoNi4]	-2.70718	-2.71071
icsd-5258-10-[FeSi2]	-2.70554	-2.70449
icsd-150584-01-[Fe13Ge3]	-2.69671	-2.69578
icsd-105521-01-[Al5W]	-2.69026	-2.68285
icsd-167735-01-[Ru2B3]	-2.68701	-2.68969
icsd-42773-01-[IrGe4]	-2.68295	-2.67942
icsd-648748-01-[Pd4Se]	-2.66983	-2.67438
icsd-58745-10-[Fe6Ge6Mg]	-2.66412	-2.61908
icsd-97006-01-[InMg2]	-2.65217	-2.65592
icsd-635208-01-[CoGa3]	-2.57496	-2.57554
icsd-639148-01-[NiHg4]	-2.36099	-2.36021
icsd-108762-01-[Hg4Pt]	-2.36099	-2.36021
icsd-424636-01-[MnGa4]	-2.36099	-2.36021

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.459	7.315	7.315	7.315	90.0	90.0	90.0
DFT	23.64	7.232	7.232	7.232	90.0	90.0	90.0

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

1	2	3	4	5	6
39.2	21.1	21.1	0.0	0.0	0.0
21.1	39.2	21.1	0.0	0.0	0.0
21.1	21.1	39.2	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.812	5.091	5.091	6.098	90.0	90.0	120.0
DFT	22.34	5.081	5.081	5.996	90.0	90.0	120.0

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

1	2	3	4	5	6
39.9	39.0	19.4	0.0	0.0	0.0
39.0	42.6	20.1	0.0	0.0	0.0
19.4	20.1	44.2	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	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.686	3.209	3.209	4.935	90.0	90.0	103.76
DFT	23.942	3.305	3.305	5.063	90.0	90.0	120.0

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

1	2	3	4	5	6
60.3	30.4	34.0	0.0	0.0	0.0
30.4	58.2	32.8	0.0	0.0	-4.3
34.0	32.8	38.7	0.0	0.0	-2.3
0.0	0.0	0.0	5.1	3.9	0.0
0.0	0.0	0.0	3.9	3.2	0.0
0.0	-4.3	-2.3	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.944	7.232	6.145	4.931	99.28	103.77	83.58
DFT	20.955	7.221	7.221	4.019	90.0	90.0	90.0

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

1	2	3	4	5	6
53.3	36.1	47.5	3.9	2.7	-1.1
36.1	58.2	33.7	-3.2	0.9	5.3
47.5	33.7	64.0	1.5	6.0	-5.1
3.9	-3.2	1.5	8.9	2.3	-2.9
2.7	0.9	6.0	2.3	10.0	-0.7
-1.1	5.3	-5.1	-2.9	-0.7	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.315	5.3	5.3	7.495	90.0	90.0	90.0
DFT	25.99	4.694	4.694	9.438	90.0	90.0	90.0

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

1	2	3	4	5	6
73.2	40.0	53.9	0.0	0.0	0.0
40.0	73.2	53.9	0.0	0.0	0.0
53.9	53.9	59.3	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	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.185	3.54	3.54	3.54	90.0	90.0	90.0
DFT	23.552	3.612	3.612	3.612	90.0	90.0	90.0

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

1	2	3	4	5	6
38.9	39.6	39.6	0.0	0.0	0.0
39.6	38.9	39.6	0.0	0.0	0.0
39.6	39.6	38.9	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	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.544	4.417	4.417	4.417	90.0	90.0	90.0
DFT	21.52	4.415	4.415	4.415	90.0	90.0	90.0

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

1	2	3	4	5	6
51.1	41.6	41.6	0.0	0.0	0.0
41.6	51.1	41.6	0.0	0.0	0.0
41.6	41.6	51.1	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	4.3	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.94	4.072	4.072	7.938	90.0	90.0	90.0
DFT	22.125	4.097	4.097	7.909	90.0	90.0	90.0

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

1	2	3	4	5	6
32.4	30.5	22.7	0.0	0.0	0.0
30.5	32.4	22.7	0.0	0.0	0.0
22.7	22.7	59.5	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	22.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.24	5.293	5.293	14.987	90.0	90.0	90.0
DFT	26.071	4.68	4.68	19.048	90.0	90.0	90.0

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

1	2	3	4	5	6
68.8	39.0	50.3	0.0	0.0	0.0
39.0	68.8	50.3	0.0	0.0	0.0
50.3	50.3	50.8	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.781	5.831	5.831	5.831	90.0	90.0	90.0
DFT	23.853	5.757	5.757	5.757	90.0	90.0	90.0

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

1	2	3	4	5	6
-132.3	95.0	95.0	0.0	0.0	0.0
95.0	-132.4	95.0	0.0	0.0	0.0
95.0	95.0	-132.3	0.0	0.0	0.0
0.0	0.0	0.0	-20655.1	0.0	0.0
0.0	0.0	0.0	0.0	-20653.7	0.0
0.0	0.0	0.0	0.0	0.0	-20655.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.35	8.003	8.003	4.114	90.0	90.0	90.0
DFT	23.828	8.372	8.372	3.4	90.0	90.0	90.0

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

1	2	3	4	5	6
52.0	29.3	29.8	0.0	0.0	0.0
29.3	52.0	29.8	0.0	0.0	0.0
29.8	29.8	62.7	0.0	0.0	0.0
0.0	0.0	0.0	18.7	0.0	0.0
0.0	0.0	0.0	0.0	18.7	0.0
0.0	0.0	0.0	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.189	5.73	11.89	5.339	90.0	90.0	77.42
DFT	21.481	6.308	10.835	5.029	90.0	90.0	90.0

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

1	2	3	4	5	6
62.9	42.6	45.7	0.0	0.0	-0.1
42.6	79.2	43.8	0.0	0.0	-4.7
45.7	43.8	77.9	0.0	0.0	0.7
0.0	0.0	0.0	7.0	-1.7	0.0
0.0	0.0	0.0	-1.7	2.2	0.0
-0.1	-4.7	0.7	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.925	3.972	14.537	8.393	90.0	90.0	90.0
DFT	25.228	3.418	15.789	8.414	90.0	90.0	90.0

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

1	2	3	4	5	6
54.8	40.5	40.5	0.0	0.0	0.0
40.5	57.8	42.1	0.0	0.0	0.0
40.5	42.1	57.8	0.0	0.0	0.0
0.0	0.0	0.0	7.8	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.528	4.384	4.384	8.28	90.0	90.0	90.0
DFT	25.739	4.375	4.375	8.068	90.0	90.0	90.0

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

1	2	3	4	5	6
29.7	38.7	25.5	0.0	0.0	0.0
38.7	29.7	25.5	0.0	0.0	0.0
25.5	25.5	76.3	0.0	0.0	0.0
0.0	0.0	0.0	0.8	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	27.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.708	6.82	11.813	5.304	90.0	90.0	90.0
DFT	25.739	6.617	11.404	5.457	90.0	90.0	90.0

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

1	2	3	4	5	6
30.5	30.1	30.7	0.0	0.0	0.0
30.1	30.5	30.7	0.0	0.0	0.0
30.7	30.7	52.4	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	0.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.726	6.785	6.785	10.726	90.0	90.0	120.0
DFT	25.951	6.647	6.647	10.85	90.0	90.0	120.0

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

1	2	3	4	5	6
32.7	29.7	31.6	0.0	0.0	0.0
29.7	32.7	31.6	0.0	0.0	0.0
31.6	31.6	46.8	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	5.8	0.0
0.0	0.0	0.0	0.0	0.0	1.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.689	3.191	13.091	9.776	90.0	90.0	90.0
DFT	22.698	3.137	14.971	8.7	90.0	90.0	90.0

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

1	2	3	4	5	6
46.9	35.6	37.7	0.0	0.0	0.0
35.6	40.1	31.7	0.0	0.0	0.0
37.7	31.7	40.7	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	-0.4	0.0
0.0	0.0	0.0	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.577	8.236	8.236	3.918	90.0	90.0	90.0
DFT	26.356	7.609	7.609	4.553	90.0	90.0	90.0

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

1	2	3	4	5	6
58.9	36.5	42.8	0.0	0.0	8.0
36.5	58.9	42.8	0.0	0.0	-8.0
42.8	42.8	45.3	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
8.0	-8.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.925	5.799	5.799	9.033	90.0	90.0	120.0
DFT	22.001	5.78	5.78	9.125	90.0	90.0	120.0

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

1	2	3	4	5	6
81.1	70.3	60.8	0.0	0.0	0.0
70.3	81.1	60.8	0.0	0.0	0.0
60.8	60.8	61.1	0.0	0.0	0.0
0.0	0.0	0.0	4.8	0.0	0.0
0.0	0.0	0.0	0.0	4.8	0.0
0.0	0.0	0.0	0.0	0.0	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.393	5.621	5.621	8.681	90.0	90.0	120.0
DFT	25.287	5.65	5.65	8.232	90.0	90.0	120.0

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

1	2	3	4	5	6
64.5	46.2	38.4	0.0	0.0	0.0
46.2	64.5	38.4	0.0	0.0	0.0
38.4	38.4	64.0	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	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.315	7.495	7.495	7.495	90.0	90.0	90.0
DFT	25.818	7.448	7.448	7.448	90.0	90.0	90.0

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

1	2	3	4	5	6
59.3	53.9	53.9	0.0	0.0	0.0
53.9	59.3	53.9	0.0	0.0	0.0
53.9	53.9	59.3	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	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.505	5.129	5.129	6.716	90.0	90.0	120.0
DFT	25.002	5.227	5.227	6.339	90.0	90.0	120.0

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

1	2	3	4	5	6
60.9	41.2	32.2	0.0	0.0	0.0
41.2	60.9	32.2	0.0	0.0	0.0
32.2	32.2	37.5	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.763	4.748	4.748	4.748	90.0	90.0	90.0
DFT	25.997	4.702	4.702	4.702	90.0	90.0	90.0

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

1	2	3	4	5	6
34.6	31.4	31.4	0.0	0.0	0.0
31.4	34.6	31.4	0.0	0.0	0.0
31.4	31.4	34.6	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.601	3.311	3.311	9.277	90.0	90.0	104.6
DFT	24.043	3.339	3.339	9.961	90.0	90.0	120.0

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

1	2	3	4	5	6
54.8	38.3	40.9	0.0	0.0	0.2
38.3	54.7	41.0	0.0	0.0	-0.5
40.9	41.0	49.6	0.0	0.0	0.2
0.0	0.0	0.0	12.8	2.8	0.0
0.0	0.0	0.0	2.8	11.4	0.0
0.2	-0.5	0.2	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.741	4.6	4.6	7.843	90.0	90.0	90.0
DFT	21.518	4.325	4.325	9.204	90.0	90.0	90.0

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

1	2	3	4	5	6
61.1	38.4	35.6	0.0	0.0	0.0
38.4	61.1	35.6	0.0	0.0	0.0
35.6	35.6	34.6	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
0.0	0.0	0.0	0.0	0.0	-7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.728	8.13	8.13	3.892	90.0	90.0	90.0
DFT	24.575	7.771	7.771	4.07	90.0	90.0	90.0

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

1	2	3	4	5	6
34.9	51.8	36.7	0.0	0.0	0.0
51.8	35.0	36.7	0.0	0.0	0.0
36.7	36.7	45.9	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	10.8	0.0
0.0	0.0	0.0	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.393	6.339	6.407	9.379	90.0	90.0	120.35
DFT	28.084	6.511	6.511	9.178	90.0	90.0	120.0

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

1	2	3	4	5	6
33.2	25.3	25.5	0.0	0.0	-2.7
25.3	36.6	25.9	0.0	0.0	-0.3
25.5	25.9	31.1	0.0	0.0	-0.4
0.0	0.0	0.0	16.8	-0.4	0.0
0.0	0.0	0.0	-0.4	16.4	0.0
-2.7	-0.3	-0.4	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.9	5.247	5.247	8.633	90.0	90.0	119.87
DFT	22.378	5.384	5.384	8.023	90.0	90.0	120.0

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

1	2	3	4	5	6
45.4	-22824.3	29.6	-0.6	-1.6	-1.0
-22824.3	-49400.1	-2722.9	1154.6	-1993.4	-1627.2
29.6	-2722.9	47.2	0.7	-1.3	-0.5
-0.6	1154.6	0.7	4614.2	-6297.2	-0.7
-1.6	-1993.4	-1.3	-6297.2	7975.6	-0.3
-1.0	-1627.2	-0.5	-0.7	-0.3	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.67	7.336	7.336	7.336	90.0	90.0	90.0
DFT	24.062	7.275	7.275	7.275	90.0	90.0	90.0

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

1	2	3	4	5	6
36.8	41.8	41.8	0.0	0.0	0.0
41.8	36.8	41.8	0.0	0.0	0.0
41.8	41.8	36.8	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	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.592	6.212	6.212	10.336	90.0	90.0	120.0
DFT	21.521	6.262	6.262	10.139	90.0	90.0	120.0

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

1	2	3	4	5	6
51.7	45.6	39.5	0.0	0.0	0.0
45.6	51.7	39.5	0.0	0.0	0.0
39.5	39.5	55.4	0.0	0.0	0.0
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.795	4.8	4.8	15.666	90.0	90.0	75.06
DFT	21.536	4.307	4.307	18.579	90.0	90.0	90.0

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

1	2	3	4	5	6
56.0	49.3	40.9	0.0	0.0	-2.1
49.3	59.7	41.6	0.0	0.0	-4.8
40.9	41.6	52.3	0.0	0.0	-1.3
0.0	0.0	0.0	-0.9	13.3	0.0
0.0	0.0	0.0	13.3	6.1	0.0
-2.1	-4.8	-1.3	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.525	3.988	3.988	3.085	90.0	90.0	90.0
DFT	23.49	3.706	3.706	3.421	90.0	90.0	90.0

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

1	2	3	4	5	6
32.7	24.5	48.0	0.0	0.0	0.0
24.5	32.7	48.0	0.0	0.0	0.0
48.0	48.0	121.8	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.42	6.887	6.887	6.887	90.0	90.0	90.0
DFT	21.677	7.026	7.026	7.026	90.0	90.0	90.0

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

1	2	3	4	5	6
22.3	36.8	36.8	0.0	0.0	0.0
36.8	22.3	36.8	0.0	0.0	0.0
36.8	36.8	22.3	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	7.2