gtinv-269 (Ca-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	Ca
0.3333	-0.53	icsd-161133-01-[Fe2Si(HT)]
0.3333	-0.53	icsd-105948-10-[InNi2]
0.5	-0.5062	icsd-42428-01-[Fe3Pt]
0.5	-0.5062	icsd-108707-01-[HgMn]
0.5	-0.5062	icsd-633467-01-[FeSe(tP2)]
0.5	-0.5062	icsd-59508-01-[AuCu]
0.5	-0.5062	icsd-106325-01-[BiIn]
0.5	-0.5062	icsd-262070-01-[AlLi(hP8)]
0.75	-0.3219	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.3219	icsd-609153-01-[AlPt3]
0.75	-0.3219	icsd-69199-01-[U3Si]
0.75	-0.3219	icsd-99787-10-[Fe3Pt]
0.75	-0.3219	icsd-648572-01-[CuInPt2]
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-69199-01-[U3Si]	-3.04121	-3.04106
icsd-609153-01-[AlPt3]	-3.04121	-3.04106
icsd-181127-10-[Auricupride-AuCu3]	-3.04121	-3.04156
icsd-99787-10-[Fe3Pt]	-3.04121	-3.04156
icsd-648572-01-[CuInPt2]	-3.04121	-3.04156
icsd-649037-01-[Ni3Ti]	-3.01755	-3.02183
icsd-643301-01-[Au3Cd]	-3.01652	-3.01317
icsd-640726-10-[CuSmP2]	-3.01651	-3.01317
icsd-416747-01-[Al3Zr]	-3.01651	-3.01317
icsd-104506-01-[Ni3Sn]	-2.9982	-2.99842
icsd-260285-01-[UCl3]	-2.9982	-2.9985
icsd-420250-01-[LiPd2Tl]	-2.99528	-2.99524
icsd-105191-01-[Al3Ti]	-2.99528	-2.99524
icsd-155842-10-[Co5Fe11]	-2.98868	-2.98634
icsd-105521-10-[Al5W]	-2.98274	-2.98283
icsd-103995-01-[Ga3Ti2]	-2.96698	-2.96731
icsd-107998-10-[MoNi4]	-2.96348	-2.96395
icsd-42428-01-[Fe3Pt]	-2.95732	-2.95845
icsd-106325-01-[BiIn]	-2.95732	-2.95778
icsd-108707-01-[HgMn]	-2.95731	-2.95783
icsd-59508-01-[AuCu]	-2.95731	-2.95783
icsd-633467-01-[FeSe(tP2)]	-2.95731	-2.95783
icsd-650527-01-[CsCl]	-2.95001	-2.94821
icsd-102712-01-[CoU]	-2.95001	-2.94822
icsd-59586-01-[Pd5Th3]	-2.93828	-2.93782
icsd-635642-01-[Hg5Mn2]	-2.93337	-2.93082
icsd-105948-01-[InNi2]	-2.92913	-2.92938
icsd-161133-10-[Fe2Si(HT)]	-2.92913	-2.92938
icsd-150584-10-[Fe13Ge3]	-2.92345	-2.92536
icsd-639879-10-[In5In4]	-2.91493	-2.9151
icsd-16504-01-[CrSi2]	-2.91438	-2.91438
icsd-629380-10-[Al3Os2]	-2.91001	-2.90999
icsd-97006-10-[InMg2]	-2.90892	-2.90778
icsd-188260-10-[Heusler-AlCu2Mn]	-2.9044	-2.9049
icsd-189695-01-[CuHg2Ti]	-2.9044	-2.9049
icsd-42773-10-[IrGe4]	-2.90244	-2.90291
icsd-409859-10-[La2Sb]	-2.89874	-2.89833
icsd-105726-01-[Pd5Ti3]	-2.89851	-2.89875
icsd-58745-01-[Fe6Ge6Mg]	-2.89023	-2.88845
icsd-58471-01-[CuZr2]	-2.88839	-2.8884
icsd-58607-10-[Au2Ti]	-2.88835	-2.8883
icsd-652553-10-[AlCr2-MoSi2]	-2.88834	-2.88834
icsd-246555-10-[Co2Nd]	-2.88517	-2.88829
icsd-16606-01-[Nb3Te4]	-2.8822	-2.88412
icsd-625334-01-[Laves(2H)-MgZn2]	-2.87661	-2.87659
icsd-659829-01-[Al2Li3]	-2.87308	-2.87287
icsd-611176-01-[Fe2P]	-2.86998	-2.87011
icsd-648748-10-[Pd4Se]	-2.86971	-2.86882
icsd-639037-01-[HgIn]	-2.86846	-2.86827
icsd-659806-01-[GeTe(subcell)]	-2.86846	-2.86827
icsd-52294-01-[GeTe(supercell)]	-2.86846	-2.86827
icsd-618295-01-[MoC1-x]	-2.86824	-2.86809
icsd-611618-01-[TiAs]	-2.86792	-2.86821
icsd-618702-01-[ScTe]	-2.86792	-2.86821
icsd-168897-01-[LaI]	-2.86749	-2.86743
icsd-626692-01-[Nickeline-NiAs]	-2.86745	-2.86743
icsd-610464-10-[PbClF/Cu2Sb]	-2.86174	-2.86151
icsd-639879-01-[In5In4]	-2.85351	-2.85328
icsd-105636-01-[PbU]	-2.84927	-2.84932
icsd-611457-01-[NbAs]	-2.84927	-2.84932
icsd-69557-10-[CdI2(hP9)]	-2.84608	-2.84572
icsd-5258-01-[FeSi2]	-2.84461	-2.84493
icsd-644708-01-[WC]	-2.84261	-2.84257
icsd-659856-01-[LiPt]	-2.84259	-2.84259
icsd-185626-10-[Al3Ni2]	-2.83286	-2.8336
icsd-167735-10-[Ru2B3]	-2.83019	-2.83014
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.82185	-2.82171
icsd-639227-01-[Si2U3]	-2.81591	-2.81631
icsd-635060-01-[Fersilicite-FeSi]	-2.81136	-2.81143
icsd-105948-10-[InNi2]	-2.80211	-2.80212
icsd-161133-01-[Fe2Si(HT)]	-2.80211	-2.80212
icsd-239-10-[Cu3Se2]	-2.80038	-2.80042
icsd-639227-10-[Si2U3]	-2.79201	-2.79192
icsd-611176-10-[Fe2P]	-2.78037	-2.7825
icsd-55492-01-[BaPt]	-2.77572	-2.77825
icsd-30446-01-[Fe2B]	-2.7734	-2.77397
icsd-106786-10-[Hg2Pt]	-2.77289	-2.77196
icsd-103995-10-[Ga3Ti2]	-2.76724	-2.76745
icsd-638227-01-[Fluorite-CaF2]	-2.76404	-2.76335
icsd-248490-01-[Pt2Si]	-2.76404	-2.76334
icsd-169457-01-[ZrH2]	-2.76397	-2.76335
icsd-629380-01-[Al3Os2]	-2.75826	-2.75828
icsd-629406-10-[Cu4Ti3]	-2.75663	-2.75665
icsd-59586-10-[Pd5Th3]	-2.74886	-2.74869
icsd-100654-01-[BiSe]	-2.74837	-2.74866
icsd-638227-10-[Fluorite-CaF2]	-2.73477	-2.73715
icsd-248490-10-[Pt2Si]	-2.73477	-2.73559
icsd-169457-10-[ZrH2]	-2.73475	-2.7356
icsd-239-01-[Cu3Se2]	-2.73048	-2.72974
icsd-185626-01-[Al3Ni2]	-2.72671	-2.72632
icsd-610464-01-[PbClF/Cu2Sb]	-2.72609	-2.7262
icsd-635208-10-[CoGa3]	-2.72565	-2.72609
icsd-16606-10-[Nb3Te4]	-2.71503	-2.7133
icsd-105726-10-[Pd5Ti3]	-2.70859	-2.70887
icsd-30446-10-[Fe2B]	-2.68787	-2.68813
icsd-639148-10-[NiHg4]	-2.67713	-2.67716
icsd-108762-10-[Hg4Pt]	-2.67713	-2.67716
icsd-424636-10-[MnGa4]	-2.67713	-2.67716
icsd-73839-10-[Ni3S2]	-2.6771	-2.67699
icsd-655706-10-[Cu2Te(HT)]	-2.67299	-2.67311
icsd-409859-01-[La2Sb]	-2.66665	-2.66645
icsd-240119-01-[AlLi]	-2.66318	-2.6632
icsd-103775-01-[NaTl]	-2.66317	-2.66331
icsd-262070-01-[AlLi(hP8)]	-2.65418	-2.65409
icsd-629406-01-[Cu4Ti3]	-2.63459	-2.63467
icsd-58607-01-[Au2Ti]	-2.62871	-2.62906
icsd-155842-01-[Co5Fe11]	-2.62869	-2.62929
icsd-58471-10-[CuZr2]	-2.62866	-2.62905
icsd-652553-01-[AlCr2-MoSi2]	-2.62861	-2.62884
icsd-106786-01-[Hg2Pt]	-2.61011	-2.61065
icsd-73839-01-[Ni3S2]	-2.60431	-2.60417
icsd-161109-01-[CoSn]	-2.58876	-2.58856
icsd-16504-10-[CrSi2]	-2.58592	-2.58609
icsd-659829-10-[Al2Li3]	-2.56731	-2.5673
icsd-181788-01-[NaCl]	-2.56608	-2.56562
icsd-42472-01-[CoO]	-2.56608	-2.56553
icsd-260285-10-[UCl3]	-2.55332	-2.5533
icsd-104506-10-[Ni3Sn]	-2.55331	-2.55329
icsd-648572-10-[CuInPt2]	-2.55031	-2.54995
icsd-99787-01-[Fe3Pt]	-2.55031	-2.54995
icsd-609153-10-[AlPt3]	-2.55031	-2.54995
icsd-181127-01-[Auricupride-AuCu3]	-2.55031	-2.54995
icsd-69199-10-[U3Si]	-2.5503	-2.54995
icsd-649037-10-[Ni3Ti]	-2.55012	-2.55192
icsd-69557-01-[CdI2(hP9)]	-2.53723	-2.53722
icsd-5258-10-[FeSi2]	-2.52686	-2.52721
icsd-416747-10-[Al3Zr]	-2.49133	-2.49015
icsd-640726-01-[CuSmP2]	-2.49133	-2.49015
icsd-643301-10-[Au3Cd]	-2.49133	-2.49015
icsd-635642-10-[Hg5Mn2]	-2.46587	-2.46114
icsd-420250-10-[LiPd2Tl]	-2.44961	-2.44961
icsd-105191-10-[Al3Ti]	-2.44961	-2.44961
icsd-189695-10-[CuHg2Ti]	-2.41648	-2.4162
icsd-188260-01-[Heusler-AlCu2Mn]	-2.41648	-2.4162
icsd-635208-01-[CoGa3]	-2.39788	-2.39626
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.34129	-2.34143
icsd-42773-01-[IrGe4]	-2.32505	-2.32494
icsd-648748-01-[Pd4Se]	-2.31116	-2.31074
icsd-655706-01-[Cu2Te(HT)]	-2.30683	-2.30687
icsd-107998-01-[MoNi4]	-2.3057	-2.30578
icsd-150584-01-[Fe13Ge3]	-2.27728	-2.27768
icsd-167735-01-[Ru2B3]	-2.27417	-2.27432
icsd-105521-01-[Al5W]	-2.21634	-2.21638
icsd-625334-10-[Laves(2H)-MgZn2]	-2.20827	-2.20824
icsd-246555-01-[Co2Nd]	-2.16822	-2.16799
icsd-424636-01-[MnGa4]	-2.14172	-2.1417
icsd-108762-01-[Hg4Pt]	-2.14172	-2.1417
icsd-639148-01-[NiHg4]	-2.14172	-2.1417
icsd-97006-01-[InMg2]	-2.13744	-2.13772
icsd-58745-10-[Fe6Ge6Mg]	-1.85574	-1.85735

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.793	3.949	3.949	3.949	90.0	90.0	90.0
DFT	30.865	3.952	3.952	3.952	90.0	90.0	90.0

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

1	2	3	4	5	6
48.1	40.0	40.0	0.0	0.0	0.0
40.0	48.1	40.0	0.0	0.0	0.0
40.0	40.0	48.1	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.664	5.473	5.473	7.325	90.0	90.0	120.0
DFT	31.669	5.489	5.489	7.283	90.0	90.0	120.0

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

1	2	3	4	5	6
55.7	18.6	14.8	0.0	0.0	0.0
18.6	55.7	14.8	0.0	0.0	0.0
14.8	14.8	63.9	0.0	0.0	0.0
0.0	0.0	0.0	27.9	0.0	0.0
0.0	0.0	0.0	0.0	27.9	0.0
0.0	0.0	0.0	0.0	0.0	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.255	3.822	3.822	5.101	90.0	90.0	120.0
DFT	32.242	3.819	3.819	5.106	90.0	90.0	120.0

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

1	2	3	4	5	6
47.5	31.8	25.2	0.0	0.0	0.0
31.8	47.5	25.2	0.0	0.0	0.0
25.2	25.2	87.7	0.0	0.0	0.0
0.0	0.0	0.0	19.3	0.0	0.0
0.0	0.0	0.0	0.0	19.3	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.245	9.441	9.441	4.178	90.0	90.0	90.0
DFT	35.687	8.204	8.204	5.302	90.0	90.0	90.0

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

1	2	3	4	5	6
29.5	13.6	25.6	0.0	0.0	6.9
13.6	29.5	25.6	0.0	0.0	-6.9
25.6	25.6	37.8	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
6.9	-6.9	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.8	4.915	4.915	10.199	90.0	90.0	90.0
DFT	30.792	4.892	4.892	10.294	90.0	90.0	90.0

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

1	2	3	4	5	6
43.1	31.4	30.6	0.0	0.0	0.0
31.4	43.1	30.6	0.0	0.0	0.0
30.6	30.6	42.4	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	17.4	0.0
0.0	0.0	0.0	0.0	0.0	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.793	3.949	3.949	3.949	90.0	90.0	90.0
DFT	30.865	3.952	3.952	3.952	90.0	90.0	90.0

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

1	2	3	4	5	6
48.1	40.0	40.0	0.0	0.0	0.0
40.0	48.1	40.0	0.0	0.0	0.0
40.0	40.0	48.1	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.757	5.079	5.079	5.079	90.0	90.0	90.0
DFT	32.831	5.083	5.083	5.083	90.0	90.0	90.0

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

1	2	3	4	5	6
58.6	16.5	16.5	0.0	0.0	0.0
16.5	58.6	16.5	0.0	0.0	0.0
16.5	16.5	58.6	0.0	0.0	0.0
0.0	0.0	0.0	32.3	0.0	0.0
0.0	0.0	0.0	0.0	32.3	0.0
0.0	0.0	0.0	0.0	0.0	32.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.56	5.003	5.003	8.286	90.0	90.0	90.0
DFT	34.756	5.005	5.005	8.323	90.0	90.0	90.0

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

1	2	3	4	5	6
43.8	17.4	29.1	0.0	0.0	0.0
17.4	43.8	29.1	0.0	0.0	0.0
29.1	29.1	69.8	0.0	0.0	0.0
0.0	0.0	0.0	17.8	0.0	0.0
0.0	0.0	0.0	0.0	17.8	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.77	4.913	4.913	20.397	90.0	90.0	90.0
DFT	30.546	4.932	4.932	20.091	90.0	90.0	90.0

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

1	2	3	4	5	6
49.9	33.4	32.5	0.0	0.0	0.0
33.4	49.9	32.5	0.0	0.0	0.0
32.5	32.5	60.6	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	26.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.309	6.37	6.37	6.37	90.0	90.0	90.0
DFT	32.188	6.362	6.362	6.362	90.0	90.0	90.0

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

1	2	3	4	5	6
35.2	31.6	31.6	0.0	0.0	0.0
31.6	35.2	31.6	0.0	0.0	0.0
31.6	31.6	35.2	0.0	0.0	0.0
0.0	0.0	0.0	-146856.5	0.0	0.0
0.0	0.0	0.0	0.0	-146856.5	0.0
0.0	0.0	0.0	0.0	0.0	-146856.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.356	8.43	8.43	4.694	90.0	90.0	90.0
DFT	33.364	8.454	8.454	4.668	90.0	90.0	90.0

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

1	2	3	4	5	6
64.2	28.9	31.3	0.0	0.0	0.0
28.9	64.2	31.3	0.0	0.0	0.0
31.3	31.3	38.3	0.0	0.0	0.0
0.0	0.0	0.0	17.9	0.0	0.0
0.0	0.0	0.0	0.0	17.9	0.0
0.0	0.0	0.0	0.0	0.0	21.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.719	7.298	7.298	5.674	90.0	90.0	120.0
DFT	32.772	7.267	7.267	5.732	90.0	90.0	120.0

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

1	2	3	4	5	6
44.4	22.2	22.7	0.0	-11630.0	0.0
22.2	44.4	22.7	0.0	-11630.0	0.0
22.7	22.7	57.7	0.0	935.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
-11630.0	-11630.0	935.0	0.0	17.7	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.684	3.701	17.117	9.049	95.75	90.0	90.0
DFT	32.109	3.79	17.186	8.874	90.0	90.0	90.0

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

1	2	3	4	5	6
45.8	21.1	27.0	-1.4	0.0	0.0
21.1	64.8	29.2	-1.3	0.0	0.0
27.0	29.2	57.2	-2.6	0.0	0.0
-1.4	-1.3	-2.6	8.3	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.1
0.0	0.0	0.0	0.0	0.1	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.418	4.841	4.841	8.556	90.0	90.0	90.0
DFT	33.311	4.846	4.846	8.512	90.0	90.0	90.0

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

1	2	3	4	5	6
32.4	29.3	20.1	0.0	0.0	0.0
29.3	32.4	20.1	0.0	0.0	0.0
20.1	20.1	30.6	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	-6.4	0.0
0.0	0.0	0.0	0.0	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.023	7.007	7.007	5.838	90.0	90.0	120.0
DFT	30.834	6.938	6.938	5.917	90.0	90.0	120.0

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

1	2	3	4	5	6
42.2	22.2	26.0	0.0	0.0	0.0
22.2	42.2	26.0	0.0	0.0	0.0
26.0	26.0	62.1	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	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.686	7.025	7.025	11.489	90.0	90.0	120.0
DFT	30.634	7.006	7.006	11.532	90.0	90.0	120.0

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

1	2	3	4	5	6
56.6	27.8	23.6	0.0	0.0	0.0
27.8	56.6	23.6	0.0	0.0	0.0
23.6	23.6	59.1	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.586	8.38	8.38	4.97	90.0	90.0	120.0
DFT	33.882	8.483	8.483	4.893	90.0	90.0	120.0

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

1	2	3	4	5	6
59.8	30.6	28.5	0.0	0.0	0.0
30.6	59.8	28.5	0.0	0.0	0.0
28.5	28.5	62.6	0.0	0.0	0.0
0.0	0.0	0.0	25.5	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.215	8.013	8.013	4.862	90.0	90.0	90.0
DFT	31.192	7.973	7.973	4.907	90.0	90.0	90.0

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

1	2	3	4	5	6
48.6	36.1	33.8	0.0	0.0	-5.8
36.1	48.6	33.8	0.0	0.0	5.8
33.8	33.8	34.3	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
-5.8	5.8	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.581	7.002	7.002	10.471	93.51	86.49	125.88
DFT	35.905	6.845	6.845	10.619	90.0	90.0	120.0

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

1	2	3	4	5	6
44.9	26.4	22.2	1.5	-0.3	1.5
26.4	49.6	18.9	-1.7	0.8	1.8
22.2	18.9	49.7	2.5	-4.9	-2.4
1.5	-1.7	2.5	8.0	0.9	0.0
-0.3	0.8	-4.9	0.9	6.7	2.0
1.5	1.8	-2.4	0.0	2.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.224	6.04	6.04	8.895	90.0	90.0	120.0
DFT	31.251	6.033	6.033	8.924	90.0	90.0	120.0

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

1	2	3	4	5	6
47.2	41.2	25.2	0.0	0.0	0.0
41.2	47.2	25.2	0.0	0.0	0.0
25.2	25.2	53.6	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	-9.2	0.0
0.0	0.0	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.961	7.997	7.997	7.997	90.0	90.0	90.0
DFT	31.706	7.975	7.975	7.975	90.0	90.0	90.0

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

1	2	3	4	5	6
19.2	49.9	49.9	0.0	0.0	0.0
49.9	19.2	49.9	0.0	0.0	0.0
49.9	49.9	19.2	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	5.6	0.0
0.0	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.464	5.639	5.639	6.854	90.0	90.0	120.0
DFT	31.403	5.652	5.652	6.811	90.0	90.0	120.0

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

1	2	3	4	5	6
46.4	37.3	19.3	0.0	0.0	0.0
37.3	46.4	19.3	0.0	0.0	0.0
19.3	19.3	55.4	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	0.8	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.485	4.959	4.959	4.959	90.0	90.0	90.0
DFT	30.436	4.956	4.956	4.956	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	35.3	35.3	0.0	0.0	0.0
35.3	59.6	35.3	0.0	0.0	0.0
35.3	35.3	59.6	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.52	3.857	3.857	10.098	90.0	90.0	120.0
DFT	32.387	3.858	3.858	10.05	90.0	90.0	120.0

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

1	2	3	4	5	6
41.1	23.7	15.0	0.0	0.0	0.0
23.7	41.1	15.0	0.0	0.0	0.0
15.0	15.0	75.3	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.957	5.183	5.183	10.113	90.0	90.0	90.0
DFT	33.687	5.163	5.163	10.108	90.0	90.0	90.0

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

1	2	3	4	5	6
19.2	24.3	16.1	0.0	0.0	0.0
24.3	19.2	16.1	0.0	0.0	0.0
16.1	16.1	38.8	0.0	0.0	0.0
0.0	0.0	0.0	19.8	0.0	0.0
0.0	0.0	0.0	0.0	19.8	0.0
0.0	0.0	0.0	0.0	0.0	27.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.507	8.397	8.397	4.61	90.0	90.0	90.0
DFT	32.708	8.343	8.343	4.699	90.0	90.0	90.0

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

1	2	3	4	5	6
12.7	57.0	-951.2	0.0	0.0	0.0
57.0	16.8	-945.9	0.0	0.0	0.0
-951.2	-945.9	32238.5	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	19.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.316	6.587	6.587	10.64	90.0	90.0	120.0
DFT	33.298	6.58	6.58	10.657	90.0	90.0	120.0

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

1	2	3	4	5	6
-93214.9	16.9	-27710.1	0.0	0.0	-0.1
16.9	93265.5	27774.5	0.0	0.0	0.0
-27710.1	27774.5	58.7	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
-0.1	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.182	6.066	6.066	9.373	90.0	90.0	120.0
DFT	32.99	6.023	6.023	9.452	90.0	90.0	120.0

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

1	2	3	4	5	6
40.9	21.7	19.6	0.0	0.0	0.0
21.7	40.9	19.6	0.0	0.0	0.0
19.6	19.6	56.4	0.0	0.0	0.0
0.0	0.0	0.0	-79.6	0.0	0.0
0.0	0.0	0.0	0.0	-79.6	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.928	8.077	8.077	8.077	90.0	90.0	90.0
DFT	32.888	8.073	8.073	8.073	90.0	90.0	90.0

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

1	2	3	4	5	6
21.4	38.2	38.2	0.0	0.0	0.0
38.2	21.4	38.2	0.0	0.0	0.0
38.2	38.2	21.4	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	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.718	7.238	7.238	11.538	90.0	90.0	120.0
DFT	32.764	7.213	7.213	11.635	90.0	90.0	120.0

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

1	2	3	4	5	6
60.4	16.4	14.1	0.0	0.0	0.0
16.4	60.4	14.1	0.0	0.0	0.0
14.1	14.1	60.6	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.544	5.138	5.138	20.33	90.0	90.0	90.0
DFT	33.471	5.166	5.166	20.068	90.0	90.0	90.0

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

1	2	3	4	5	6
35.5	14.1	14.9	0.0	0.0	0.0
14.1	35.5	14.9	0.0	0.0	0.0
14.9	14.9	30.3	0.0	0.0	0.0
0.0	0.0	0.0	20.1	0.0	0.0
0.0	0.0	0.0	0.0	20.1	0.0
0.0	0.0	0.0	0.0	0.0	25.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.294	3.623	3.623	4.617	90.0	90.0	90.0
DFT	30.319	3.617	3.617	4.635	90.0	90.0	90.0

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

1	2	3	4	5	6
71.0	-0.4	24.6	0.0	0.0	0.0
-0.4	71.0	24.6	0.0	0.0	0.0
24.6	24.6	51.5	0.0	0.0	0.0
0.0	0.0	0.0	18.4	0.0	0.0
0.0	0.0	0.0	0.0	18.4	0.0
0.0	0.0	0.0	0.0	0.0	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.033	8.166	8.166	8.166	90.0	90.0	90.0
DFT	34.096	8.171	8.171	8.171	90.0	90.0	90.0

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

1	2	3	4	5	6
14.0	18.5	18.5	0.0	0.0	0.0
18.5	14.0	18.5	0.0	0.0	0.0
18.5	18.5	14.0	0.0	0.0	0.0
0.0	0.0	0.0	17.9	0.0	0.0
0.0	0.0	0.0	0.0	17.9	0.0
0.0	0.0	0.0	0.0	0.0	17.9