pair-51 (Zn-Ga-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	Zn
0.6	-0.0381	icsd-239-10-[Cu3Se2]
0.8889	-0.0149	icsd-97006-10-[InMg2]
1.0	0.0	Ga

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]	-2.44438	-2.44341
icsd-58745-01-[Fe6Ge6Mg]	-2.4432	-2.42903
icsd-105521-10-[Al5W]	-2.34864	-2.34706
icsd-150584-10-[Fe13Ge3]	-2.30588	-2.29524
icsd-107998-10-[MoNi4]	-2.30279	-2.30221
icsd-42773-10-[IrGe4]	-2.2864	-2.27111
icsd-648748-10-[Pd4Se]	-2.27757	-2.282
icsd-167735-10-[Ru2B3]	-2.27251	-2.27059
icsd-181127-10-[Auricupride-AuCu3]	-2.22159	-2.22041
icsd-99787-10-[Fe3Pt]	-2.22159	-2.22041
icsd-648572-01-[CuInPt2]	-2.22159	-2.22041
icsd-69199-01-[U3Si]	-2.22158	-2.21974
icsd-609153-01-[AlPt3]	-2.22157	-2.21989
icsd-643301-01-[Au3Cd]	-2.2191	-2.22006
icsd-416747-01-[Al3Zr]	-2.21908	-2.22006
icsd-640726-10-[CuSmP2]	-2.21908	-2.22006
icsd-105191-01-[Al3Ti]	-2.21894	-2.21979
icsd-420250-01-[LiPd2Tl]	-2.21894	-2.21979
icsd-649037-01-[Ni3Ti]	-2.21206	-2.21109
icsd-104506-01-[Ni3Sn]	-2.20696	-2.2039
icsd-260285-01-[UCl3]	-2.20545	-2.2037
icsd-189695-01-[CuHg2Ti]	-2.18263	-2.18979
icsd-188260-10-[Heusler-AlCu2Mn]	-2.18263	-2.18979
icsd-639148-10-[NiHg4]	-2.16095	-2.162
icsd-108762-10-[Hg4Pt]	-2.16095	-2.162
icsd-424636-10-[MnGa4]	-2.16095	-2.162
icsd-635642-01-[Hg5Mn2]	-2.15829	-2.14669
icsd-155842-10-[Co5Fe11]	-2.11914	-2.11953
icsd-169457-10-[ZrH2]	-2.11229	-2.11186
icsd-248490-10-[Pt2Si]	-2.11229	-2.11198
icsd-638227-10-[Fluorite-CaF2]	-2.11229	-2.11212
icsd-611176-01-[Fe2P]	-2.10187	-2.07412
icsd-30446-01-[Fe2B]	-2.0997	-2.0992
icsd-5258-01-[FeSi2]	-2.09314	-2.09313
icsd-69557-10-[CdI2(hP9)]	-2.09282	-2.09383
icsd-58471-01-[CuZr2]	-2.09158	-2.09096
icsd-652553-10-[AlCr2-MoSi2]	-2.09157	-2.09095
icsd-58607-10-[Au2Ti]	-2.09156	-2.09094
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.08433	-2.08439
icsd-635208-10-[CoGa3]	-2.08372	-2.11222
icsd-16504-01-[CrSi2]	-2.07956	-2.07943
icsd-610464-10-[PbClF/Cu2Sb]	-2.07641	-2.07252
icsd-409859-10-[La2Sb]	-2.06182	-2.06224
icsd-105948-01-[InNi2]	-2.05593	-2.05416
icsd-161133-10-[Fe2Si(HT)]	-2.05593	-2.05416
icsd-106786-10-[Hg2Pt]	-2.03047	-2.0265
icsd-105726-01-[Pd5Ti3]	-2.02548	-2.025
icsd-59586-01-[Pd5Th3]	-2.00832	-2.00775
icsd-655706-10-[Cu2Te(HT)]	-2.00216	-2.00245
icsd-629380-10-[Al3Os2]	-1.98396	-1.98446
icsd-103995-01-[Ga3Ti2]	-1.98151	-1.98118
icsd-246555-10-[Co2Nd]	-1.98143	-1.98039
icsd-625334-01-[Laves(2H)-MgZn2]	-1.97774	-1.97697
icsd-185626-10-[Al3Ni2]	-1.94848	-1.95558
icsd-639227-10-[Si2U3]	-1.94832	-1.94658
icsd-629406-10-[Cu4Ti3]	-1.94802	-1.94717
icsd-239-10-[Cu3Se2]	-1.94265	-1.94282
icsd-659829-01-[Al2Li3]	-1.93539	-1.93977
icsd-73839-10-[Ni3S2]	-1.90949	-1.89305
icsd-16606-01-[Nb3Te4]	-1.90913	-1.89992
icsd-639879-10-[In5In4]	-1.87071	-1.87197
icsd-100654-01-[BiSe]	-1.82909	-1.83008
icsd-659806-01-[GeTe(subcell)]	-1.8274	-1.82728
icsd-639037-01-[HgIn]	-1.82739	-1.82728
icsd-52294-01-[GeTe(supercell)]	-1.82721	-1.82727
icsd-611457-01-[NbAs]	-1.82524	-1.8243
icsd-105636-01-[PbU]	-1.82524	-1.8243
icsd-106325-01-[BiIn]	-1.82403	-1.82451
icsd-42428-01-[Fe3Pt]	-1.82398	-1.82444
icsd-108707-01-[HgMn]	-1.8239	-1.82449
icsd-59508-01-[AuCu]	-1.82389	-1.82449
icsd-633467-01-[FeSe(tP2)]	-1.82389	-1.82449
icsd-611618-01-[TiAs]	-1.81935	-1.81825
icsd-618702-01-[ScTe]	-1.81926	-1.81827
icsd-102712-01-[CoU]	-1.81899	-1.81148
icsd-626692-01-[Nickeline-NiAs]	-1.81321	-1.81146
icsd-168897-01-[LaI]	-1.81297	-1.81148
icsd-644708-01-[WC]	-1.80559	-1.80403
icsd-659856-01-[LiPt]	-1.80529	-1.80405
icsd-635060-01-[Fersilicite-FeSi]	-1.79635	-1.78986
icsd-650527-01-[CsCl]	-1.78435	-1.78204
icsd-618295-01-[MoC1-x]	-1.77893	-1.77843
icsd-240119-01-[AlLi]	-1.77692	-1.77543
icsd-103775-01-[NaTl]	-1.77692	-1.77473
icsd-161109-01-[CoSn]	-1.759	-1.76214
icsd-55492-01-[BaPt]	-1.74657	-1.74895
icsd-262070-01-[AlLi(hP8)]	-1.73266	-1.73423
icsd-629406-01-[Cu4Ti3]	-1.72788	-1.72686
icsd-181788-01-[NaCl]	-1.7132	-1.71318
icsd-42472-01-[CoO]	-1.71317	-1.71348
icsd-16606-10-[Nb3Te4]	-1.70183	-1.69711
icsd-639879-01-[In5In4]	-1.68914	-1.68815
icsd-103995-10-[Ga3Ti2]	-1.67593	-1.6756
icsd-629380-01-[Al3Os2]	-1.6627	-1.66101
icsd-105726-10-[Pd5Ti3]	-1.64052	-1.6405
icsd-239-01-[Cu3Se2]	-1.62429	-1.62423
icsd-659829-10-[Al2Li3]	-1.62336	-1.61832
icsd-185626-01-[Al3Ni2]	-1.60997	-1.61085
icsd-59586-10-[Pd5Th3]	-1.59978	-1.59964
icsd-73839-01-[Ni3S2]	-1.59956	-1.61005
icsd-610464-01-[PbClF/Cu2Sb]	-1.58847	-1.58814
icsd-409859-01-[La2Sb]	-1.58834	-1.58895
icsd-58471-10-[CuZr2]	-1.57898	-1.5792
icsd-58607-01-[Au2Ti]	-1.57898	-1.5792
icsd-652553-01-[AlCr2-MoSi2]	-1.57898	-1.5792
icsd-69557-01-[CdI2(hP9)]	-1.57808	-1.58001
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.57206	-1.57262
icsd-639227-01-[Si2U3]	-1.57104	-1.57017
icsd-16504-10-[CrSi2]	-1.56797	-1.56873
icsd-638227-01-[Fluorite-CaF2]	-1.55785	-1.55786
icsd-248490-01-[Pt2Si]	-1.55784	-1.55815
icsd-169457-01-[ZrH2]	-1.55783	-1.55815
icsd-625334-10-[Laves(2H)-MgZn2]	-1.55312	-1.55194
icsd-611176-10-[Fe2P]	-1.54529	-1.54376
icsd-246555-01-[Co2Nd]	-1.5419	-1.53875
icsd-155842-01-[Co5Fe11]	-1.53352	-1.53315
icsd-5258-10-[FeSi2]	-1.52457	-1.52466
icsd-105948-10-[InNi2]	-1.51182	-1.51075
icsd-161133-01-[Fe2Si(HT)]	-1.51182	-1.51075
icsd-655706-01-[Cu2Te(HT)]	-1.50504	-1.50444
icsd-30446-10-[Fe2B]	-1.47875	-1.47633
icsd-106786-01-[Hg2Pt]	-1.47423	-1.4726
icsd-635642-10-[Hg5Mn2]	-1.46885	-1.46425
icsd-420250-10-[LiPd2Tl]	-1.45247	-1.45324
icsd-105191-10-[Al3Ti]	-1.45247	-1.45324
icsd-181127-01-[Auricupride-AuCu3]	-1.45236	-1.45219
icsd-648572-10-[CuInPt2]	-1.45236	-1.45219
icsd-99787-01-[Fe3Pt]	-1.45234	-1.45192
icsd-609153-10-[AlPt3]	-1.45233	-1.45169
icsd-69199-10-[U3Si]	-1.45222	-1.45169
icsd-643301-10-[Au3Cd]	-1.45194	-1.45222
icsd-640726-01-[CuSmP2]	-1.45193	-1.4523
icsd-416747-10-[Al3Zr]	-1.45193	-1.4523
icsd-260285-10-[UCl3]	-1.44856	-1.4353
icsd-104506-10-[Ni3Sn]	-1.44831	-1.43522
icsd-649037-10-[Ni3Ti]	-1.44687	-1.43853
icsd-189695-10-[CuHg2Ti]	-1.37894	-1.38048
icsd-188260-01-[Heusler-AlCu2Mn]	-1.37894	-1.38048
icsd-107998-01-[MoNi4]	-1.37805	-1.37821
icsd-167735-01-[Ru2B3]	-1.37091	-1.37025
icsd-42773-01-[IrGe4]	-1.32826	-1.34311
icsd-105521-01-[Al5W]	-1.31696	-1.3181
icsd-648748-01-[Pd4Se]	-1.30892	-1.30891
icsd-150584-01-[Fe13Ge3]	-1.29314	-1.28671
icsd-635208-01-[CoGa3]	-1.27529	-1.3043
icsd-97006-01-[InMg2]	-1.21072	-1.20748
icsd-639148-01-[NiHg4]	-1.16759	-1.16695
icsd-108762-01-[Hg4Pt]	-1.16759	-1.16695
icsd-424636-01-[MnGa4]	-1.16759	-1.16695
icsd-58745-10-[Fe6Ge6Mg]	-1.16203	-1.15837

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.598	6.554	6.554	6.554	90.0	90.0	90.0
DFT	17.288	6.516	6.516	6.516	90.0	90.0	90.0

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

1	2	3	4	5	6
38.0	19.4	19.4	0.0	0.0	0.0
19.4	38.0	19.4	0.0	0.0	0.0
19.4	19.4	38.0	0.0	0.0	0.0
0.0	0.0	0.0	-1.1	0.0	0.0
0.0	0.0	0.0	0.0	-1.1	0.0
0.0	0.0	0.0	0.0	0.0	-1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.679	4.56	5.487	5.849	58.88	108.12	126.98
DFT	17.021	4.693	4.693	5.354	90.0	90.0	120.0

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

1	2	3	4	5	6
81.1	36.0	43.4	5.5	-1.2	9.8
36.0	71.9	42.2	1.2	-3.8	7.4
43.4	42.2	53.8	6.3	-4.7	3.3
5.5	1.2	6.3	15.3	2.9	1.6
-1.2	-3.8	-4.7	2.9	17.0	-6.6
9.8	7.4	3.3	1.6	-6.6	26.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.55	2.884	2.884	4.438	90.0	90.0	108.02
DFT	17.336	2.853	2.853	4.917	90.0	90.0	120.0

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

1	2	3	4	5	6
55.1	50.0	34.7	0.0	0.0	-2.2
50.0	53.8	34.1	0.0	0.0	0.0
34.7	34.1	48.6	0.0	0.0	-1.0
0.0	0.0	0.0	2.1	-6.5	0.0
0.0	0.0	0.0	-6.5	6.3	0.0
-2.2	0.0	-1.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.075	6.345	6.345	3.993	90.0	90.0	90.0
DFT	15.824	6.312	6.312	3.971	90.0	90.0	90.0

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

1	2	3	4	5	6
89.2	48.8	39.8	0.0	0.0	14.5
48.8	89.2	39.8	0.0	0.0	-14.5
39.8	39.8	105.4	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
14.5	-14.5	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.161	4.135	4.135	8.498	90.0	90.0	90.0
DFT	18.018	4.161	4.161	8.326	90.0	90.0	90.0

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

1	2	3	4	5	6
51.3	33.3	30.9	0.0	0.0	0.0
33.3	51.3	30.9	0.0	0.0	0.0
30.9	30.9	53.8	0.0	0.0	0.0
0.0	0.0	0.0	0.2	0.0	0.0
0.0	0.0	0.0	0.0	0.2	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.347	3.262	3.262	3.262	90.0	90.0	90.0
DFT	17.547	3.274	3.274	3.274	90.0	90.0	90.0

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

1	2	3	4	5	6
43.3	60.1	60.1	0.0	0.0	0.0
60.1	43.3	60.1	0.0	0.0	0.0
60.1	60.1	43.3	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	-12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.835	3.986	3.986	3.986	90.0	90.0	90.0
DFT	15.954	3.996	3.996	3.996	90.0	90.0	90.0

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

1	2	3	4	5	6
92.0	17.5	17.5	0.0	0.0	0.0
17.5	92.0	17.5	0.0	0.0	0.0
17.5	17.5	92.0	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
0.0	0.0	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.434	4.05	4.05	6.378	90.0	90.0	90.0
DFT	16.931	4.054	4.054	6.182	90.0	90.0	90.0

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

1	2	3	4	5	6
61.9	21.1	24.2	0.0	0.0	0.0
21.1	61.9	24.2	0.0	0.0	0.0
24.2	24.2	89.9	0.0	0.0	0.0
0.0	0.0	0.0	16.9	0.0	0.0
0.0	0.0	0.0	0.0	16.9	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.312	4.134	4.134	17.144	90.0	90.0	90.0
DFT	17.981	4.151	4.151	16.7	90.0	90.0	90.0

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

1	2	3	4	5	6
40.0	41.7	29.4	0.0	0.0	0.0
41.7	40.0	29.4	0.0	0.0	0.0
29.4	29.4	38.2	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.69	5.211	5.211	5.211	90.0	90.0	90.0
DFT	17.554	5.198	5.198	5.198	90.0	90.0	90.0

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

1	2	3	4	5	6
47.1	79.6	79.6	0.0	0.0	0.0
79.6	47.1	79.6	0.0	0.0	0.0
79.6	79.6	47.1	0.0	0.0	0.0
0.0	0.0	0.0	49260.9	0.0	0.0
0.0	0.0	0.0	0.0	49262.2	0.0
0.0	0.0	0.0	0.0	0.0	49260.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.495	8.223	8.174	2.765	90.0	90.0	70.27
DFT	17.966	7.437	7.437	3.248	90.0	90.0	90.0

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

1	2	3	4	5	6
94.9	43.5	46.0	0.0	0.0	0.9
43.5	51.0	24.2	0.0	0.0	-1.8
46.0	24.2	101.5	0.0	0.0	-3.8
0.0	0.0	0.0	6.4	-2.2	0.0
0.0	0.0	0.0	-2.2	17.3	0.0
0.9	-1.8	-3.8	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.125	5.511	9.546	4.904	90.0	90.0	90.0
DFT	16.196	5.423	9.427	5.069	90.0	90.0	90.0

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

1	2	3	4	5	6
78.8	68.9	59.6	0.0	0.0	0.0
68.9	78.8	59.7	0.0	0.0	0.0
59.6	59.7	95.9	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	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.587	2.708	12.259	10.085	92.22	90.0	90.0
DFT	17.984	2.845	12.853	8.854	90.0	90.0	90.0

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

1	2	3	4	5	6
89.9	24.3	25.7	0.0	0.0	0.0
24.3	54.4	34.7	-11.7	0.0	0.0
25.7	34.7	52.1	-6.6	0.0	0.0
0.0	-11.7	-6.6	19.4	0.0	0.0
0.0	0.0	0.0	0.0	8.1	-0.1
0.0	0.0	0.0	0.0	-0.1	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.081	4.237	4.237	6.376	90.0	90.0	90.0
DFT	18.226	3.897	3.897	7.199	90.0	90.0	90.0

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

1	2	3	4	5	6
112.1	36.8	50.6	0.0	0.0	0.0
36.8	112.1	50.6	0.0	0.0	0.0
50.6	50.6	109.1	0.0	0.0	0.0
0.0	0.0	0.0	23.1	0.0	0.0
0.0	0.0	0.0	0.0	23.1	0.0
0.0	0.0	0.0	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.049	5.701	9.727	6.16	122.29	90.0	90.0
DFT	18.227	5.837	10.17	4.913	90.0	90.0	90.0

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

1	2	3	4	5	6
62.1	38.2	30.3	4.4	0.0	0.0
38.2	75.6	30.5	-0.9	0.0	0.0
30.3	30.5	57.1	-2.2	0.0	0.0
4.4	-0.9	-2.2	6.8	0.0	0.0
0.0	0.0	0.0	0.0	3.8	5.8
0.0	0.0	0.0	0.0	5.8	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.166	5.829	5.829	9.876	90.0	90.0	120.0
DFT	18.037	5.871	5.871	9.668	90.0	90.0	120.0

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

1	2	3	4	5	6
43.2	41.2	35.4	0.0	0.0	0.0
41.2	43.2	35.4	0.0	0.0	0.0
35.4	35.4	62.9	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	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.99	2.77	17.812	6.54	108.58	90.0	90.0
DFT	16.932	2.86	15.363	6.936	90.0	90.0	90.0

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

1	2	3	4	5	6
110.0	37.6	56.6	-2.0	0.0	0.0
37.6	76.7	51.5	1.3	0.0	0.0
56.6	51.5	93.9	1.6	0.0	0.0
-2.0	1.3	1.6	23.8	0.0	0.0
0.0	0.0	0.0	0.0	34.2	2.1
0.0	0.0	0.0	0.0	2.1	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.703	6.741	6.741	4.116	90.0	90.0	90.0
DFT	18.191	6.614	6.614	4.159	90.0	90.0	90.0

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

1	2	3	4	5	6
46.7	33.4	27.3	0.0	0.0	4.8
33.4	46.7	27.3	0.0	0.0	-4.8
27.3	27.3	45.2	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
4.8	-4.8	0.0	0.0	0.0	2.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.713	5.014	5.132	8.933	90.0	90.0	119.24
DFT	17.052	5.146	5.146	8.921	90.0	90.0	120.0

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

1	2	3	4	5	6
99.9	33.6	33.0	0.0	0.0	0.0
33.6	104.1	52.2	0.0	0.0	0.0
33.0	52.2	94.2	0.0	0.0	0.0
0.0	0.0	0.0	24.1	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	25.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.052	5.018	5.018	7.451	90.0	90.0	120.0
DFT	17.825	5.007	5.007	7.39	90.0	90.0	120.0

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

1	2	3	4	5	6
43.3	27.7	20.6	0.0	0.0	0.0
27.7	43.3	20.6	0.0	0.0	0.0
20.6	20.6	37.9	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	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.06	6.611	6.611	6.611	90.0	90.0	90.0
DFT	18.418	6.655	6.655	6.655	90.0	90.0	90.0

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

1	2	3	4	5	6
20.1	15.7	15.7	0.0	0.0	0.0
15.7	20.1	15.7	0.0	0.0	0.0
15.7	15.7	20.1	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.368	4.777	4.777	5.576	90.0	90.0	120.0
DFT	18.27	4.699	4.699	5.734	90.0	90.0	120.0

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

1	2	3	4	5	6
77.7	71.4	10.1	0.0	0.0	0.0
71.4	77.7	10.1	0.0	0.0	0.0
10.1	10.1	66.9	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.52	4.2	4.2	4.2	90.0	90.0	90.0
DFT	17.966	4.158	4.158	4.158	90.0	90.0	90.0

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

1	2	3	4	5	6
42.0	40.1	40.1	0.0	0.0	0.0
40.1	42.0	40.1	0.0	0.0	0.0
40.1	40.1	42.0	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.223	2.861	2.861	8.696	90.0	90.0	104.62
DFT	17.144	2.882	2.882	9.537	90.0	90.0	120.0

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

1	2	3	4	5	6
85.5	38.7	26.2	0.0	0.0	5.8
38.7	87.3	28.6	0.0	0.0	-2.4
26.2	28.6	60.0	0.0	0.0	4.7
0.0	0.0	0.0	12.7	-2.2	0.0
0.0	0.0	0.0	-2.2	13.8	0.0
5.8	-2.4	4.7	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.127	3.972	3.972	8.178	90.0	90.0	90.0
DFT	15.966	3.99	3.99	8.022	90.0	90.0	90.0

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

1	2	3	4	5	6
96.6	51.6	49.1	0.0	0.0	0.0
51.6	96.6	49.1	0.0	0.0	0.0
49.1	49.1	96.3	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	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.942	6.933	6.933	3.732	90.0	90.0	90.0
DFT	18.274	6.841	6.841	3.905	90.0	90.0	90.0

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

1	2	3	4	5	6
69.2	59.7	42.0	0.0	0.0	0.0
59.7	69.2	42.0	0.0	0.0	0.0
42.0	42.0	46.4	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.655	5.498	5.498	8.552	90.0	90.0	120.0
DFT	19.036	5.772	5.772	7.916	90.0	90.0	120.0

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

1	2	3	4	5	6
37.4	34.9	23.8	0.0	0.0	0.0
34.9	37.4	23.8	0.0	0.0	0.0
23.8	23.8	74.0	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	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.44	4.834	4.834	7.311	90.0	90.0	120.0
DFT	16.433	4.764	4.764	7.523	90.0	90.0	120.0

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

1	2	3	4	5	6
91.2	53.5	46.7	0.0	0.0	0.0
53.5	91.2	46.7	0.0	0.0	0.0
46.7	46.7	79.6	0.0	0.0	0.0
0.0	0.0	0.0	1.6	0.0	0.0
0.0	0.0	0.0	0.0	1.6	0.0
0.0	0.0	0.0	0.0	0.0	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.93	6.595	6.595	6.595	90.0	90.0	90.0
DFT	17.552	6.549	6.549	6.549	90.0	90.0	90.0

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

1	2	3	4	5	6
16.1	18.5	18.5	0.0	0.0	0.0
18.5	16.1	18.5	0.0	0.0	0.0
18.5	18.5	16.1	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	16.154	5.547	5.547	9.7	90.0	90.0	120.0
DFT	16.181	5.444	5.444	10.087	90.0	90.0	120.0

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

1	2	3	4	5	6
69.2	63.0	51.3	0.0	0.0	0.0
63.0	69.2	51.3	0.0	0.0	0.0
51.3	51.3	70.1	0.0	0.0	0.0
0.0	0.0	0.0	9.4	0.0	0.0
0.0	0.0	0.0	0.0	9.4	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	15.94	3.99	3.99	16.021	90.0	90.0	90.0
DFT	15.995	4.0	4.0	15.994	90.0	90.0	90.0

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

1	2	3	4	5	6
91.1	29.1	34.5	0.0	0.0	0.0
29.1	91.1	34.5	0.0	0.0	0.0
34.5	34.5	102.2	0.0	0.0	0.0
0.0	0.0	0.0	3.3	0.0	0.0
0.0	0.0	0.0	0.0	3.3	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.011	2.901	2.901	4.042	90.0	90.0	90.0
DFT	16.954	2.916	2.916	3.988	90.0	90.0	90.0

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

1	2	3	4	5	6
33.6	35.5	25.7	0.0	0.0	0.0
35.5	33.6	25.7	0.0	0.0	0.0
25.7	25.7	62.2	0.0	0.0	0.0
0.0	0.0	0.0	-1.6	0.0	0.0
0.0	0.0	0.0	0.0	-1.6	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.831	6.458	6.458	6.458	90.0	90.0	90.0
DFT	16.64	6.433	6.433	6.433	90.0	90.0	90.0

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

1	2	3	4	5	6
77.3	90.8	90.8	0.0	0.0	0.0
90.8	77.3	90.8	0.0	0.0	0.0
90.8	90.8	77.3	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	-10.1