pair-51 (Al-Au-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
0.3333	-0.4402	icsd-638227-01-[Fluorite-CaF2]
0.3333	-0.4402	icsd-248490-01-[Pt2Si]
0.3333	-0.4402	icsd-169457-01-[ZrH2]
0.6667	-0.3278	icsd-58607-10-[Au2Ti]
0.6667	-0.3278	icsd-58471-01-[CuZr2]
0.6667	-0.3278	icsd-652553-10-[AlCr2-MoSi2]
0.8	-0.2282	icsd-107998-10-[MoNi4]
1.0	0.0	Au

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-169457-01-[ZrH2]	-3.73879	-3.73792
icsd-248490-01-[Pt2Si]	-3.73874	-3.73794
icsd-638227-01-[Fluorite-CaF2]	-3.73872	-3.73783
icsd-185626-01-[Al3Ni2]	-3.61467	-3.62288
icsd-610464-01-[PbClF/Cu2Sb]	-3.59182	-3.59504
icsd-55492-01-[BaPt]	-3.57632	-3.57324
icsd-644708-01-[WC]	-3.57611	-3.57422
icsd-659856-01-[LiPt]	-3.57605	-3.57423
icsd-239-01-[Cu3Se2]	-3.57293	-3.58305
icsd-611176-10-[Fe2P]	-3.5643	-3.59008
icsd-635060-01-[Fersilicite-FeSi]	-3.55843	-3.5664
icsd-185626-10-[Al3Ni2]	-3.54057	-3.54068
icsd-52294-01-[GeTe(supercell)]	-3.53968	-3.53664
icsd-659806-01-[GeTe(subcell)]	-3.53944	-3.5367
icsd-639037-01-[HgIn]	-3.53944	-3.5367
icsd-409859-01-[La2Sb]	-3.5356	-3.53641
icsd-629380-01-[Al3Os2]	-3.53487	-3.53648
icsd-618702-01-[ScTe]	-3.53076	-3.53242
icsd-611618-01-[TiAs]	-3.53065	-3.53242
icsd-639879-01-[In5In4]	-3.5246	-3.52531
icsd-168897-01-[LaI]	-3.52405	-3.51866
icsd-626692-01-[Nickeline-NiAs]	-3.52388	-3.51866
icsd-618295-01-[MoC1-x]	-3.52067	-3.52066
icsd-30446-10-[Fe2B]	-3.51952	-3.51395
icsd-161109-01-[CoSn]	-3.51235	-3.51131
icsd-100654-01-[BiSe]	-3.50175	-3.50259
icsd-42472-01-[CoO]	-3.50005	-3.49854
icsd-181788-01-[NaCl]	-3.50005	-3.49816
icsd-102712-01-[CoU]	-3.49993	-3.49605
icsd-650527-01-[CsCl]	-3.49564	-3.49182
icsd-5258-10-[FeSi2]	-3.49389	-3.49419
icsd-108707-01-[HgMn]	-3.4937	-3.4929
icsd-59508-01-[AuCu]	-3.4937	-3.4929
icsd-633467-01-[FeSe(tP2)]	-3.49369	-3.49291
icsd-42428-01-[Fe3Pt]	-3.49354	-3.49293
icsd-106325-01-[BiIn]	-3.49351	-3.49297
icsd-103995-10-[Ga3Ti2]	-3.4905	-3.48312
icsd-58607-10-[Au2Ti]	-3.49018	-3.49092
icsd-652553-10-[AlCr2-MoSi2]	-3.48992	-3.4909
icsd-58471-01-[CuZr2]	-3.48974	-3.49091
icsd-69557-01-[CdI2(hP9)]	-3.48925	-3.48781
icsd-16504-10-[CrSi2]	-3.48923	-3.49704
icsd-169457-10-[ZrH2]	-3.4859	-3.48674
icsd-638227-10-[Fluorite-CaF2]	-3.4857	-3.48649
icsd-248490-10-[Pt2Si]	-3.4857	-3.48659
icsd-16606-10-[Nb3Te4]	-3.48566	-3.48952
icsd-629380-10-[Al3Os2]	-3.47892	-3.47917
icsd-639879-10-[In5In4]	-3.47757	-3.47531
icsd-103995-01-[Ga3Ti2]	-3.47455	-3.48158
icsd-105726-01-[Pd5Ti3]	-3.4742	-3.47055
icsd-239-10-[Cu3Se2]	-3.47104	-3.46631
icsd-59586-01-[Pd5Th3]	-3.46685	-3.47211
icsd-105726-10-[Pd5Ti3]	-3.46652	-3.46607
icsd-416747-10-[Al3Zr]	-3.46614	-3.45837
icsd-640726-01-[CuSmP2]	-3.46607	-3.45836
icsd-643301-10-[Au3Cd]	-3.46605	-3.45837
icsd-639227-01-[Si2U3]	-3.46334	-3.46322
icsd-659829-10-[Al2Li3]	-3.46227	-3.49802
icsd-58471-10-[CuZr2]	-3.46086	-3.46017
icsd-652553-01-[AlCr2-MoSi2]	-3.46085	-3.46015
icsd-58607-01-[Au2Ti]	-3.46083	-3.46014
icsd-639227-10-[Si2U3]	-3.45989	-3.45909
icsd-240119-01-[AlLi]	-3.45758	-3.4545
icsd-611457-01-[NbAs]	-3.45742	-3.45458
icsd-105636-01-[PbU]	-3.45742	-3.45459
icsd-69199-10-[U3Si]	-3.45595	-3.4573
icsd-609153-10-[AlPt3]	-3.45595	-3.45731
icsd-99787-01-[Fe3Pt]	-3.45595	-3.4591
icsd-181127-01-[Auricupride-AuCu3]	-3.45595	-3.4591
icsd-648572-10-[CuInPt2]	-3.45595	-3.4591
icsd-106786-10-[Hg2Pt]	-3.45491	-3.45391
icsd-420250-10-[LiPd2Tl]	-3.4534	-3.45274
icsd-105191-10-[Al3Ti]	-3.45339	-3.45274
icsd-104506-10-[Ni3Sn]	-3.44412	-3.50078
icsd-106786-01-[Hg2Pt]	-3.44253	-3.4476
icsd-107998-01-[MoNi4]	-3.43971	-3.45842
icsd-105948-01-[InNi2]	-3.43869	-3.43893
icsd-161133-10-[Fe2Si(HT)]	-3.43868	-3.43893
icsd-629406-01-[Cu4Ti3]	-3.43743	-3.43553
icsd-97006-01-[InMg2]	-3.43314	-3.43705
icsd-629406-10-[Cu4Ti3]	-3.43302	-3.43116
icsd-649037-10-[Ni3Ti]	-3.43066	-3.42583
icsd-16504-01-[CrSi2]	-3.42788	-3.42689
icsd-30446-01-[Fe2B]	-3.42599	-3.42837
icsd-105948-10-[InNi2]	-3.42175	-3.42331
icsd-161133-01-[Fe2Si(HT)]	-3.42172	-3.42331
icsd-260285-10-[UCl3]	-3.41839	-3.39792
icsd-59586-10-[Pd5Th3]	-3.41771	-3.42017
icsd-611176-01-[Fe2P]	-3.41435	-3.43067
icsd-610464-10-[PbClF/Cu2Sb]	-3.41247	-3.41113
icsd-155842-01-[Co5Fe11]	-3.41214	-3.41918
icsd-648748-01-[Pd4Se]	-3.41161	-3.41273
icsd-105521-01-[Al5W]	-3.4112	-3.40403
icsd-635642-01-[Hg5Mn2]	-3.41054	-3.38731
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.40877	-3.40919
icsd-16606-01-[Nb3Te4]	-3.4029	-3.39384
icsd-42773-01-[IrGe4]	-3.39932	-3.40772
icsd-409859-10-[La2Sb]	-3.39702	-3.39537
icsd-73839-01-[Ni3S2]	-3.39526	-3.36464
icsd-167735-01-[Ru2B3]	-3.39359	-3.39343
icsd-5258-01-[FeSi2]	-3.38555	-3.38746
icsd-155842-10-[Co5Fe11]	-3.38545	-3.38161
icsd-635642-10-[Hg5Mn2]	-3.38213	-3.42155
icsd-69557-10-[CdI2(hP9)]	-3.38156	-3.38176
icsd-73839-10-[Ni3S2]	-3.3765	-3.43178
icsd-188260-01-[Heusler-AlCu2Mn]	-3.35783	-3.34672
icsd-189695-10-[CuHg2Ti]	-3.35783	-3.34672
icsd-104506-01-[Ni3Sn]	-3.35779	-3.35004
icsd-260285-01-[UCl3]	-3.35732	-3.3501
icsd-420250-01-[LiPd2Tl]	-3.35621	-3.35635
icsd-105191-01-[Al3Ti]	-3.35621	-3.35635
icsd-649037-01-[Ni3Ti]	-3.35007	-3.34418
icsd-150584-01-[Fe13Ge3]	-3.34412	-3.34203
icsd-181127-10-[Auricupride-AuCu3]	-3.33438	-3.32752
icsd-648572-01-[CuInPt2]	-3.33438	-3.32752
icsd-99787-10-[Fe3Pt]	-3.33438	-3.32752
icsd-609153-01-[AlPt3]	-3.33436	-3.3277
icsd-69199-01-[U3Si]	-3.33435	-3.32767
icsd-635208-10-[CoGa3]	-3.33372	-3.30505
icsd-643301-01-[Au3Cd]	-3.32927	-3.34628
icsd-640726-10-[CuSmP2]	-3.32926	-3.34627
icsd-416747-01-[Al3Zr]	-3.32926	-3.34627
icsd-659829-01-[Al2Li3]	-3.32589	-3.33106
icsd-635208-01-[CoGa3]	-3.31672	-3.34667
icsd-655706-01-[Cu2Te(HT)]	-3.31451	-3.31392
icsd-262070-01-[AlLi(hP8)]	-3.31316	-3.31141
icsd-188260-10-[Heusler-AlCu2Mn]	-3.30892	-3.31496
icsd-189695-01-[CuHg2Ti]	-3.30892	-3.31496
icsd-42773-10-[IrGe4]	-3.30718	-3.31556
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.30665	-3.30596
icsd-107998-10-[MoNi4]	-3.3057	-3.30191
icsd-58745-10-[Fe6Ge6Mg]	-3.29871	-3.28163
icsd-103775-01-[NaTl]	-3.29297	-3.26332
icsd-648748-10-[Pd4Se]	-3.2775	-3.28392
icsd-105521-10-[Al5W]	-3.25445	-3.25206
icsd-655706-10-[Cu2Te(HT)]	-3.24298	-3.24204
icsd-625334-10-[Laves(2H)-MgZn2]	-3.22153	-3.22166
icsd-150584-10-[Fe13Ge3]	-3.2156	-3.24665
icsd-167735-10-[Ru2B3]	-3.20557	-3.2016
icsd-639148-01-[NiHg4]	-3.19538	-3.19318
icsd-108762-01-[Hg4Pt]	-3.19538	-3.19318
icsd-424636-01-[MnGa4]	-3.19538	-3.19318
icsd-97006-10-[InMg2]	-3.18054	-3.17851
icsd-246555-01-[Co2Nd]	-3.17311	-3.17272
icsd-424636-10-[MnGa4]	-3.16584	-3.16561
icsd-108762-10-[Hg4Pt]	-3.16584	-3.16561
icsd-639148-10-[NiHg4]	-3.16584	-3.16561
icsd-625334-01-[Laves(2H)-MgZn2]	-3.11631	-3.11503
icsd-246555-10-[Co2Nd]	-3.08243	-3.08171
icsd-58745-01-[Fe6Ge6Mg]	-3.01151	-2.99392

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.987	6.478	6.478	6.478	90.0	90.0	90.0
DFT	16.6	6.428	6.428	6.428	90.0	90.0	90.0

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

1	2	3	4	5	6
121.8	90.7	89.9	0.0	0.0	0.0
90.7	118.8	88.8	0.0	0.0	0.0
89.9	88.8	116.6	0.0	0.0	0.0
0.0	0.0	0.0	-14495.6	0.0	0.0
0.0	0.0	0.0	0.0	-14495.4	0.0
0.0	0.0	0.0	0.0	0.0	-14495.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.864	5.55	3.944	5.283	90.0	96.87	110.81
DFT	17.059	4.62	4.62	5.536	90.0	90.0	120.0

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

1	2	3	4	5	6
127.3	70.9	70.3	-8.0	-15.0	-7.6
70.9	123.0	51.0	-0.4	-7.1	9.1
70.3	51.0	150.2	-5.7	-15.0	8.2
-8.0	-0.4	-5.7	23.2	-3.0	0.6
-15.0	-7.1	-15.0	-3.0	16.4	-4.6
-7.6	9.1	8.2	0.6	-4.6	28.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.017	3.91	3.91	2.872	90.0	90.0	120.0
DFT	18.977	3.935	3.935	2.831	90.0	90.0	120.0

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

1	2	3	4	5	6
80.9	69.9	36.3	0.0	0.0	0.0
69.9	80.9	36.3	0.0	0.0	0.0
36.3	36.3	184.4	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	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.984	6.406	6.406	4.139	90.0	90.0	90.0
DFT	16.623	6.316	6.316	4.167	90.0	90.0	90.0

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

1	2	3	4	5	6
120.8	78.6	62.3	0.0	0.0	6.7
78.6	120.8	62.3	0.0	0.0	-6.7
62.3	62.3	81.8	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
6.7	-6.7	0.0	0.0	0.0	36.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.276	4.04	4.04	8.469	90.0	90.0	90.0
DFT	17.069	4.024	4.024	8.431	90.0	90.0	90.0

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

1	2	3	4	5	6
104.8	104.5	87.8	0.0	0.0	0.0
104.5	104.8	87.8	0.0	0.0	0.0
87.8	87.8	113.3	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	41.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.943	3.236	3.236	3.236	90.0	90.0	90.0
DFT	16.629	3.216	3.216	3.216	90.0	90.0	90.0

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

1	2	3	4	5	6
106.2	96.4	96.4	0.0	0.0	0.0
96.4	106.2	96.4	0.0	0.0	0.0
96.4	96.4	106.2	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
0.0	0.0	0.0	0.0	0.0	-4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.616	4.051	4.051	4.051	90.0	90.0	90.0
DFT	16.603	4.05	4.05	4.05	90.0	90.0	90.0

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

1	2	3	4	5	6
134.1	70.1	70.1	0.0	0.0	0.0
70.1	134.1	70.1	0.0	0.0	0.0
70.1	70.1	134.1	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	12.8	0.0
0.0	0.0	0.0	0.0	0.0	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.557	3.893	3.893	6.951	90.0	90.0	90.0
DFT	17.361	3.875	3.875	6.937	90.0	90.0	90.0

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

1	2	3	4	5	6
164.8	133.0	94.1	0.0	0.0	0.0
133.0	164.8	94.1	0.0	0.0	0.0
94.1	94.1	201.0	0.0	0.0	0.0
0.0	0.0	0.0	39.3	0.0	0.0
0.0	0.0	0.0	0.0	39.3	0.0
0.0	0.0	0.0	0.0	0.0	65.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.397	4.068	4.068	16.817	90.0	90.0	90.0
DFT	17.084	4.125	4.125	16.061	90.0	90.0	90.0

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

1	2	3	4	5	6
89.7	105.5	85.2	0.0	0.0	0.0
105.5	89.7	85.2	0.0	0.0	0.0
85.2	85.2	108.2	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	31.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.015	5.144	5.144	5.144	90.0	90.0	90.0
DFT	16.993	5.142	5.142	5.142	90.0	90.0	90.0

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

1	2	3	4	5	6
124.3	102.6	102.6	0.0	0.0	0.0
102.6	124.3	102.6	0.0	0.0	0.0
102.6	102.6	124.3	0.0	0.0	0.0
0.0	0.0	0.0	23.3	0.0	0.0
0.0	0.0	0.0	0.0	23.3	0.0
0.0	0.0	0.0	0.0	0.0	23.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.374	6.707	8.298	3.122	90.0	90.0	90.0
DFT	17.441	7.472	7.472	3.124	90.0	90.0	90.0

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

1	2	3	4	5	6
131.3	61.1	71.5	0.0	0.0	0.0
61.1	161.2	86.3	0.0	0.0	0.0
71.5	86.3	89.8	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	32.3	0.0
0.0	0.0	0.0	0.0	0.0	24.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.628	5.256	12.074	4.697	90.0	90.0	90.0
DFT	18.231	5.174	12.327	4.574	90.0	90.0	90.0

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

1	2	3	4	5	6
133.3	28.1	83.3	0.0	0.0	0.0
28.1	51.0	37.1	0.0	0.0	0.0
83.3	37.1	100.3	0.0	0.0	0.0
0.0	0.0	0.0	0.1	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	-74723.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.92	3.237	13.569	7.345	90.0	90.0	90.0
DFT	17.481	3.236	13.403	7.255	90.0	90.0	90.0

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

1	2	3	4	5	6
77073.9	-11489.7	63455.3	39124.4	0.0	0.0
-11489.7	149.0	98.4	27193.7	0.0	0.0
63455.3	98.4	140.4	35415.3	0.0	0.0
39124.4	27193.7	35415.3	-15292.1	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	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.911	3.913	3.913	7.017	90.0	90.0	90.0
DFT	17.878	4.006	4.006	6.686	90.0	90.0	90.0

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

1	2	3	4	5	6
-69744.3	69888.0	75.9	0.0	13754.0	0.0
69888.0	-69744.3	75.9	0.0	-21156.4	0.0
75.9	75.9	157.5	0.0	-40203.7	0.0
0.0	0.0	0.0	-51.1	0.0	0.0
13754.0	-21156.4	-40203.7	0.0	-72.6	0.0
0.0	0.0	0.0	0.0	0.0	43.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.485	5.894	10.208	4.65	90.0	90.0	90.0
DFT	17.138	5.879	10.145	4.598	90.0	90.0	90.0

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

1	2	3	4	5	6
115.9	90.9	108.1	0.0	0.0	0.0
90.9	115.9	108.1	0.0	0.0	0.0
108.1	108.1	176.9	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	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.372	5.878	5.878	9.29	90.0	90.0	120.0
DFT	17.122	5.841	5.841	9.272	90.0	90.0	120.0

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

1	2	3	4	5	6
117.5	94.9	103.4	0.0	0.0	0.0
94.9	117.5	103.4	0.0	0.0	0.0
103.4	103.4	175.3	0.0	0.0	0.0
0.0	0.0	0.0	18.3	0.0	0.0
0.0	0.0	0.0	0.0	18.3	0.0
0.0	0.0	0.0	0.0	0.0	11.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.653	3.457	12.617	7.284	90.0	90.0	90.0
DFT	17.104	3.477	12.375	7.155	90.0	90.0	90.0

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

1	2	3	4	5	6
165.0	111.0	111.0	0.0	0.0	0.0
111.0	171.2	118.7	0.0	0.0	0.0
111.0	118.7	171.2	0.0	0.0	0.0
0.0	0.0	0.0	26.3	0.0	0.0
0.0	0.0	0.0	0.0	30.0	0.0
0.0	0.0	0.0	0.0	0.0	30.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.154	7.375	7.375	3.154	90.0	90.0	90.0
DFT	17.221	6.567	6.567	3.993	90.0	90.0	90.0

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

1	2	3	4	5	6
148.7	89.3	131.9	0.0	0.0	20.4
89.3	148.7	131.9	0.0	0.0	-20.4
131.9	131.9	168.2	0.0	0.0	0.0
0.0	0.0	0.0	60.7	0.0	0.0
0.0	0.0	0.0	0.0	60.7	0.0
20.4	-20.4	0.0	0.0	0.0	30.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.842	5.228	6.048	8.301	90.0	90.0	125.34
DFT	17.533	5.158	5.158	9.131	90.0	90.0	120.0

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

1	2	3	4	5	6
117.5	81.2	26648.1	-26580.3	-26580.3	26594.5
81.2	103.5	20143.1	-20069.8	-20069.8	20081.7
26648.1	20143.1	39342.9	-19590.9	-19590.9	28871.1
-26580.3	-20069.8	-19590.9	25.5	-0.9	-9288.4
-26580.3	-20069.8	-19590.9	-0.9	24.8	-9288.4
26594.5	20081.7	28871.1	-9288.4	-9288.4	18593.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.438	4.927	4.927	7.465	90.0	90.0	120.0
DFT	17.186	4.84	4.84	7.625	90.0	90.0	120.0

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

1	2	3	4	5	6
148.6	121.8	94.3	0.0	0.0	0.0
121.8	148.6	94.3	0.0	0.0	0.0
94.3	94.3	125.5	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	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.994	6.479	6.479	6.479	90.0	90.0	90.0
DFT	17.197	6.504	6.504	6.504	90.0	90.0	90.0

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

1	2	3	4	5	6
29.5	65.0	65.0	0.0	0.0	0.0
65.0	29.5	65.0	0.0	0.0	0.0
65.0	65.0	29.5	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.143	4.81	4.31	5.55	90.0	90.0	116.62
DFT	16.938	4.546	4.546	5.679	90.0	90.0	120.0

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

1	2	3	4	5	6
162.1	117.2	81.5	0.0	0.0	-2.3
117.2	181.2	95.1	0.0	0.0	-10.5
81.5	95.1	174.9	0.0	0.0	-9.1
0.0	0.0	0.0	30.7	-6.0	0.0
0.0	0.0	0.0	-6.0	21.6	0.0
-2.3	-10.5	-9.1	0.0	0.0	29.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.418	4.115	4.115	4.115	90.0	90.0	90.0
DFT	17.158	4.094	4.094	4.094	90.0	90.0	90.0

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

1	2	3	4	5	6
106.4	105.6	105.6	0.0	0.0	0.0
105.6	106.4	105.6	0.0	0.0	0.0
105.6	105.6	106.4	0.0	0.0	0.0
0.0	0.0	0.0	31.0	0.0	0.0
0.0	0.0	0.0	0.0	31.0	0.0
0.0	0.0	0.0	0.0	0.0	31.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.943	3.558	3.558	6.091	90.0	90.0	111.44
DFT	17.435	3.188	3.188	7.926	90.0	90.0	120.0

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

1	2	3	4	5	6
101.4	79.8	94.7	0.0	0.0	-7.4
79.8	106.6	89.9	0.0	0.0	13.9
94.7	89.9	150.8	0.0	0.0	-6.1
0.0	0.0	0.0	56.6	4.1	0.0
0.0	0.0	0.0	4.1	53.4	0.0
-7.4	13.9	-6.1	0.0	0.0	35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.308	4.115	4.115	8.177	90.0	90.0	90.0
DFT	16.647	4.05	4.05	8.117	90.0	90.0	90.0

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

1	2	3	4	5	6
100.1	59.0	68.3	0.0	0.0	0.0
59.0	100.1	68.3	0.0	0.0	0.0
68.3	68.3	146.1	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	-1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.711	6.806	6.806	3.823	90.0	90.0	90.0
DFT	17.471	7.044	7.044	3.521	90.0	90.0	90.0

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

1	2	3	4	5	6
-3.5	219.9	92.7	0.0	0.0	0.0
219.9	-3.5	92.7	0.0	0.0	0.0
92.7	92.7	125.3	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	19.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.24	5.722	5.722	7.718	90.0	90.0	120.0
DFT	20.367	5.369	5.369	9.788	90.0	90.0	120.0

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

1	2	3	4	5	6
106.6	88.4	108.9	0.0	0.0	0.0
88.4	106.6	108.9	0.0	0.0	0.0
108.9	108.9	201.5	0.0	0.0	0.0
0.0	0.0	0.0	49.1	0.0	0.0
0.0	0.0	0.0	0.0	49.1	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.552	4.896	4.896	7.609	90.0	90.0	120.0
DFT	17.009	4.755	4.755	7.817	90.0	90.0	120.0

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

1	2	3	4	5	6
110.3	90.7	80.5	0.0	0.0	0.0
90.7	110.3	80.5	0.0	0.0	0.0
80.5	80.5	129.0	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	-7.8	0.0
0.0	0.0	0.0	0.0	0.0	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.416	6.404	6.404	6.404	90.0	90.0	90.0
DFT	17.481	6.54	6.54	6.54	90.0	90.0	90.0

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

1	2	3	4	5	6
116.2	160.0	160.0	0.0	0.0	0.0
160.0	116.2	160.0	0.0	0.0	0.0
160.0	160.0	116.2	0.0	0.0	0.0
0.0	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	14.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.064	5.673	5.673	9.797	90.0	90.0	120.0
DFT	16.776	5.6	5.6	9.885	90.0	90.0	120.0

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

1	2	3	4	5	6
99.7	75.2	59.8	0.0	0.0	0.0
75.2	99.7	59.8	0.0	0.0	0.0
59.8	59.8	112.0	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.921	4.06	4.06	16.421	90.0	90.0	90.0
DFT	16.64	4.055	4.055	16.193	90.0	90.0	90.0

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

1	2	3	4	5	6
134.1	51.0	71.3	0.0	0.0	0.0
51.0	134.1	71.3	0.0	0.0	0.0
71.3	71.3	156.0	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.943	3.236	3.236	3.236	90.0	90.0	90.0
DFT	16.627	3.108	3.108	3.444	90.0	90.0	90.0

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

1	2	3	4	5	6
106.2	96.4	96.4	0.0	0.0	0.0
96.4	106.2	96.4	0.0	0.0	0.0
96.4	96.4	106.2	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
0.0	0.0	0.0	0.0	0.0	-4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.911	6.593	6.593	6.593	90.0	90.0	90.0
DFT	17.196	6.504	6.504	6.504	90.0	90.0	90.0

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

1	2	3	4	5	6
111.9	133.6	133.6	0.0	0.0	0.0
133.6	111.9	133.6	0.0	0.0	0.0
133.6	133.6	111.9	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