gtinv-272 (Be-Sn-2022-07-21)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Be
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-58745-10-[Fe6Ge6Mg]	-3.38074	-3.37856
icsd-659829-10-[Al2Li3]	-3.31437	-3.3152
icsd-639879-01-[In5In4]	-3.26196	-3.26152
icsd-409859-01-[La2Sb]	-3.23924	-3.2393
icsd-69557-01-[CdI2(hP9)]	-3.20208	-3.20186
icsd-610464-01-[PbClF/Cu2Sb]	-3.16521	-3.16435
icsd-42773-01-[IrGe4]	-3.1549	-3.15444
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.14514	-3.14489
icsd-659829-01-[Al2Li3]	-3.14404	-3.14368
icsd-30446-10-[Fe2B]	-3.13875	-3.13822
icsd-104506-10-[Ni3Sn]	-3.12856	-3.12807
icsd-260285-10-[UCl3]	-3.12342	-3.1235
icsd-625334-10-[Laves(2H)-MgZn2]	-3.12315	-3.12278
icsd-239-01-[Cu3Se2]	-3.11779	-3.11811
icsd-97006-01-[InMg2]	-3.11653	-3.11692
icsd-107998-01-[MoNi4]	-3.11124	-3.1113
icsd-73839-01-[Ni3S2]	-3.10267	-3.1072
icsd-97006-10-[InMg2]	-3.09261	-3.09262
icsd-635642-10-[Hg5Mn2]	-3.09038	-3.09191
icsd-239-10-[Cu3Se2]	-3.09015	-3.09033
icsd-16606-01-[Nb3Te4]	-3.07596	-3.07472
icsd-16606-10-[Nb3Te4]	-3.07249	-3.07394
icsd-638227-10-[Fluorite-CaF2]	-3.06704	-3.06585
icsd-248490-10-[Pt2Si]	-3.06704	-3.06614
icsd-169457-10-[ZrH2]	-3.06697	-3.06615
icsd-648748-10-[Pd4Se]	-3.0665	-3.06769
icsd-105521-01-[Al5W]	-3.06041	-3.05949
icsd-42773-10-[IrGe4]	-3.05545	-3.06136
icsd-107998-10-[MoNi4]	-3.05474	-3.05494
icsd-618295-01-[MoC1-x]	-3.05328	-3.05311
icsd-649037-10-[Ni3Ti]	-3.04442	-3.04486
icsd-150584-01-[Fe13Ge3]	-3.04223	-3.04347
icsd-643301-10-[Au3Cd]	-3.03665	-3.0364
icsd-640726-01-[CuSmP2]	-3.03663	-3.0364
icsd-416747-10-[Al3Zr]	-3.03648	-3.03638
icsd-639148-10-[NiHg4]	-3.03547	-3.03577
icsd-108762-10-[Hg4Pt]	-3.03547	-3.03577
icsd-424636-10-[MnGa4]	-3.03547	-3.03577
icsd-185626-10-[Al3Ni2]	-3.03522	-3.03575
icsd-59586-10-[Pd5Th3]	-3.03182	-3.03106
icsd-100654-01-[BiSe]	-3.02827	-3.02833
icsd-30446-01-[Fe2B]	-3.02106	-3.02088
icsd-635208-10-[CoGa3]	-3.01978	-3.02401
icsd-648748-01-[Pd4Se]	-3.01523	-3.01605
icsd-260285-01-[UCl3]	-3.00732	-3.01058
icsd-104506-01-[Ni3Sn]	-3.0073	-3.01053
icsd-106786-01-[Hg2Pt]	-3.00659	-3.00654
icsd-185626-01-[Al3Ni2]	-3.00535	-3.00691
icsd-69557-10-[CdI2(hP9)]	-3.00364	-3.00333
icsd-629406-10-[Cu4Ti3]	-3.00135	-3.00131
icsd-161109-01-[CoSn]	-3.00101	-3.00066
icsd-639227-10-[Si2U3]	-3.00062	-3.00047
icsd-103995-10-[Ga3Ti2]	-2.99595	-2.99607
icsd-246555-01-[Co2Nd]	-2.99173	-2.99149
icsd-69199-10-[U3Si]	-2.9865	-2.98747
icsd-609153-10-[AlPt3]	-2.98648	-2.98741
icsd-99787-01-[Fe3Pt]	-2.98648	-2.98709
icsd-181127-01-[Auricupride-AuCu3]	-2.98646	-2.98708
icsd-648572-10-[CuInPt2]	-2.98646	-2.98708
icsd-420250-10-[LiPd2Tl]	-2.98607	-2.98624
icsd-105191-10-[Al3Ti]	-2.98607	-2.98624
icsd-167735-10-[Ru2B3]	-2.98228	-2.98254
icsd-105948-01-[InNi2]	-2.98199	-2.98156
icsd-161133-10-[Fe2Si(HT)]	-2.98199	-2.98156
icsd-58471-01-[CuZr2]	-2.97892	-2.97904
icsd-652553-10-[AlCr2-MoSi2]	-2.97891	-2.97906
icsd-58607-10-[Au2Ti]	-2.97891	-2.97906
icsd-5258-01-[FeSi2]	-2.97597	-2.97641
icsd-248490-01-[Pt2Si]	-2.97164	-2.97155
icsd-638227-01-[Fluorite-CaF2]	-2.97164	-2.97148
icsd-169457-01-[ZrH2]	-2.97162	-2.97155
icsd-629406-01-[Cu4Ti3]	-2.96433	-2.96597
icsd-610464-10-[PbClF/Cu2Sb]	-2.96425	-2.96529
icsd-611176-01-[Fe2P]	-2.9638	-2.96883
icsd-639879-10-[In5In4]	-2.95431	-2.95177
icsd-106786-10-[Hg2Pt]	-2.95284	-2.95271
icsd-155842-01-[Co5Fe11]	-2.95196	-2.95059
icsd-659806-01-[GeTe(subcell)]	-2.9458	-2.946
icsd-639037-01-[HgIn]	-2.94579	-2.946
icsd-52294-01-[GeTe(supercell)]	-2.94579	-2.946
icsd-649037-01-[Ni3Ti]	-2.94111	-2.93993
icsd-635642-01-[Hg5Mn2]	-2.93325	-2.92867
icsd-58471-10-[CuZr2]	-2.93107	-2.93083
icsd-58607-01-[Au2Ti]	-2.93085	-2.93088
icsd-652553-01-[AlCr2-MoSi2]	-2.93081	-2.93086
icsd-181788-01-[NaCl]	-2.93046	-2.93043
icsd-42472-01-[CoO]	-2.93046	-2.93025
icsd-635060-01-[Fersilicite-FeSi]	-2.93043	-2.93038
icsd-105726-01-[Pd5Ti3]	-2.92994	-2.93005
icsd-629380-01-[Al3Os2]	-2.92135	-2.92096
icsd-629380-10-[Al3Os2]	-2.92018	-2.92018
icsd-105521-10-[Al5W]	-2.91739	-2.91799
icsd-611618-01-[TiAs]	-2.90583	-2.90582
icsd-618702-01-[ScTe]	-2.90581	-2.90582
icsd-16504-10-[CrSi2]	-2.90219	-2.90269
icsd-409859-10-[La2Sb]	-2.90137	-2.90088
icsd-167735-01-[Ru2B3]	-2.8954	-2.89522
icsd-150584-10-[Fe13Ge3]	-2.89318	-2.89509
icsd-103995-01-[Ga3Ti2]	-2.89261	-2.89276
icsd-58745-01-[Fe6Ge6Mg]	-2.88724	-2.88795
icsd-105726-10-[Pd5Ti3]	-2.88388	-2.88352
icsd-168897-01-[LaI]	-2.88061	-2.88036
icsd-626692-01-[Nickeline-NiAs]	-2.88061	-2.88036
icsd-611176-10-[Fe2P]	-2.86522	-2.86808
icsd-640726-10-[CuSmP2]	-2.84378	-2.84383
icsd-643301-01-[Au3Cd]	-2.8435	-2.84391
icsd-416747-01-[Al3Zr]	-2.84345	-2.84389
icsd-69199-01-[U3Si]	-2.84118	-2.84065
icsd-609153-01-[AlPt3]	-2.84118	-2.84068
icsd-648572-01-[CuInPt2]	-2.84116	-2.84199
icsd-99787-10-[Fe3Pt]	-2.84116	-2.84199
icsd-181127-10-[Auricupride-AuCu3]	-2.84116	-2.84199
icsd-420250-01-[LiPd2Tl]	-2.84085	-2.84126
icsd-105191-01-[Al3Ti]	-2.84085	-2.84127
icsd-73839-10-[Ni3S2]	-2.83842	-2.83885
icsd-59586-01-[Pd5Th3]	-2.83756	-2.83764
icsd-55492-01-[BaPt]	-2.83686	-2.8371
icsd-102712-01-[CoU]	-2.83302	-2.83324
icsd-155842-10-[Co5Fe11]	-2.82803	-2.82238
icsd-189695-01-[CuHg2Ti]	-2.82452	-2.82511
icsd-188260-10-[Heusler-AlCu2Mn]	-2.82452	-2.82511
icsd-188260-01-[Heusler-AlCu2Mn]	-2.81759	-2.81712
icsd-189695-10-[CuHg2Ti]	-2.81759	-2.81712
icsd-611457-01-[NbAs]	-2.81645	-2.81462
icsd-105636-01-[PbU]	-2.81645	-2.81462
icsd-659856-01-[LiPt]	-2.807	-2.80714
icsd-644708-01-[WC]	-2.807	-2.80714
icsd-105948-10-[InNi2]	-2.80589	-2.80571
icsd-161133-01-[Fe2Si(HT)]	-2.80589	-2.80571
icsd-262070-01-[AlLi(hP8)]	-2.80476	-2.80457
icsd-16504-01-[CrSi2]	-2.79653	-2.79658
icsd-635208-01-[CoGa3]	-2.79585	-2.79962
icsd-655706-10-[Cu2Te(HT)]	-2.79551	-2.79598
icsd-655706-01-[Cu2Te(HT)]	-2.79437	-2.79444
icsd-106325-01-[BiIn]	-2.79267	-2.79277
icsd-59508-01-[AuCu]	-2.79262	-2.7933
icsd-633467-01-[FeSe(tP2)]	-2.79262	-2.7933
icsd-108707-01-[HgMn]	-2.79262	-2.7933
icsd-42428-01-[Fe3Pt]	-2.79245	-2.79358
icsd-639227-01-[Si2U3]	-2.78744	-2.78793
icsd-650527-01-[CsCl]	-2.78261	-2.78285
icsd-625334-01-[Laves(2H)-MgZn2]	-2.70652	-2.70688
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.70392	-2.70414
icsd-5258-10-[FeSi2]	-2.64142	-2.64007
icsd-240119-01-[AlLi]	-2.59915	-2.59853
icsd-103775-01-[NaTl]	-2.59907	-2.59831
icsd-424636-01-[MnGa4]	-2.39751	-2.39742
icsd-108762-01-[Hg4Pt]	-2.39751	-2.39742
icsd-639148-01-[NiHg4]	-2.39751	-2.39742
icsd-246555-10-[Co2Nd]	-2.37006	-2.37028

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.776	6.697	6.697	6.697	90.0	90.0	90.0
DFT	18.735	6.693	6.693	6.693	90.0	90.0	90.0

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

1	2	3	4	5	6
24299.9	-10727.9	138504.2	3229.2	8552.8	-26209.4
-10727.9	11713.1	-40706.3	-18722.7	-16024.1	3265.2
138504.2	-40706.3	44877.4	1849.9	25661.0	27196.6
3229.2	-18722.7	1849.9	-85.6	0.0	0.0
8552.8	-16024.1	25661.0	0.0	-40813.8	0.0
-26209.4	3265.2	27196.6	0.0	0.0	-85.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.234	5.785	5.785	5.01	90.0	90.0	149.37
DFT	15.035	4.503	4.503	5.137	90.0	90.0	120.0

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

1	2	3	4	5	6
113.6	53.4	8.0	0.0	0.0	-6.5
53.4	94.8	37.7	0.0	0.0	1.0
8.0	37.7	112.8	0.0	0.0	8.8
0.0	0.0	0.0	59.3	0.4	0.0
0.0	0.0	0.0	0.4	57.9	0.0
-6.5	1.0	8.8	0.0	0.0	21.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.928	4.039	4.039	3.288	90.0	90.0	135.11
DFT	18.886	3.364	3.364	3.853	90.0	90.0	120.0

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

1	2	3	4	5	6
108.5	42.5	55.9	0.0	0.0	-11.3
42.5	102.0	45.5	0.0	0.0	8.1
55.9	45.5	44.3	0.0	0.0	-5.2
0.0	0.0	0.0	-5.9	0.8	0.0
0.0	0.0	0.0	0.8	-7.6	0.0
-11.3	8.1	-5.2	0.0	0.0	31.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.244	5.837	5.837	3.594	90.0	90.0	90.0
DFT	12.282	5.81	5.81	3.639	90.0	90.0	90.0

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

1	2	3	4	5	6
205.8	84.1	56.1	0.0	0.0	44.9
84.1	143.1	46.5	0.0	0.0	-36.8
56.1	46.5	115.4	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	0.0
44.9	-36.8	0.0	0.0	0.0	-26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.055	4.443	4.443	9.749	90.0	90.0	90.0
DFT	23.801	4.428	4.428	9.71	90.0	90.0	90.0

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

1	2	3	4	5	6
-161.4	253.0	33.5	0.0	0.0	0.0
253.0	-161.3	33.5	0.0	0.0	0.0
33.5	33.5	37.2	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	3.1	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.28	3.319	3.319	3.319	90.0	90.0	90.0
DFT	18.275	3.319	3.319	3.319	90.0	90.0	90.0

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

1	2	3	4	5	6
70.6	67.7	67.7	0.0	0.0	0.0
67.7	70.6	67.7	0.0	0.0	0.0
67.7	67.7	70.6	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.097	3.742	3.742	3.742	90.0	90.0	90.0
DFT	13.126	3.745	3.745	3.745	90.0	90.0	90.0

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

1	2	3	4	5	6
201.3	32.9	32.9	0.0	0.0	0.0
32.9	201.3	32.9	0.0	0.0	0.0
32.9	32.9	201.3	0.0	0.0	0.0
0.0	0.0	0.0	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.0
0.0	0.0	0.0	0.0	0.0	1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.468	3.616	3.616	7.099	90.0	90.0	90.0
DFT	14.312	3.723	3.723	6.194	90.0	90.0	90.0

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

1	2	3	4	5	6
134.2	-2.0	48.2	0.0	0.0	0.0
-2.0	134.2	48.2	0.0	0.0	0.0
48.2	48.2	110.5	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	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.968	6.397	3.799	16.525	90.0	90.0	72.73
DFT	24.026	4.426	4.426	19.626	90.0	90.0	90.0

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

1	2	3	4	5	6
60.6	31.7	30.4	0.0	0.0	0.3
31.7	50.5	32.4	0.0	0.0	-3.8
30.4	32.4	69.9	0.0	0.0	0.7
0.0	0.0	0.0	17.6	5.4	0.0
0.0	0.0	0.0	5.4	1.8	0.0
0.3	-3.8	0.7	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.323	5.273	5.273	5.273	90.0	90.0	90.0
DFT	18.334	5.274	5.274	5.274	90.0	90.0	90.0

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

1	2	3	4	5	6
161.6	15.4	15.4	0.0	0.0	0.0
15.4	161.6	15.4	0.0	0.0	0.0
15.4	15.4	161.6	0.0	0.0	0.0
0.0	0.0	0.0	5.5	0.0	0.0
0.0	0.0	0.0	0.0	5.5	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.524	6.943	6.943	3.636	90.0	90.0	90.0
DFT	17.559	6.937	6.937	3.649	90.0	90.0	90.0

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

1	2	3	4	5	6
62319.8	149681.2	-10969.3	39492.2	0.0	-68375.9
149681.2	51.0	39.5	84364.3	0.0	0.0
-10969.3	39.5	72.8	55498.9	0.0	0.0
39492.2	84364.3	55498.9	-7.1	0.0	0.0
0.0	0.0	0.0	0.0	17.6	0.0
-68375.9	0.0	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.912	6.613	9.078	4.187	91.55	117.28	93.37
DFT	13.236	6.169	9.168	3.745	90.0	90.0	90.0

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

1	2	3	4	5	6
126.6	65.3	68.7	-9.1	24.0	3.5
65.3	85.9	68.1	-20.4	29.1	-10.2
68.7	68.1	149.4	-7.1	-5.4	4.4
-9.1	-20.4	-7.1	49.5	5.5	5.4
24.0	29.1	-5.4	5.5	64.8	3.3
3.5	-10.2	4.4	5.4	3.3	39.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.977	3.928	12.846	8.197	90.0	90.0	90.0
DFT	22.93	4.038	12.328	8.292	90.0	90.0	90.0

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

1	2	3	4	5	6
43.1	40.3	30.6	0.0	0.0	0.0
40.3	73.9	35.8	0.0	0.0	0.0
30.6	35.8	61.0	0.0	0.0	0.0
0.0	0.0	0.0	-31.6	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.987	4.346	4.346	6.983	90.0	90.0	90.0
DFT	21.981	4.409	4.409	6.784	90.0	90.0	90.0

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

1	2	3	4	5	6
42.6	29.1	31.6	0.0	0.0	0.0
29.1	42.6	31.6	0.0	0.0	0.0
31.6	31.6	103.1	0.0	0.0	0.0
0.0	0.0	0.0	-618.0	0.0	0.0
0.0	0.0	0.0	0.0	-618.0	0.0
0.0	0.0	0.0	0.0	0.0	34.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.292	8.278	14.338	3.41	90.0	90.0	90.0
DFT	25.272	8.432	14.618	3.28	90.0	90.0	90.0

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

1	2	3	4	5	6
77.6	44.4	58.6	0.0	0.0	0.0
44.4	77.6	58.6	0.0	0.0	0.0
58.6	58.6	73.7	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
0.0	0.0	0.0	0.0	0.0	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.259	8.307	8.307	6.762	90.0	90.0	120.0
DFT	24.371	7.746	7.746	7.504	90.0	90.0	120.0

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

1	2	3	4	5	6
56.4	47.9	50.7	0.0	0.0	0.0
47.9	56.4	50.7	0.0	0.0	0.0
50.7	50.7	60.1	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
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.731	6.831	6.831	3.659	90.0	90.0	123.99
DFT	15.561	6.637	6.637	3.671	90.0	90.0	120.0

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

1	2	3	4	5	6
50.0	28.5	18.4	0.0	0.0	11.5
28.5	62.8	23.0	0.0	0.0	-2.0
18.4	23.0	92.9	0.0	0.0	3.4
0.0	0.0	0.0	27.5	11.2	0.0
0.0	0.0	0.0	11.2	12.4	0.0
11.5	-2.0	3.4	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.008	8.691	8.691	3.311	90.0	90.0	90.0
DFT	24.331	8.54	8.54	3.336	90.0	90.0	90.0

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

1	2	3	4	5	6
34.6	30.1	36.2	0.0	0.0	0.0
30.1	34.6	36.2	0.0	0.0	0.0
36.2	36.2	77.9	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	-0.1	0.0
0.0	0.0	0.0	0.0	0.0	20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.068	4.305	4.305	11.263	90.0	90.0	120.0
DFT	15.143	4.298	4.298	11.357	90.0	90.0	120.0

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

1	2	3	4	5	6
164.3	26.0	34.2	0.0	0.0	0.0
26.0	164.3	34.2	0.0	0.0	0.0
34.2	34.2	104.8	0.0	0.0	0.0
0.0	0.0	0.0	20.8	0.0	0.0
0.0	0.0	0.0	0.0	20.8	0.0
0.0	0.0	0.0	0.0	0.0	69.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.412	6.305	3.916	8.641	90.0	90.0	108.99
DFT	22.08	5.388	5.388	7.905	90.0	90.0	120.0

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

1	2	3	4	5	6
71.7	41.0	33.6	0.0	0.0	7.9
41.0	44.0	35.4	0.0	0.0	11.5
33.6	35.4	93.1	0.0	0.0	0.8
0.0	0.0	0.0	2895.5	13064.7	0.0
0.0	0.0	0.0	13064.7	-29017.7	0.0
7.9	11.5	0.8	0.0	0.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.72	7.24	7.24	7.24	90.0	90.0	90.0
DFT	23.77	7.245	7.245	7.245	90.0	90.0	90.0

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

1	2	3	4	5	6
30.7	56.0	56.0	0.0	0.0	0.0
56.0	30.7	56.0	0.0	0.0	0.0
56.0	56.0	30.7	0.0	0.0	0.0
0.0	0.0	0.0	-34.1	0.0	0.0
0.0	0.0	0.0	0.0	-34.1	0.0
0.0	0.0	0.0	0.0	0.0	-34.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.943	4.09	4.09	9.089	90.0	90.0	120.0
DFT	23.053	4.278	4.278	8.726	90.0	90.0	120.0

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

1	2	3	4	5	6
87.3	39.0	59.2	0.0	0.0	0.0
39.0	87.3	59.2	0.0	0.0	0.0
59.2	59.2	91.9	0.0	0.0	0.0
0.0	0.0	0.0	28.8	0.0	0.0
0.0	0.0	0.0	0.0	28.8	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.811	4.567	4.567	4.567	90.0	90.0	90.0
DFT	23.862	4.57	4.57	4.57	90.0	90.0	90.0

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

1	2	3	4	5	6
54.2	57.5	57.5	0.0	0.0	0.0
57.5	54.2	57.5	0.0	0.0	0.0
57.5	57.5	54.2	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	9.7	0.0
0.0	0.0	0.0	0.0	0.0	9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.354	3.331	3.331	7.642	90.0	90.0	120.0
DFT	18.408	3.336	3.336	7.641	90.0	90.0	120.0

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

1	2	3	4	5	6
109.0	93.7	50.1	0.0	0.0	0.0
93.7	109.0	50.1	0.0	0.0	0.0
50.1	50.1	137.3	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.068	3.745	3.745	7.453	90.0	90.0	90.0
DFT	13.094	3.744	3.744	7.473	90.0	90.0	90.0

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

1	2	3	4	5	6
195.6	67.5	54.4	0.0	0.0	0.0
67.5	195.6	54.4	0.0	0.0	0.0
54.4	54.4	245.0	0.0	0.0	0.0
0.0	0.0	0.0	-150.5	0.0	0.0
0.0	0.0	0.0	0.0	-150.5	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.493	6.983	6.983	3.997	90.0	90.0	90.0
DFT	19.598	7.039	7.039	3.956	90.0	90.0	90.0

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

1	2	3	4	5	6
72.8	63.8	61.7	0.0	0.0	0.0
63.8	72.8	61.7	0.0	0.0	0.0
61.7	61.7	100.4	0.0	0.0	0.0
0.0	0.0	0.0	20.7	0.0	0.0
0.0	0.0	0.0	0.0	20.7	0.0
0.0	0.0	0.0	0.0	0.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.33	8.113	5.552	6.499	92.95	112.9	83.55
DFT	26.128	7.595	7.595	6.276	90.0	90.0	120.0

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

1	2	3	4	5	6
56.5	39.8	36.4	3.0	6.8	1.1
39.8	75.0	42.1	3.2	-1.1	-0.1
36.4	42.1	79.7	2.8	-12.1	2.1
3.0	3.2	2.8	12.3	1.9	1.2
6.8	-1.1	-12.1	1.9	15.3	-2.2
1.1	-0.1	2.1	1.2	-2.2	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.832	3.93	3.979	10.832	90.0	90.0	122.75
DFT	14.748	4.549	4.549	7.405	90.0	90.0	120.0

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

1	2	3	4	5	6
146.3	18.3	22.3	0.0	0.0	3.1
18.3	130.9	16.8	0.0	0.0	-0.6
22.3	16.8	53.9	0.0	0.0	-6.6
0.0	0.0	0.0	-50104.0	48189.4	0.0
0.0	0.0	0.0	48189.4	-46277.0	0.0
3.1	-0.6	-6.6	0.0	0.0	52.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.571	6.791	6.791	6.791	90.0	90.0	90.0
DFT	19.481	6.78	6.78	6.78	90.0	90.0	90.0

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

1	2	3	4	5	6
32.1	80.5	80.5	-169050.3	-275835.0	-275835.0
80.5	32.1	80.5	-182130.3	-169404.1	-275832.0
80.5	80.5	32.1	-166732.7	-275832.0	-169404.1
-169050.3	-182130.3	-166732.7	-271295.6	-375.4	22751.2
-275835.0	-169404.1	-275832.0	-375.4	-199800.3	0.0
-275835.0	-275832.0	-169404.1	22751.2	0.0	-199800.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.906	6.144	5.574	7.561	90.0	90.0	120.77
DFT	13.214	5.62	5.62	7.728	90.0	90.0	120.0

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

1	2	3	4	5	6
76.9	47.7	53.7	0.0	0.0	-0.8
47.7	109.5	35.9	0.0	0.0	-9.1
53.7	35.9	153.4	0.0	0.0	7.1
0.0	0.0	0.0	22.9	3.4	0.0
0.0	0.0	0.0	3.4	17.2	0.0
-0.8	-9.1	7.1	0.0	0.0	21.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.424	4.051	4.051	14.221	90.0	90.0	113.0
DFT	13.458	3.783	3.783	15.046	90.0	90.0	90.0

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

1	2	3	4	5	6
122.8	66.5	63.3	0.0	0.0	20.8
66.5	171.3	58.7	0.0	0.0	36.4
63.3	58.7	145.7	0.0	0.0	-5.4
0.0	0.0	0.0	-2.3	10.7	0.0
0.0	0.0	0.0	10.7	-11.4	0.0
20.8	36.4	-5.4	0.0	0.0	55.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.317	3.148	3.148	3.697	90.0	90.0	90.0
DFT	18.245	3.134	3.134	3.715	90.0	90.0	90.0

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

1	2	3	4	5	6
83.1	54.5	42.5	0.0	0.0	0.0
54.5	83.1	42.5	0.0	0.0	0.0
42.5	42.5	98.1	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	-5.8	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	13.457	5.994	5.994	5.994	90.0	90.0	90.0
DFT	13.372	5.981	5.981	5.981	90.0	90.0	90.0

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

1	2	3	4	5	6
51.1	121.5	121.5	0.0	-68424.2	-68424.2
121.5	51.1	121.5	0.0	-30126.9	-19988.2
121.5	121.5	51.1	0.0	-19988.2	-30126.9
0.0	0.0	0.0	-822508.1	0.0	0.0
-68424.2	-30126.9	-19988.2	0.0	-479136.8	0.0
-68424.2	-19988.2	-30126.9	0.0	0.0	-479136.8