gtinv-203 (Al-Sc-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
0.25	-0.4574	icsd-609153-10-[AlPt3]
0.25	-0.4574	icsd-648572-10-[CuInPt2]
0.25	-0.4574	icsd-69199-10-[U3Si]
0.25	-0.4574	icsd-181127-01-[Auricupride-AuCu3]
0.25	-0.4574	icsd-99787-01-[Fe3Pt]
0.3333	-0.4826	icsd-246555-01-[Co2Nd]
0.5	-0.4494	icsd-102712-01-[CoU]
0.5	-0.4494	icsd-650527-01-[CsCl]
0.6667	-0.3507	icsd-161133-10-[Fe2Si(HT)]
0.6667	-0.3507	icsd-105948-01-[InNi2]
0.75	-0.272	icsd-260285-01-[UCl3]
0.75	-0.272	icsd-104506-01-[Ni3Sn]
1.0	0.0	Sc

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-105948-01-[InNi2]	-4.30636	-4.30633
icsd-161133-10-[Fe2Si(HT)]	-4.30636	-4.30633
icsd-104506-01-[Ni3Sn]	-4.29388	-4.29267
icsd-260285-01-[UCl3]	-4.29387	-4.2926
icsd-649037-01-[Ni3Ti]	-4.27928	-4.27896
icsd-99787-10-[Fe3Pt]	-4.27477	-4.27411
icsd-648572-01-[CuInPt2]	-4.27477	-4.2741
icsd-181127-10-[Auricupride-AuCu3]	-4.27477	-4.27411
icsd-69199-01-[U3Si]	-4.27466	-4.27411
icsd-609153-01-[AlPt3]	-4.27464	-4.27411
icsd-650527-01-[CsCl]	-4.27311	-4.27343
icsd-102712-01-[CoU]	-4.27301	-4.27342
icsd-42428-01-[Fe3Pt]	-4.26959	-4.27007
icsd-106325-01-[BiIn]	-4.26958	-4.2702
icsd-108707-01-[HgMn]	-4.26944	-4.27024
icsd-59508-01-[AuCu]	-4.26944	-4.27024
icsd-633467-01-[FeSe(tP2)]	-4.26943	-4.27024
icsd-629380-10-[Al3Os2]	-4.26919	-4.2694
icsd-639879-10-[In5In4]	-4.26878	-4.26778
icsd-105726-01-[Pd5Ti3]	-4.26671	-4.26711
icsd-58607-10-[Au2Ti]	-4.26313	-4.26288
icsd-652553-10-[AlCr2-MoSi2]	-4.26311	-4.26288
icsd-58471-01-[CuZr2]	-4.26302	-4.26288
icsd-416747-01-[Al3Zr]	-4.25918	-4.25797
icsd-643301-01-[Au3Cd]	-4.25918	-4.25797
icsd-640726-10-[CuSmP2]	-4.25918	-4.25797
icsd-155842-10-[Co5Fe11]	-4.25806	-4.25635
icsd-611176-01-[Fe2P]	-4.25637	-4.25289
icsd-103995-01-[Ga3Ti2]	-4.23697	-4.23645
icsd-639227-10-[Si2U3]	-4.23255	-4.23314
icsd-420250-01-[LiPd2Tl]	-4.23229	-4.23255
icsd-105191-01-[Al3Ti]	-4.23229	-4.23255
icsd-97006-10-[InMg2]	-4.2305	-4.23142
icsd-59586-01-[Pd5Th3]	-4.21172	-4.2106
icsd-107998-10-[MoNi4]	-4.20182	-4.20115
icsd-105521-10-[Al5W]	-4.18903	-4.18802
icsd-189695-01-[CuHg2Ti]	-4.17702	-4.17532
icsd-188260-10-[Heusler-AlCu2Mn]	-4.17702	-4.17532
icsd-30446-01-[Fe2B]	-4.17547	-4.17606
icsd-246555-01-[Co2Nd]	-4.17407	-4.17406
icsd-42773-10-[IrGe4]	-4.17345	-4.17684
icsd-103995-10-[Ga3Ti2]	-4.17078	-4.17092
icsd-625334-10-[Laves(2H)-MgZn2]	-4.16823	-4.16802
icsd-409859-10-[La2Sb]	-4.15972	-4.16058
icsd-150584-10-[Fe13Ge3]	-4.15587	-4.15428
icsd-16606-10-[Nb3Te4]	-4.15057	-4.16244
icsd-629406-10-[Cu4Ti3]	-4.14877	-4.14855
icsd-610464-10-[PbClF/Cu2Sb]	-4.14543	-4.14518
icsd-611457-01-[NbAs]	-4.13825	-4.13847
icsd-105636-01-[PbU]	-4.13815	-4.13849
icsd-639879-01-[In5In4]	-4.13737	-4.13748
icsd-16504-01-[CrSi2]	-4.1301	-4.1294
icsd-167735-10-[Ru2B3]	-4.12533	-4.12562
icsd-635642-01-[Hg5Mn2]	-4.1097	-4.11041
icsd-648748-10-[Pd4Se]	-4.10766	-4.10785
icsd-69557-10-[CdI2(hP9)]	-4.09337	-4.09352
icsd-59586-10-[Pd5Th3]	-4.09295	-4.09195
icsd-99787-01-[Fe3Pt]	-4.08286	-4.08301
icsd-69199-10-[U3Si]	-4.08285	-4.08302
icsd-609153-10-[AlPt3]	-4.08285	-4.08299
icsd-648572-10-[CuInPt2]	-4.08285	-4.08301
icsd-181127-01-[Auricupride-AuCu3]	-4.08285	-4.08301
icsd-155842-01-[Co5Fe11]	-4.08055	-4.0781
icsd-629380-01-[Al3Os2]	-4.07322	-4.07328
icsd-5258-01-[FeSi2]	-4.07189	-4.07144
icsd-649037-10-[Ni3Ti]	-4.06746	-4.06756
icsd-409859-01-[La2Sb]	-4.06666	-4.06675
icsd-185626-10-[Al3Ni2]	-4.06054	-4.05991
icsd-168897-01-[LaI]	-4.05317	-4.05374
icsd-626692-01-[Nickeline-NiAs]	-4.05317	-4.05374
icsd-618702-01-[ScTe]	-4.05164	-4.05163
icsd-611618-01-[TiAs]	-4.05164	-4.05163
icsd-659806-01-[GeTe(subcell)]	-4.05158	-4.05112
icsd-639037-01-[HgIn]	-4.05158	-4.05112
icsd-52294-01-[GeTe(supercell)]	-4.05158	-4.05112
icsd-610464-01-[PbClF/Cu2Sb]	-4.04294	-4.04286
icsd-416747-10-[Al3Zr]	-4.03668	-4.03728
icsd-643301-10-[Au3Cd]	-4.03668	-4.03727
icsd-640726-01-[CuSmP2]	-4.03668	-4.03727
icsd-104506-10-[Ni3Sn]	-4.03183	-4.03151
icsd-260285-10-[UCl3]	-4.03181	-4.0315
icsd-105726-10-[Pd5Ti3]	-4.02614	-4.02592
icsd-659829-01-[Al2Li3]	-4.02583	-4.02381
icsd-644708-01-[WC]	-4.01725	-4.01692
icsd-659856-01-[LiPt]	-4.01725	-4.01692
icsd-55492-01-[BaPt]	-4.01663	-4.01659
icsd-161109-01-[CoSn]	-4.00995	-4.00823
icsd-629406-01-[Cu4Ti3]	-4.00729	-4.00605
icsd-618295-01-[MoC1-x]	-3.99703	-3.99697
icsd-635208-10-[CoGa3]	-3.99635	-4.00027
icsd-105191-10-[Al3Ti]	-3.99213	-3.99213
icsd-420250-10-[LiPd2Tl]	-3.99213	-3.99213
icsd-16606-01-[Nb3Te4]	-3.99202	-3.98846
icsd-100654-01-[BiSe]	-3.9876	-3.98763
icsd-635060-01-[Fersilicite-FeSi]	-3.98515	-3.98512
icsd-659829-10-[Al2Li3]	-3.97315	-3.97331
icsd-106786-10-[Hg2Pt]	-3.95041	-3.95163
icsd-652553-01-[AlCr2-MoSi2]	-3.94817	-3.94808
icsd-58471-10-[CuZr2]	-3.94817	-3.94808
icsd-58607-01-[Au2Ti]	-3.94817	-3.94808
icsd-638227-10-[Fluorite-CaF2]	-3.9449	-3.94498
icsd-248490-10-[Pt2Si]	-3.9449	-3.94497
icsd-169457-10-[ZrH2]	-3.94486	-3.94499
icsd-161133-01-[Fe2Si(HT)]	-3.94049	-3.93935
icsd-105948-10-[InNi2]	-3.94049	-3.93935
icsd-239-10-[Cu3Se2]	-3.92076	-3.92086
icsd-635642-10-[Hg5Mn2]	-3.90432	-3.90189
icsd-240119-01-[AlLi]	-3.89589	-3.89535
icsd-103775-01-[NaTl]	-3.89587	-3.89531
icsd-185626-01-[Al3Ni2]	-3.85827	-3.859
icsd-239-01-[Cu3Se2]	-3.84746	-3.84714
icsd-5258-10-[FeSi2]	-3.84098	-3.84096
icsd-16504-10-[CrSi2]	-3.83676	-3.83599
icsd-639227-01-[Si2U3]	-3.823	-3.82417
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.81946	-3.81927
icsd-69557-01-[CdI2(hP9)]	-3.8158	-3.81599
icsd-58745-01-[Fe6Ge6Mg]	-3.80487	-3.80181
icsd-107998-01-[MoNi4]	-3.79868	-3.79871
icsd-625334-01-[Laves(2H)-MgZn2]	-3.79142	-3.79196
icsd-246555-10-[Co2Nd]	-3.77101	-3.77128
icsd-42773-01-[IrGe4]	-3.75196	-3.75854
icsd-262070-01-[AlLi(hP8)]	-3.74721	-3.74754
icsd-188260-01-[Heusler-AlCu2Mn]	-3.72267	-3.724
icsd-189695-10-[CuHg2Ti]	-3.72267	-3.724
icsd-611176-10-[Fe2P]	-3.71899	-3.72267
icsd-655706-10-[Cu2Te(HT)]	-3.71728	-3.71681
icsd-105521-01-[Al5W]	-3.71646	-3.71633
icsd-30446-10-[Fe2B]	-3.70931	-3.70984
icsd-42472-01-[CoO]	-3.69101	-3.69105
icsd-181788-01-[NaCl]	-3.69101	-3.69109
icsd-150584-01-[Fe13Ge3]	-3.67612	-3.67612
icsd-106786-01-[Hg2Pt]	-3.67323	-3.67363
icsd-167735-01-[Ru2B3]	-3.64473	-3.64459
icsd-424636-10-[MnGa4]	-3.63201	-3.63254
icsd-108762-10-[Hg4Pt]	-3.63201	-3.63254
icsd-639148-10-[NiHg4]	-3.63201	-3.63254
icsd-73839-10-[Ni3S2]	-3.5674	-3.56571
icsd-648748-01-[Pd4Se]	-3.55322	-3.55317
icsd-97006-01-[InMg2]	-3.52159	-3.52094
icsd-638227-01-[Fluorite-CaF2]	-3.51066	-3.50993
icsd-248490-01-[Pt2Si]	-3.51066	-3.51001
icsd-169457-01-[ZrH2]	-3.51062	-3.51001
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.4972	-3.4972
icsd-58745-10-[Fe6Ge6Mg]	-3.48898	-3.4877
icsd-73839-01-[Ni3S2]	-3.48717	-3.48692
icsd-655706-01-[Cu2Te(HT)]	-3.39923	-3.39893
icsd-635208-01-[CoGa3]	-3.36938	-3.37026
icsd-639148-01-[NiHg4]	-3.10769	-3.10745
icsd-108762-01-[Hg4Pt]	-3.10769	-3.10745
icsd-424636-01-[MnGa4]	-3.10769	-3.10745

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.149	6.742	6.742	6.742	90.0	90.0	90.0
DFT	19.206	6.748	6.748	6.748	90.0	90.0	90.0

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

1	2	3	4	5	6
160.3	79.2	79.2	0.0	0.0	0.0
79.2	160.3	79.2	0.0	0.0	0.0
79.2	79.2	160.3	0.0	0.0	0.0
0.0	0.0	0.0	60.4	0.0	0.0
0.0	0.0	0.0	0.0	60.4	0.0
0.0	0.0	0.0	0.0	0.0	60.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.111	5.38	4.093	5.631	90.0	90.0	112.36
DFT	18.194	4.702	4.702	5.701	90.0	90.0	120.0

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

1	2	3	4	5	6
171.5	71.9	22.8	0.0	0.0	-11.5
71.9	159.9	51.4	0.0	0.0	17.2
22.8	51.4	157.6	0.0	0.0	-14.2
0.0	0.0	0.0	42.7	-11.2	0.0
0.0	0.0	0.0	-11.2	20.2	0.0
-11.5	17.2	-14.2	0.0	0.0	47.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.553	3.156	3.156	4.767	90.0	90.0	120.0
DFT	20.567	3.165	3.165	4.742	90.0	90.0	120.0

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

1	2	3	4	5	6
101.7	89.5	45.3	0.0	0.0	0.0
89.5	101.7	45.3	0.0	0.0	0.0
45.3	45.3	117.6	0.0	0.0	0.0
0.0	0.0	0.0	34.9	0.0	0.0
0.0	0.0	0.0	0.0	34.9	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.653	6.629	6.629	4.017	90.0	90.0	90.0
DFT	17.658	6.642	6.642	4.002	90.0	90.0	90.0

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

1	2	3	4	5	6
124.5	65.4	65.1	0.0	0.0	-7.9
65.4	124.5	65.1	0.0	0.0	7.9
65.1	65.1	127.9	0.0	0.0	0.0
0.0	0.0	0.0	57.6	0.0	0.0
0.0	0.0	0.0	0.0	57.6	0.0
-7.9	7.9	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.508	4.362	4.362	9.042	90.0	90.0	90.0
DFT	21.548	4.347	4.347	9.124	90.0	90.0	90.0

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

1	2	3	4	5	6
69.2	66.4	62.1	0.0	0.0	0.0
66.4	69.2	62.1	0.0	0.0	0.0
62.1	62.1	122.8	0.0	0.0	0.0
0.0	0.0	0.0	54.5	0.0	0.0
0.0	0.0	0.0	0.0	54.5	0.0
0.0	0.0	0.0	0.0	0.0	61.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.149	3.371	3.371	3.371	90.0	90.0	90.0
DFT	19.171	3.372	3.372	3.372	90.0	90.0	90.0

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

1	2	3	4	5	6
160.3	79.2	79.2	0.0	0.0	0.0
79.2	160.3	79.2	0.0	0.0	0.0
79.2	79.2	160.3	0.0	0.0	0.0
0.0	0.0	0.0	60.4	0.0	0.0
0.0	0.0	0.0	0.0	60.4	0.0
0.0	0.0	0.0	0.0	0.0	60.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.28	4.104	4.104	4.104	90.0	90.0	90.0
DFT	17.262	4.102	4.102	4.102	90.0	90.0	90.0

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

1	2	3	4	5	6
176.5	45.9	45.9	0.0	0.0	0.0
45.9	176.5	45.9	0.0	0.0	0.0
45.9	45.9	176.5	0.0	0.0	0.0
0.0	0.0	0.0	73.9	0.0	0.0
0.0	0.0	0.0	0.0	73.9	0.0
0.0	0.0	0.0	0.0	0.0	73.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.98	4.018	4.018	7.053	90.0	90.0	90.0
DFT	18.994	4.011	4.011	7.085	90.0	90.0	90.0

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

1	2	3	4	5	6
94.6	36.8	56.8	0.0	0.0	0.0
36.8	94.6	56.8	0.0	0.0	0.0
56.8	56.8	242.9	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	88.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.294	4.355	4.355	17.963	90.0	90.0	90.0
DFT	21.443	4.368	4.368	17.984	90.0	90.0	90.0

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

1	2	3	4	5	6
118.2	74.6	52.8	0.0	0.0	0.0
74.6	118.2	52.8	0.0	0.0	0.0
52.8	52.8	87.2	0.0	0.0	0.0
0.0	0.0	0.0	61.3	0.0	0.0
0.0	0.0	0.0	0.0	61.3	0.0
0.0	0.0	0.0	0.0	0.0	64.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.743	5.495	5.495	5.495	90.0	90.0	90.0
DFT	20.787	5.499	5.499	5.499	90.0	90.0	90.0

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

1	2	3	4	5	6
-67.8	130.5	130.6	0.0	0.0	0.0
130.5	-67.8	130.5	0.0	0.0	0.0
130.6	130.5	-67.8	0.0	0.0	0.0
0.0	0.0	0.0	-702580.3	0.0	0.0
0.0	0.0	0.0	0.0	-702580.3	0.0
0.0	0.0	0.0	0.0	0.0	-702580.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.166	7.352	7.352	3.731	90.0	90.0	90.0
DFT	20.787	7.838	7.838	3.383	90.0	90.0	90.0

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

1	2	3	4	5	6
62.5	112480.1	83.0	0.0	0.0	0.0
112480.1	224868.9	11704.3	0.0	0.0	0.0
83.0	11704.3	114.0	0.0	0.0	0.0
0.0	0.0	0.0	47.8	0.0	0.0
0.0	0.0	0.0	0.0	47.8	0.0
0.0	0.0	0.0	0.0	0.0	20.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.508	5.884	5.884	4.672	90.0	90.0	120.0
DFT	17.404	5.864	5.864	4.676	90.0	90.0	120.0

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

1	2	3	4	5	6
173.5	72.5	77.7	0.0	0.0	0.0
72.5	173.5	77.7	0.0	0.0	0.0
77.7	77.7	188.4	0.0	0.0	0.0
0.0	0.0	0.0	56.2	0.0	0.0
0.0	0.0	0.0	0.0	56.2	0.0
0.0	0.0	0.0	0.0	0.0	50.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.455	8.134	8.134	3.37	90.0	90.0	120.0
DFT	21.5	8.164	8.164	3.352	90.0	90.0	120.0

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

1	2	3	4	5	6
150.5	61.1	55.8	0.0	0.0	0.0
61.1	150.5	55.8	0.0	0.0	0.0
55.8	55.8	124.7	0.0	0.0	0.0
0.0	0.0	0.0	56.3	0.0	0.0
0.0	0.0	0.0	0.0	56.3	0.0
0.0	0.0	0.0	0.0	0.0	44.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.29	4.184	4.184	7.64	90.0	90.0	90.0
DFT	22.324	4.156	4.156	7.755	90.0	90.0	90.0

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

1	2	3	4	5	6
65.7	79.9	49.9	0.0	0.0	0.0
79.9	65.7	49.9	0.0	0.0	0.0
49.9	49.9	148.2	0.0	0.0	0.0
0.0	0.0	0.0	-9.9	0.0	0.0
0.0	0.0	0.0	0.0	-9.9	0.0
0.0	0.0	0.0	0.0	0.0	43.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.465	6.302	6.302	4.993	90.0	90.0	120.0
DFT	21.479	6.291	6.291	5.014	90.0	90.0	120.0

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

1	2	3	4	5	6
126.8	36.1	30.1	0.0	0.0	0.0
36.1	126.8	30.1	0.0	0.0	0.0
30.1	30.1	102.4	0.0	0.0	0.0
0.0	0.0	0.0	44.2	0.0	0.0
0.0	0.0	0.0	0.0	44.2	0.0
0.0	0.0	0.0	0.0	0.0	45.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.961	6.313	6.313	10.182	90.0	90.0	120.0
DFT	21.52	6.262	6.262	10.14	90.0	90.0	120.0

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

1	2	3	4	5	6
152.8	84.0	68.8	0.0	0.0	0.0
84.0	152.8	68.8	0.0	0.0	0.0
68.8	68.8	153.1	0.0	0.0	0.0
0.0	0.0	0.0	42.2	0.0	0.0
0.0	0.0	0.0	0.0	42.2	0.0
0.0	0.0	0.0	0.0	0.0	34.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.078	7.492	7.492	3.127	90.0	90.0	101.98
DFT	19.517	8.105	8.105	3.087	90.0	90.0	120.0

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

1	2	3	4	5	6
139.2	58.5	70.3	0.0	0.0	-3.3
58.5	137.1	68.8	0.0	0.0	-1.7
70.3	68.8	80.3	0.0	0.0	-3.6
0.0	0.0	0.0	30.2	-4.1	0.0
0.0	0.0	0.0	-4.1	31.9	0.0
-3.3	-1.7	-3.6	0.0	0.0	43.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.998	7.144	7.144	4.311	90.0	90.0	90.0
DFT	22.055	7.033	7.033	4.46	90.0	90.0	90.0

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

1	2	3	4	5	6
111.9	42.5	83.0	0.0	0.0	-5.1
42.5	111.9	83.0	0.0	0.0	5.1
83.0	83.0	101.9	0.0	0.0	0.0
0.0	0.0	0.0	61.6	0.0	0.0
0.0	0.0	0.0	0.0	61.6	0.0
-5.1	5.1	0.0	0.0	0.0	36.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.135	5.345	5.345	8.796	90.0	90.0	120.0
DFT	18.074	5.343	5.343	8.774	90.0	90.0	120.0

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

1	2	3	4	5	6
185.1	31.6	36.1	0.0	0.0	0.0
31.6	185.1	36.1	0.0	0.0	0.0
36.1	36.1	165.5	0.0	0.0	0.0
0.0	0.0	0.0	61.9	0.0	0.0
0.0	0.0	0.0	0.0	61.9	0.0
0.0	0.0	0.0	0.0	0.0	76.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.056	5.262	5.262	7.903	90.0	90.0	120.0
DFT	21.148	5.274	5.274	7.902	90.0	90.0	120.0

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

1	2	3	4	5	6
91.7	49.9	12.0	0.0	0.0	0.6
49.9	77.5	11.0	0.0	0.0	0.0
12.0	11.0	82.9	0.0	0.0	0.0
0.0	0.0	0.0	-264.7	0.0	0.0
0.0	0.0	0.0	0.0	-264.7	0.0
0.6	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.734	7.032	7.032	7.032	90.0	90.0	90.0
DFT	21.44	7.0	7.0	7.0	90.0	90.0	90.0

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

1	2	3	4	5	6
58.8	65.0	65.0	0.0	0.0	0.0
65.0	58.8	65.0	0.0	0.0	0.0
65.0	65.0	58.8	0.0	0.0	0.0
0.0	0.0	0.0	54.8	0.0	0.0
0.0	0.0	0.0	0.0	54.8	0.0
0.0	0.0	0.0	0.0	0.0	54.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.965	4.879	4.879	6.102	90.0	90.0	120.0
DFT	21.092	4.881	4.881	6.135	90.0	90.0	120.0

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

1	2	3	4	5	6
120.5	52.9	41.8	0.0	0.0	0.0
52.9	120.5	41.8	0.0	0.0	0.0
41.8	41.8	153.7	0.0	0.0	0.0
0.0	0.0	0.0	50.9	0.0	0.0
0.0	0.0	0.0	0.0	50.9	0.0
0.0	0.0	0.0	0.0	0.0	33.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.331	4.402	4.402	4.402	90.0	90.0	90.0
DFT	21.413	4.408	4.408	4.408	90.0	90.0	90.0

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

1	2	3	4	5	6
96.6	48.8	48.8	0.0	0.0	0.0
48.8	96.6	48.8	0.0	0.0	0.0
48.8	48.8	96.6	0.0	0.0	0.0
0.0	0.0	0.0	51.1	0.0	0.0
0.0	0.0	0.0	0.0	51.1	0.0
0.0	0.0	0.0	0.0	0.0	51.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.397	3.071	3.071	8.23	90.0	90.0	90.0
DFT	20.475	3.191	3.191	9.288	90.0	90.0	120.0

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

1	2	3	4	5	6
178.8	52.6	76.5	0.0	0.0	0.0
52.6	178.8	76.5	0.0	0.0	0.0
76.5	76.5	81.6	0.0	0.0	0.0
0.0	0.0	0.0	81.2	0.0	0.0
0.0	0.0	0.0	0.0	81.2	0.0
0.0	0.0	0.0	0.0	0.0	62.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.779	4.025	4.025	8.78	90.0	90.0	90.0
DFT	17.784	4.018	4.018	8.811	90.0	90.0	90.0

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

1	2	3	4	5	6
148.2	47.7	57.8	0.0	0.0	0.0
47.7	148.2	57.8	0.0	0.0	0.0
57.8	57.8	219.1	0.0	0.0	0.0
0.0	0.0	0.0	64.6	0.0	0.0
0.0	0.0	0.0	0.0	64.6	0.0
0.0	0.0	0.0	0.0	0.0	103.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.613	7.467	7.467	3.877	90.0	90.0	90.0
DFT	21.194	7.777	7.777	3.504	90.0	90.0	90.0

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

1	2	3	4	5	6
162.1	77.9	86.9	0.0	0.0	0.0
77.9	162.1	86.9	0.0	0.0	0.0
86.9	86.9	97.9	0.0	0.0	0.0
0.0	0.0	0.0	60.0	0.0	0.0
0.0	0.0	0.0	0.0	60.0	0.0
0.0	0.0	0.0	0.0	0.0	52.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.863	5.621	5.621	9.588	90.0	90.0	120.0
DFT	21.375	5.637	5.637	9.321	90.0	90.0	120.0

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

1	2	3	4	5	6
102.7	66.2	53.2	0.0	0.0	0.0
66.2	102.7	53.2	0.0	0.0	0.0
53.2	53.2	175.2	0.0	0.0	0.0
0.0	0.0	0.0	34.4	0.0	0.0
0.0	0.0	0.0	0.0	34.4	0.0
0.0	0.0	0.0	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.995	5.463	4.599	7.502	90.0	90.0	114.89
DFT	19.459	5.158	5.158	7.601	90.0	90.0	120.0

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

1	2	3	4	5	6
137.7	65.7	45.5	0.0	0.0	-12.3
65.7	134.9	46.2	0.0	0.0	10.5
45.5	46.2	117.3	0.0	0.0	-1.0
0.0	0.0	0.0	-80681.6	-233085.3	0.0
0.0	0.0	0.0	-233085.3	-385606.9	0.0
-12.3	10.5	-1.0	0.0	0.0	30.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.383	6.769	6.769	6.769	90.0	90.0	90.0
DFT	19.359	6.766	6.766	6.766	90.0	90.0	90.0

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

1	2	3	4	5	6
51.7	91.7	91.7	0.0	0.0	0.0
91.7	51.7	91.7	0.0	0.0	0.0
91.7	91.7	51.7	0.0	0.0	0.0
0.0	0.0	0.0	-41.5	0.0	0.0
0.0	0.0	0.0	0.0	-41.5	0.0
0.0	0.0	0.0	0.0	0.0	-41.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.45	5.863	5.863	9.379	90.0	90.0	120.0
DFT	17.297	5.854	5.854	9.325	90.0	90.0	120.0

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

1	2	3	4	5	6
173.1	67.8	46.9	0.0	0.0	0.0
67.8	173.1	46.9	0.0	0.0	0.0
46.9	46.9	157.2	0.0	0.0	0.0
0.0	0.0	0.0	72.6	0.0	0.0
0.0	0.0	0.0	0.0	72.6	0.0
0.0	0.0	0.0	0.0	0.0	52.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.454	4.036	4.036	17.147	90.0	90.0	90.0
DFT	17.547	4.041	4.041	17.194	90.0	90.0	90.0

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

1	2	3	4	5	6
150.1	33.2	34.6	0.0	0.0	0.0
33.2	150.1	34.6	0.0	0.0	0.0
34.6	34.6	156.9	0.0	0.0	0.0
0.0	0.0	0.0	64.2	0.0	0.0
0.0	0.0	0.0	0.0	64.2	0.0
0.0	0.0	0.0	0.0	0.0	97.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.397	3.071	3.071	4.115	90.0	90.0	90.0
DFT	19.36	3.102	3.102	4.025	90.0	90.0	90.0

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

1	2	3	4	5	6
178.8	52.6	76.5	0.0	0.0	0.0
52.6	178.8	76.5	0.0	0.0	0.0
76.5	76.5	81.6	0.0	0.0	0.0
0.0	0.0	0.0	81.2	0.0	0.0
0.0	0.0	0.0	0.0	81.2	0.0
0.0	0.0	0.0	0.0	0.0	62.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.926	6.595	6.595	6.595	90.0	90.0	90.0
DFT	17.958	6.599	6.599	6.599	90.0	90.0	90.0

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

1	2	3	4	5	6
64.6	111.7	111.7	0.0	0.0	0.0
111.7	64.6	111.7	0.0	0.0	0.0
111.7	111.7	64.6	0.0	0.0	0.0
0.0	0.0	0.0	20.6	0.0	0.0
0.0	0.0	0.0	0.0	20.6	0.0
0.0	0.0	0.0	0.0	0.0	20.6