gtinv-182 (Al-Si-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
1.0	0.0	Si

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-167735-10-[Ru2B3]	-3.99999	-4.00032
icsd-42773-10-[IrGe4]	-3.97372	-3.98118
icsd-648748-10-[Pd4Se]	-3.96694	-3.96817
icsd-97006-10-[InMg2]	-3.9644	-3.96368
icsd-107998-10-[MoNi4]	-3.95984	-3.96161
icsd-105521-10-[Al5W]	-3.93614	-3.93539
icsd-635642-01-[Hg5Mn2]	-3.92437	-3.90544
icsd-58745-01-[Fe6Ge6Mg]	-3.92255	-3.92639
icsd-106786-10-[Hg2Pt]	-3.91844	-3.919
icsd-169457-10-[ZrH2]	-3.91629	-3.9156
icsd-150584-10-[Fe13Ge3]	-3.91144	-3.90529
icsd-104506-01-[Ni3Sn]	-3.90737	-3.90785
icsd-260285-01-[UCl3]	-3.90731	-3.90794
icsd-643301-01-[Au3Cd]	-3.90284	-3.89926
icsd-640726-10-[CuSmP2]	-3.90283	-3.89927
icsd-416747-01-[Al3Zr]	-3.90282	-3.89928
icsd-649037-01-[Ni3Ti]	-3.90098	-3.89842
icsd-609153-01-[AlPt3]	-3.89858	-3.89912
icsd-69199-01-[U3Si]	-3.89858	-3.89913
icsd-181127-10-[Auricupride-AuCu3]	-3.89851	-3.89825
icsd-99787-10-[Fe3Pt]	-3.89851	-3.89826
icsd-648572-01-[CuInPt2]	-3.89851	-3.89825
icsd-420250-01-[LiPd2Tl]	-3.8961	-3.89541
icsd-105191-01-[Al3Ti]	-3.8961	-3.89541
icsd-239-10-[Cu3Se2]	-3.88927	-3.88894
icsd-185626-10-[Al3Ni2]	-3.88308	-3.88547
icsd-5258-01-[FeSi2]	-3.87034	-3.87102
icsd-16504-01-[CrSi2]	-3.86545	-3.86683
icsd-155842-10-[Co5Fe11]	-3.86227	-3.86613
icsd-58607-10-[Au2Ti]	-3.85922	-3.85877
icsd-58471-01-[CuZr2]	-3.85921	-3.85869
icsd-652553-10-[AlCr2-MoSi2]	-3.85907	-3.85875
icsd-611176-01-[Fe2P]	-3.85688	-3.86029
icsd-188260-10-[Heusler-AlCu2Mn]	-3.8546	-3.8553
icsd-189695-01-[CuHg2Ti]	-3.8546	-3.8553
icsd-409859-10-[La2Sb]	-3.85194	-3.85179
icsd-610464-10-[PbClF/Cu2Sb]	-3.84918	-3.84945
icsd-59586-01-[Pd5Th3]	-3.83801	-3.83751
icsd-105726-01-[Pd5Ti3]	-3.83716	-3.83808
icsd-69557-10-[CdI2(hP9)]	-3.83359	-3.83436
icsd-629380-10-[Al3Os2]	-3.82462	-3.82511
icsd-103995-01-[Ga3Ti2]	-3.82367	-3.82395
icsd-625334-01-[Laves(2H)-MgZn2]	-3.82217	-3.82133
icsd-655706-10-[Cu2Te(HT)]	-3.81509	-3.81531
icsd-246555-10-[Co2Nd]	-3.80387	-3.80371
icsd-30446-01-[Fe2B]	-3.79495	-3.79409
icsd-629406-10-[Cu4Ti3]	-3.79436	-3.79427
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.794	-3.79415
icsd-16606-01-[Nb3Te4]	-3.79385	-3.79827
icsd-55492-01-[BaPt]	-3.7932	-3.79246
icsd-161133-10-[Fe2Si(HT)]	-3.79109	-3.79107
icsd-105948-01-[InNi2]	-3.79109	-3.79107
icsd-248490-10-[Pt2Si]	-3.78992	-3.78891
icsd-638227-10-[Fluorite-CaF2]	-3.78992	-3.78937
icsd-73839-10-[Ni3S2]	-3.78722	-3.78648
icsd-639879-10-[In5In4]	-3.77684	-3.77531
icsd-106325-01-[BiIn]	-3.77047	-3.77066
icsd-108707-01-[HgMn]	-3.77037	-3.77011
icsd-59508-01-[AuCu]	-3.77036	-3.77012
icsd-633467-01-[FeSe(tP2)]	-3.77036	-3.77012
icsd-42428-01-[Fe3Pt]	-3.77018	-3.77053
icsd-105636-01-[PbU]	-3.76494	-3.76468
icsd-611457-01-[NbAs]	-3.76494	-3.76468
icsd-639148-10-[NiHg4]	-3.76428	-3.76421
icsd-108762-10-[Hg4Pt]	-3.76428	-3.76421
icsd-424636-10-[MnGa4]	-3.76428	-3.76421
icsd-102712-01-[CoU]	-3.75716	-3.76061
icsd-659829-01-[Al2Li3]	-3.75525	-3.75802
icsd-185626-01-[Al3Ni2]	-3.75399	-3.76129
icsd-639037-01-[HgIn]	-3.74605	-3.74689
icsd-659806-01-[GeTe(subcell)]	-3.74605	-3.74689
icsd-52294-01-[GeTe(supercell)]	-3.74604	-3.74689
icsd-100654-01-[BiSe]	-3.74508	-3.74546
icsd-635060-01-[Fersilicite-FeSi]	-3.74473	-3.744
icsd-618702-01-[ScTe]	-3.74182	-3.74198
icsd-611618-01-[TiAs]	-3.74182	-3.74199
icsd-659856-01-[LiPt]	-3.73861	-3.73843
icsd-644708-01-[WC]	-3.73861	-3.73841
icsd-239-01-[Cu3Se2]	-3.73779	-3.73864
icsd-626692-01-[Nickeline-NiAs]	-3.73715	-3.73693
icsd-168897-01-[LaI]	-3.73709	-3.73696
icsd-650527-01-[CsCl]	-3.72238	-3.7209
icsd-618295-01-[MoC1-x]	-3.71324	-3.71271
icsd-629406-01-[Cu4Ti3]	-3.70928	-3.70864
icsd-16606-10-[Nb3Te4]	-3.7077	-3.71056
icsd-103995-10-[Ga3Ti2]	-3.70431	-3.70352
icsd-42472-01-[CoO]	-3.69952	-3.70105
icsd-181788-01-[NaCl]	-3.69949	-3.70123
icsd-639879-01-[In5In4]	-3.69844	-3.69794
icsd-639227-10-[Si2U3]	-3.69574	-3.69588
icsd-639227-01-[Si2U3]	-3.695	-3.69578
icsd-629380-01-[Al3Os2]	-3.69184	-3.69226
icsd-635208-10-[CoGa3]	-3.67927	-3.67869
icsd-73839-01-[Ni3S2]	-3.6773	-3.7042
icsd-409859-01-[La2Sb]	-3.67575	-3.67723
icsd-105726-10-[Pd5Ti3]	-3.67225	-3.67245
icsd-240119-01-[AlLi]	-3.67035	-3.6692
icsd-103775-01-[NaTl]	-3.67004	-3.66913
icsd-262070-01-[AlLi(hP8)]	-3.6666	-3.6679
icsd-58471-10-[CuZr2]	-3.65847	-3.65916
icsd-58607-01-[Au2Ti]	-3.6584	-3.65916
icsd-652553-01-[AlCr2-MoSi2]	-3.6584	-3.65916
icsd-610464-01-[PbClF/Cu2Sb]	-3.65691	-3.65513
icsd-59586-10-[Pd5Th3]	-3.65054	-3.6544
icsd-16504-10-[CrSi2]	-3.6469	-3.64681
icsd-611176-10-[Fe2P]	-3.64464	-3.64594
icsd-30446-10-[Fe2B]	-3.64255	-3.64308
icsd-69557-01-[CdI2(hP9)]	-3.64218	-3.64255
icsd-105948-10-[InNi2]	-3.63746	-3.6378
icsd-161133-01-[Fe2Si(HT)]	-3.63746	-3.6378
icsd-106786-01-[Hg2Pt]	-3.63305	-3.63348
icsd-155842-01-[Co5Fe11]	-3.61572	-3.60608
icsd-659829-10-[Al2Li3]	-3.61159	-3.61047
icsd-169457-01-[ZrH2]	-3.60936	-3.60883
icsd-638227-01-[Fluorite-CaF2]	-3.60935	-3.60831
icsd-248490-01-[Pt2Si]	-3.60931	-3.60888
icsd-643301-10-[Au3Cd]	-3.60279	-3.60105
icsd-416747-10-[Al3Zr]	-3.60274	-3.60106
icsd-640726-01-[CuSmP2]	-3.60273	-3.60106
icsd-105191-10-[Al3Ti]	-3.6	-3.59972
icsd-420250-10-[LiPd2Tl]	-3.6	-3.59972
icsd-609153-10-[AlPt3]	-3.59771	-3.59828
icsd-181127-01-[Auricupride-AuCu3]	-3.5977	-3.59839
icsd-648572-10-[CuInPt2]	-3.5977	-3.59839
icsd-99787-01-[Fe3Pt]	-3.5977	-3.59796
icsd-69199-10-[U3Si]	-3.59769	-3.59825
icsd-649037-10-[Ni3Ti]	-3.58964	-3.58922
icsd-260285-10-[UCl3]	-3.57877	-3.57828
icsd-104506-10-[Ni3Sn]	-3.57846	-3.57864
icsd-107998-01-[MoNi4]	-3.56689	-3.56646
icsd-161109-01-[CoSn]	-3.56425	-3.56397
icsd-655706-01-[Cu2Te(HT)]	-3.54201	-3.54275
icsd-635642-10-[Hg5Mn2]	-3.53884	-3.53917
icsd-105521-01-[Al5W]	-3.53335	-3.53322
icsd-167735-01-[Ru2B3]	-3.53069	-3.53105
icsd-5258-10-[FeSi2]	-3.51625	-3.51793
icsd-188260-01-[Heusler-AlCu2Mn]	-3.50879	-3.50968
icsd-189695-10-[CuHg2Ti]	-3.50879	-3.50968
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.50345	-3.50236
icsd-42773-01-[IrGe4]	-3.49731	-3.49657
icsd-648748-01-[Pd4Se]	-3.49285	-3.4943
icsd-97006-01-[InMg2]	-3.47051	-3.47048
icsd-150584-01-[Fe13Ge3]	-3.46998	-3.46792
icsd-625334-10-[Laves(2H)-MgZn2]	-3.42722	-3.4262
icsd-635208-01-[CoGa3]	-3.41922	-3.40707
icsd-246555-01-[Co2Nd]	-3.38979	-3.39138
icsd-58745-10-[Fe6Ge6Mg]	-3.32372	-3.33352
icsd-424636-01-[MnGa4]	-3.30486	-3.30501
icsd-108762-01-[Hg4Pt]	-3.30486	-3.30501
icsd-639148-01-[NiHg4]	-3.30486	-3.30501

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.663	6.305	6.305	6.305	90.0	90.0	90.0
DFT	15.764	6.318	6.318	6.318	90.0	90.0	90.0

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

1	2	3	4	5	6
88.9	87.1	87.1	0.0	0.0	0.0
87.1	88.9	87.1	0.0	0.0	0.0
87.1	87.1	88.9	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.84	5.538	5.538	5.323	90.0	90.0	141.76
DFT	16.132	4.524	4.524	5.46	90.0	90.0	120.0

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

1	2	3	4	5	6
111.3	72.5	63.7	0.0	0.0	20.0
72.5	132.0	64.8	0.0	0.0	-11.8
63.7	64.8	151.2	0.0	0.0	0.5
0.0	0.0	0.0	15.4	1.1	0.0
0.0	0.0	0.0	1.1	12.6	0.0
20.0	-11.8	0.5	0.0	0.0	32.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.44	2.786	2.786	4.592	90.0	90.0	120.0
DFT	15.41	2.784	2.784	4.591	90.0	90.0	120.0

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

1	2	3	4	5	6
106.6	76.7	70.5	0.0	0.0	0.0
76.7	106.6	70.5	0.0	0.0	0.0
70.5	70.5	130.0	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.856	6.346	6.346	3.937	90.0	90.0	90.0
DFT	15.979	6.312	6.312	4.011	90.0	90.0	90.0

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

1	2	3	4	5	6
107.3	64.4	72.8	0.0	0.0	-3.1
64.4	107.3	72.8	0.0	0.0	3.1
72.8	72.8	108.1	0.0	0.0	0.0
0.0	0.0	0.0	30.7	0.0	0.0
0.0	0.0	0.0	0.0	30.7	0.0
-3.1	3.1	0.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.972	3.766	3.766	8.445	90.0	90.0	90.0
DFT	14.897	3.791	3.791	8.291	90.0	90.0	90.0

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

1	2	3	4	5	6
94.9	133.2	73.0	0.0	0.0	0.0
133.2	94.9	73.0	0.0	0.0	0.0
73.0	73.0	78.5	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	47.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.97	3.173	3.173	3.173	90.0	90.0	90.0
DFT	15.737	3.157	3.157	3.157	90.0	90.0	90.0

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

1	2	3	4	5	6
38.9	104.4	104.4	0.0	0.0	0.0
104.4	38.9	104.4	0.0	0.0	0.0
104.4	104.4	38.9	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.852	3.988	3.988	3.988	90.0	90.0	90.0
DFT	15.91	3.993	3.993	3.993	90.0	90.0	90.0

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

1	2	3	4	5	6
82.7	66.8	66.8	0.0	0.0	0.0
66.8	82.7	66.8	0.0	0.0	0.0
66.8	66.8	82.7	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	0.0
0.0	0.0	0.0	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.634	3.849	3.849	6.737	90.0	90.0	90.0
DFT	16.562	3.856	3.856	6.682	90.0	90.0	90.0

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

1	2	3	4	5	6
122.7	82.1	76.1	0.0	0.0	0.0
82.1	122.7	76.1	0.0	0.0	0.0
76.1	76.1	128.5	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	42.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.791	3.955	3.955	15.129	90.0	90.0	90.0
DFT	14.89	3.81	3.81	16.411	90.0	90.0	90.0

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

1	2	3	4	5	6
79.5	96.6	94.8	0.0	0.0	0.0
96.6	79.5	94.8	0.0	0.0	0.0
94.8	94.8	117.0	0.0	0.0	0.0
0.0	0.0	0.0	18.9	0.0	0.0
0.0	0.0	0.0	0.0	18.9	0.0
0.0	0.0	0.0	0.0	0.0	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.998	5.142	5.142	5.142	90.0	90.0	90.0
DFT	16.046	5.045	5.045	5.045	90.0	90.0	90.0

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

1	2	3	4	5	6
-445.4	328.3	334.1	0.0	0.0	0.0
328.3	-493.2	350.8	0.0	0.0	0.0
334.1	350.8	-509.9	0.0	0.0	0.0
0.0	0.0	0.0	-17365.4	0.0	-17378.6
0.0	0.0	0.0	0.0	-17365.4	8689.3
0.0	0.0	0.0	-17378.6	8689.3	-17365.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.505	7.631	7.631	2.835	90.0	90.0	90.0
DFT	16.351	7.559	7.559	2.861	90.0	90.0	90.0

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

1	2	3	4	5	6
86.8	105.3	71.8	0.0	0.0	0.0
105.3	86.8	71.8	0.0	0.0	0.0
71.8	71.8	126.3	0.0	0.0	0.0
0.0	0.0	0.0	20.0	0.0	0.0
0.0	0.0	0.0	0.0	20.0	0.0
0.0	0.0	0.0	0.0	0.0	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.166	5.59	9.683	4.779	90.0	90.0	90.0
DFT	16.035	5.628	9.703	4.699	90.0	90.0	90.0

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

1	2	3	4	5	6
115.9	78.7	63.0	0.0	0.0	0.0
78.7	115.9	63.0	0.0	0.0	0.0
63.0	63.0	112.6	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	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.477	2.713	14.88	7.409	90.0	82.6	90.0
DFT	15.741	2.827	14.351	6.985	90.0	90.0	90.0

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

1	2	3	4	5	6
139.1	60.6	57.5	0.0	-1.9	0.0
60.6	104.8	79.4	0.0	-10.1	0.0
57.5	79.4	118.0	0.0	-1.1	0.0
0.0	0.0	0.0	14.0	0.0	-4.7
-1.9	-10.1	-1.1	0.0	7.4	0.0
0.0	0.0	0.0	-4.7	0.0	-12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.12	3.623	3.623	7.369	90.0	90.0	90.0
DFT	15.984	3.569	3.569	7.528	90.0	90.0	90.0

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

1	2	3	4	5	6
150.3	109.2	78.7	0.0	0.0	0.3
109.2	150.3	78.7	0.0	0.0	0.3
78.7	78.7	93.1	0.0	0.0	0.0
0.0	0.0	0.0	-313646.5	0.0	0.0
0.0	0.0	0.0	0.0	-313646.5	0.0
0.3	0.3	0.0	0.0	0.0	48.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.839	5.322	5.342	5.804	117.4	76.64	120.13
DFT	14.842	5.424	5.424	4.66	90.0	90.0	120.0

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

1	2	3	4	5	6
211.4	123.4	51.5	0.0	0.0	3.5
123.4	206.9	48.9	0.0	0.0	0.4
51.5	48.9	294.4	0.0	0.0	2.3
0.0	0.0	0.0	37.5	1.6	0.4
0.0	0.0	0.0	1.6	39.3	8.8
3.5	0.4	2.3	0.4	8.8	44.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.921	5.466	5.466	9.227	90.0	90.0	120.0
DFT	14.81	5.476	5.476	9.126	90.0	90.0	120.0

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

1	2	3	4	5	6
425609.6	104862.3	229698.0	0.0	-291455.8	212976.3
104862.3	112.1	73.0	0.0	-134360.2	76384.5
229698.0	73.0	124.6	0.0	-271119.0	225194.6
0.0	0.0	0.0	-2.6	-0.5	0.0
-291455.8	-134360.2	-271119.0	-0.5	10.5	-132633.3
212976.3	76384.5	225194.6	0.0	-132633.3	-65786.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.037	2.799	13.598	7.585	90.0	90.0	90.0
DFT	15.807	2.818	13.28	7.602	90.0	90.0	90.0

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

1	2	3	4	5	6
-72648.7	-68449.9	-39215.7	15081.4	0.0	36379.4
-68449.9	81.6	-68429.1	41113.9	0.0	68509.8
-39215.7	-68429.1	-5687.3	7774.9	0.0	2896.9
15081.4	41113.9	7774.9	-5381.7	0.0	2692.7
0.0	0.0	0.0	0.0	13.3	2.4
36379.4	68509.8	2896.9	2692.7	2.4	18.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.281	6.794	6.794	3.31	90.0	90.0	90.0
DFT	15.078	6.812	6.812	3.249	90.0	90.0	90.0

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

1	2	3	4	5	6
66.2	51.2	57.8	0.0	0.0	-7.5
51.2	66.2	57.8	0.0	0.0	7.5
57.8	57.8	108.2	0.0	0.0	0.0
0.0	0.0	0.0	34.5	0.0	0.0
0.0	0.0	0.0	0.0	34.5	0.0
-7.5	7.5	0.0	0.0	0.0	-7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.582	6.409	6.409	7.773	90.0	90.0	144.15
DFT	17.289	5.33	5.33	8.432	90.0	90.0	120.0

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

1	2	3	4	5	6
96.7	70.7	70.7	0.0	0.0	5.3
70.7	105.3	79.5	0.0	0.0	-2.2
70.7	79.5	105.2	0.0	0.0	3.2
0.0	0.0	0.0	33.3	5.1	0.0
0.0	0.0	0.0	5.1	19.2	0.0
5.3	-2.2	3.2	0.0	0.0	17.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.202	4.739	4.739	7.034	90.0	90.0	120.0
DFT	15.13	4.731	4.731	7.026	90.0	90.0	120.0

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

1	2	3	4	5	6
107.2	79.2	65.2	0.0	0.0	0.0
79.2	107.2	65.2	0.0	0.0	0.0
65.2	65.2	118.2	0.0	0.0	0.0
0.0	0.0	0.0	5.4	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.237	6.247	6.247	6.247	90.0	90.0	90.0
DFT	15.226	6.246	6.246	6.246	90.0	90.0	90.0

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

1	2	3	4	5	6
28.0	78.5	78.5	0.0	0.0	0.0
78.5	28.0	78.5	0.0	0.0	0.0
78.5	78.5	28.0	0.0	0.0	0.0
0.0	0.0	0.0	25.0	0.0	0.0
0.0	0.0	0.0	0.0	25.0	0.0
0.0	0.0	0.0	0.0	0.0	25.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.246	5.582	5.582	5.225	90.0	90.0	143.23
DFT	15.669	4.506	4.506	5.346	90.0	90.0	120.0

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

1	2	3	4	5	6
124.3	66.0	72.8	0.0	0.0	11.0
66.0	120.6	56.2	0.0	0.0	-12.4
72.8	56.2	140.6	0.0	0.0	-6.2
0.0	0.0	0.0	-0.8	-4.7	0.0
0.0	0.0	0.0	-4.7	11.6	0.0
11.0	-12.4	-6.2	0.0	0.0	35.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.831	3.9	3.9	3.9	90.0	90.0	90.0
DFT	14.776	3.895	3.895	3.895	90.0	90.0	90.0

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

1	2	3	4	5	6
93.5	99.6	99.6	0.0	0.0	0.0
99.6	93.5	99.6	0.0	0.0	0.0
99.6	99.6	93.5	0.0	0.0	0.0
0.0	0.0	0.0	23.4	0.0	0.0
0.0	0.0	0.0	0.0	23.4	0.0
0.0	0.0	0.0	0.0	0.0	23.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.421	2.823	2.823	8.939	90.0	90.0	120.0
DFT	15.418	2.807	2.807	9.038	90.0	90.0	120.0

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

1	2	3	4	5	6
92.7	77.8	83.1	0.0	0.0	0.0
77.8	92.7	83.1	0.0	0.0	0.0
83.1	83.1	127.5	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.877	3.955	3.955	8.12	90.0	90.0	90.0
DFT	15.853	3.978	3.978	8.015	90.0	90.0	90.0

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

1	2	3	4	5	6
105.8	88.6	72.1	0.0	0.0	0.0
88.6	105.8	72.1	0.0	0.0	0.0
72.1	72.1	117.2	0.0	0.0	0.0
0.0	0.0	0.0	21.6	0.0	0.0
0.0	0.0	0.0	0.0	21.6	0.0
0.0	0.0	0.0	0.0	0.0	32.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.521	8.519	5.535	3.503	90.0	90.0	90.0
DFT	16.55	6.884	6.884	3.492	90.0	90.0	90.0

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

1	2	3	4	5	6
91.7	92.5	64.0	0.0	0.0	0.0
92.5	145.1	73.5	0.0	0.0	0.0
64.0	73.5	118.6	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	28.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.291	5.358	7.057	6.87	90.0	90.0	131.19
DFT	15.447	5.232	5.232	7.818	90.0	90.0	120.0

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

1	2	3	4	5	6
122.8	83.6	67.7	0.0	0.0	-0.5
83.6	124.6	70.2	0.0	0.0	-6.4
67.7	70.2	131.9	0.0	0.0	-9.4
0.0	0.0	0.0	39.6	-22.4	0.0
0.0	0.0	0.0	-22.4	33.6	0.0
-0.5	-6.4	-9.4	0.0	0.0	42.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.961	4.846	4.846	7.064	90.0	90.0	120.0
DFT	15.87	4.8	4.8	7.159	90.0	90.0	120.0

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

1	2	3	4	5	6
115.8	77.7	64.2	0.0	0.0	0.0
77.7	115.8	64.2	0.0	0.0	0.0
64.2	64.2	130.3	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
0.0	0.0	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.243	6.382	6.382	6.382	90.0	90.0	90.0
DFT	15.772	6.319	6.319	6.319	90.0	90.0	90.0

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

1	2	3	4	5	6
34.4	75.4	75.4	0.0	0.0	0.0
75.4	34.4	75.4	0.0	0.0	0.0
75.4	75.4	34.4	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	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.057	5.616	5.616	9.406	90.0	90.0	120.0
DFT	15.949	5.627	5.627	9.308	90.0	90.0	120.0

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

1	2	3	4	5	6
113.3	72.5	66.6	0.0	0.0	0.0
72.5	113.3	66.6	0.0	0.0	0.0
66.6	66.6	120.8	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.774	3.959	3.959	16.103	90.0	90.0	90.0
DFT	15.879	3.974	3.974	16.09	90.0	90.0	90.0

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

1	2	3	4	5	6
95.0	79.7	68.0	0.0	0.0	0.0
79.7	95.0	68.0	0.0	0.0	0.0
68.0	68.0	102.1	0.0	0.0	0.0
0.0	0.0	0.0	25.8	0.0	0.0
0.0	0.0	0.0	0.0	25.8	0.0
0.0	0.0	0.0	0.0	0.0	31.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.378	2.887	2.887	3.69	90.0	90.0	90.0
DFT	15.329	2.875	2.875	3.708	90.0	90.0	90.0

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

1	2	3	4	5	6
78.0	81.1	77.1	0.0	0.0	0.0
81.1	78.0	77.1	0.0	0.0	0.0
77.1	77.1	158.1	0.0	0.0	0.0
0.0	0.0	0.0	33.8	0.0	0.0
0.0	0.0	0.0	0.0	33.8	0.0
0.0	0.0	0.0	0.0	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.412	6.404	6.404	6.404	90.0	90.0	90.0
DFT	16.334	6.394	6.394	6.394	90.0	90.0	90.0

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

1	2	3	4	5	6
47.3	100.6	100.6	0.0	0.0	0.0
100.6	47.3	100.6	0.0	0.0	0.0
100.6	100.6	47.3	0.0	0.0	0.0
0.0	0.0	0.0	26.4	0.0	0.0
0.0	0.0	0.0	0.0	26.4	0.0
0.0	0.0	0.0	0.0	0.0	26.4