pair-60 (Li-Zn-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	Li
0.1875	-0.1118	icsd-150584-01-[Fe13Ge3]
0.5	-0.2182	icsd-103775-01-[NaTl]
0.5	-0.2182	icsd-240119-01-[AlLi]
0.5	-0.2182	icsd-105636-01-[PbU]
0.5	-0.2182	icsd-611457-01-[NbAs]
0.6	-0.2029	icsd-659829-01-[Al2Li3]
0.75	-0.1663	icsd-260285-01-[UCl3]
0.75	-0.1663	icsd-104506-01-[Ni3Sn]
1.0	0.0	Zn

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-107998-01-[MoNi4]	-1.59237	-1.59282
icsd-105521-01-[Al5W]	-1.5884	-1.5886
icsd-150584-01-[Fe13Ge3]	-1.58727	-1.58472
icsd-105191-10-[Al3Ti]	-1.58579	-1.58548
icsd-420250-10-[LiPd2Tl]	-1.58573	-1.58549
icsd-97006-01-[InMg2]	-1.58354	-1.58377
icsd-188260-01-[Heusler-AlCu2Mn]	-1.58312	-1.58327
icsd-189695-10-[CuHg2Ti]	-1.58308	-1.58327
icsd-640726-01-[CuSmP2]	-1.58134	-1.58096
icsd-416747-10-[Al3Zr]	-1.58118	-1.58102
icsd-643301-10-[Au3Cd]	-1.58114	-1.58105
icsd-659829-10-[Al2Li3]	-1.58042	-1.58165
icsd-104506-10-[Ni3Sn]	-1.57904	-1.57943
icsd-260285-10-[UCl3]	-1.57901	-1.57949
icsd-649037-10-[Ni3Ti]	-1.5772	-1.57807
icsd-639879-01-[In5In4]	-1.57423	-1.57405
icsd-609153-10-[AlPt3]	-1.57238	-1.57188
icsd-181127-01-[Auricupride-AuCu3]	-1.57233	-1.57166
icsd-99787-01-[Fe3Pt]	-1.57232	-1.57166
icsd-648572-10-[CuInPt2]	-1.57231	-1.57166
icsd-69199-10-[U3Si]	-1.57207	-1.5718
icsd-103775-01-[NaTl]	-1.5711	-1.57104
icsd-611457-01-[NbAs]	-1.57098	-1.57084
icsd-240119-01-[AlLi]	-1.57097	-1.57082
icsd-105636-01-[PbU]	-1.57092	-1.5708
icsd-155842-01-[Co5Fe11]	-1.55918	-1.55389
icsd-611176-10-[Fe2P]	-1.55906	-1.55316
icsd-58607-01-[Au2Ti]	-1.55489	-1.55496
icsd-652553-01-[AlCr2-MoSi2]	-1.55486	-1.55488
icsd-58471-10-[CuZr2]	-1.55478	-1.55498
icsd-30446-10-[Fe2B]	-1.55433	-1.55449
icsd-648748-01-[Pd4Se]	-1.55063	-1.55085
icsd-105726-10-[Pd5Ti3]	-1.54798	-1.54759
icsd-16606-10-[Nb3Te4]	-1.54603	-1.54595
icsd-103995-10-[Ga3Ti2]	-1.54447	-1.5445
icsd-59586-10-[Pd5Th3]	-1.54394	-1.54436
icsd-16504-10-[CrSi2]	-1.5438	-1.54293
icsd-629380-01-[Al3Os2]	-1.54356	-1.54358
icsd-167735-01-[Ru2B3]	-1.53718	-1.53709
icsd-105948-10-[InNi2]	-1.5368	-1.5351
icsd-161133-01-[Fe2Si(HT)]	-1.53669	-1.5351
icsd-635642-10-[Hg5Mn2]	-1.53386	-1.55749
icsd-42773-01-[IrGe4]	-1.52997	-1.53042
icsd-639227-01-[Si2U3]	-1.51655	-1.51517
icsd-629406-01-[Cu4Ti3]	-1.51631	-1.51498
icsd-106325-01-[BiIn]	-1.51226	-1.5121
icsd-108707-01-[HgMn]	-1.51218	-1.51215
icsd-59508-01-[AuCu]	-1.51218	-1.51215
icsd-633467-01-[FeSe(tP2)]	-1.51217	-1.51214
icsd-42428-01-[Fe3Pt]	-1.51215	-1.51172
icsd-618295-01-[MoC1-x]	-1.51202	-1.51171
icsd-5258-10-[FeSi2]	-1.51102	-1.51006
icsd-650527-01-[CsCl]	-1.51	-1.51083
icsd-102712-01-[CoU]	-1.50987	-1.51032
icsd-69557-01-[CdI2(hP9)]	-1.50344	-1.50339
icsd-659829-01-[Al2Li3]	-1.50207	-1.50596
icsd-639879-10-[In5In4]	-1.49569	-1.49579
icsd-58745-10-[Fe6Ge6Mg]	-1.48978	-1.48741
icsd-635208-01-[CoGa3]	-1.48791	-1.49581
icsd-409859-01-[La2Sb]	-1.48261	-1.48186
icsd-610464-01-[PbClF/Cu2Sb]	-1.48211	-1.4827
icsd-262070-01-[AlLi(hP8)]	-1.46856	-1.46829
icsd-103995-01-[Ga3Ti2]	-1.46534	-1.46482
icsd-659806-01-[GeTe(subcell)]	-1.46481	-1.4651
icsd-52294-01-[GeTe(supercell)]	-1.46481	-1.4651
icsd-639037-01-[HgIn]	-1.46481	-1.4651
icsd-618702-01-[ScTe]	-1.46165	-1.4615
icsd-611618-01-[TiAs]	-1.46164	-1.46149
icsd-655706-01-[Cu2Te(HT)]	-1.4608	-1.46067
icsd-659856-01-[LiPt]	-1.4601	-1.46039
icsd-644708-01-[WC]	-1.46009	-1.46036
icsd-629406-10-[Cu4Ti3]	-1.45982	-1.45951
icsd-168897-01-[LaI]	-1.45662	-1.45706
icsd-626692-01-[Nickeline-NiAs]	-1.45661	-1.45706
icsd-185626-01-[Al3Ni2]	-1.45545	-1.45406
icsd-635060-01-[Fersilicite-FeSi]	-1.45414	-1.45463
icsd-625334-01-[Laves(2H)-MgZn2]	-1.45349	-1.45315
icsd-100654-01-[BiSe]	-1.44719	-1.44696
icsd-105726-01-[Pd5Ti3]	-1.44479	-1.4445
icsd-629380-10-[Al3Os2]	-1.44267	-1.44257
icsd-246555-10-[Co2Nd]	-1.43836	-1.43833
icsd-625334-10-[Laves(2H)-MgZn2]	-1.43046	-1.43038
icsd-58607-10-[Au2Ti]	-1.42778	-1.42758
icsd-652553-10-[AlCr2-MoSi2]	-1.42771	-1.42759
icsd-58471-01-[CuZr2]	-1.42746	-1.4276
icsd-106786-01-[Hg2Pt]	-1.4245	-1.42648
icsd-59586-01-[Pd5Th3]	-1.42328	-1.42285
icsd-105948-01-[InNi2]	-1.4185	-1.41831
icsd-161133-10-[Fe2Si(HT)]	-1.41844	-1.41827
icsd-239-01-[Cu3Se2]	-1.41521	-1.41563
icsd-155842-10-[Co5Fe11]	-1.40383	-1.40379
icsd-611176-01-[Fe2P]	-1.39554	-1.39408
icsd-260285-01-[UCl3]	-1.39203	-1.39251
icsd-104506-01-[Ni3Sn]	-1.39203	-1.3928
icsd-424636-01-[MnGa4]	-1.39082	-1.39078
icsd-108762-01-[Hg4Pt]	-1.39082	-1.39078
icsd-639148-01-[NiHg4]	-1.39082	-1.39078
icsd-189695-01-[CuHg2Ti]	-1.39076	-1.39074
icsd-420250-01-[LiPd2Tl]	-1.39076	-1.39065
icsd-188260-10-[Heusler-AlCu2Mn]	-1.39076	-1.39071
icsd-105191-01-[Al3Ti]	-1.39067	-1.39046
icsd-246555-01-[Co2Nd]	-1.39016	-1.39011
icsd-16504-01-[CrSi2]	-1.38845	-1.38814
icsd-649037-01-[Ni3Ti]	-1.37576	-1.3767
icsd-643301-01-[Au3Cd]	-1.36473	-1.36497
icsd-416747-01-[Al3Zr]	-1.36372	-1.36501
icsd-640726-10-[CuSmP2]	-1.3636	-1.36487
icsd-99787-10-[Fe3Pt]	-1.36143	-1.36069
icsd-69199-01-[U3Si]	-1.36143	-1.36093
icsd-609153-01-[AlPt3]	-1.36142	-1.3609
icsd-181127-10-[Auricupride-AuCu3]	-1.36141	-1.36072
icsd-648572-01-[CuInPt2]	-1.3614	-1.36072
icsd-248490-01-[Pt2Si]	-1.34869	-1.34824
icsd-169457-01-[ZrH2]	-1.34867	-1.34825
icsd-638227-01-[Fluorite-CaF2]	-1.34865	-1.34828
icsd-69557-10-[CdI2(hP9)]	-1.34416	-1.34388
icsd-639227-10-[Si2U3]	-1.34083	-1.34118
icsd-239-10-[Cu3Se2]	-1.34016	-1.3401
icsd-409859-10-[La2Sb]	-1.32622	-1.32639
icsd-610464-10-[PbClF/Cu2Sb]	-1.32596	-1.32491
icsd-55492-01-[BaPt]	-1.32376	-1.32382
icsd-635642-01-[Hg5Mn2]	-1.3176	-1.31512
icsd-107998-10-[MoNi4]	-1.31143	-1.31099
icsd-5258-01-[FeSi2]	-1.30974	-1.31044
icsd-73839-01-[Ni3S2]	-1.30111	-1.30277
icsd-150584-10-[Fe13Ge3]	-1.30019	-1.29748
icsd-655706-10-[Cu2Te(HT)]	-1.28935	-1.28882
icsd-185626-10-[Al3Ni2]	-1.2863	-1.28578
icsd-16606-01-[Nb3Te4]	-1.28476	-1.28521
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.28295	-1.28259
icsd-105521-10-[Al5W]	-1.28075	-1.28114
icsd-73839-10-[Ni3S2]	-1.27124	-1.27595
icsd-181788-01-[NaCl]	-1.24633	-1.24583
icsd-42472-01-[CoO]	-1.24626	-1.24602
icsd-42773-10-[IrGe4]	-1.24273	-1.24776
icsd-161109-01-[CoSn]	-1.23504	-1.23425
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.23294	-1.23353
icsd-30446-01-[Fe2B]	-1.20439	-1.20389
icsd-106786-10-[Hg2Pt]	-1.18124	-1.18167
icsd-648748-10-[Pd4Se]	-1.17075	-1.16926
icsd-97006-10-[InMg2]	-1.16275	-1.16367
icsd-58745-01-[Fe6Ge6Mg]	-1.14886	-1.15384
icsd-635208-10-[CoGa3]	-1.14743	-1.14529
icsd-167735-10-[Ru2B3]	-1.14042	-1.14025
icsd-169457-10-[ZrH2]	-1.13072	-1.13021
icsd-638227-10-[Fluorite-CaF2]	-1.13041	-1.13015
icsd-248490-10-[Pt2Si]	-1.13039	-1.12982
icsd-424636-10-[MnGa4]	-0.99638	-0.99616
icsd-639148-10-[NiHg4]	-0.99628	-0.99615
icsd-108762-10-[Hg4Pt]	-0.99628	-0.99615

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.826	6.19	6.19	6.19	90.0	90.0	90.0
DFT	14.881	6.198	6.198	6.198	90.0	90.0	90.0

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

1	2	3	4	5	6
31.3	17.1	17.1	0.0	0.0	0.0
17.1	31.3	17.1	0.0	0.0	0.0
17.1	17.1	31.3	0.0	0.0	0.0
0.0	0.0	0.0	50.4	0.0	0.0
0.0	0.0	0.0	0.0	50.4	0.0
0.0	0.0	0.0	0.0	0.0	50.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.063	4.521	4.521	5.445	90.0	90.0	120.0
DFT	16.351	4.57	4.57	5.423	90.0	90.0	120.0

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

1	2	3	4	5	6
72.5	9.2	-6.0	0.0	0.0	0.0
9.2	72.5	-6.0	0.0	0.0	0.0
-6.0	-6.0	52.5	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	31.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.166	2.661	2.661	4.215	90.0	90.0	108.26
DFT	15.252	2.77	2.77	4.591	90.0	90.0	120.0

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

1	2	3	4	5	6
90.2	-29.7	6.6	0.0	0.0	-10.0
-29.7	65.3	2.0	0.0	0.0	-27.8
6.6	2.0	177.0	0.0	0.0	-7.0
0.0	0.0	0.0	60.9	9.1	0.0
0.0	0.0	0.0	9.1	54.9	0.0
-10.0	-27.8	-7.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.852	6.297	6.297	4.249	90.0	90.0	90.0
DFT	17.081	6.429	6.429	4.133	90.0	90.0	90.0

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

1	2	3	4	5	6
19.8	-1.7	4.3	0.0	0.0	-11.5
-1.7	19.8	4.3	0.0	0.0	11.5
4.3	4.3	10.1	0.0	0.0	0.0
0.0	0.0	0.0	19.1	0.0	0.0
0.0	0.0	0.0	0.0	19.1	0.0
-11.5	11.5	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.399	4.335	4.335	6.13	90.0	90.0	90.0
DFT	14.356	4.318	4.318	6.16	90.0	90.0	90.0

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

1	2	3	4	5	6
156.4	21.2	75.2	0.0	0.0	0.0
21.2	156.4	75.2	0.0	0.0	0.0
75.2	75.2	102.5	0.0	0.0	0.0
0.0	0.0	0.0	67.6	0.0	0.0
0.0	0.0	0.0	0.0	67.6	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.826	3.095	3.095	3.095	90.0	90.0	90.0
DFT	14.954	3.104	3.104	3.104	90.0	90.0	90.0

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

1	2	3	4	5	6
31.3	17.1	17.1	0.0	0.0	0.0
17.1	31.3	17.1	0.0	0.0	0.0
17.1	17.1	31.3	0.0	0.0	0.0
0.0	0.0	0.0	50.4	0.0	0.0
0.0	0.0	0.0	0.0	50.4	0.0
0.0	0.0	0.0	0.0	0.0	50.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.313	4.026	4.026	4.026	90.0	90.0	90.0
DFT	16.774	4.063	4.063	4.063	90.0	90.0	90.0

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

1	2	3	4	5	6
17.2	13.4	13.4	0.0	0.0	0.0
13.4	17.2	13.4	0.0	0.0	0.0
13.4	13.4	17.2	0.0	0.0	0.0
0.0	0.0	0.0	28.0	0.0	0.0
0.0	0.0	0.0	0.0	28.0	0.0
0.0	0.0	0.0	0.0	0.0	28.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.319	3.793	3.793	7.224	90.0	90.0	90.0
DFT	17.424	3.786	3.786	7.294	90.0	90.0	90.0

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

1	2	3	4	5	6
48.5	54.1	28.3	0.0	0.0	0.0
54.1	48.5	28.3	0.0	0.0	0.0
28.3	28.3	78.3	0.0	0.0	0.0
0.0	0.0	0.0	-19.2	0.0	0.0
0.0	0.0	0.0	0.0	-19.2	0.0
0.0	0.0	0.0	0.0	0.0	37.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.85	4.174	4.174	13.637	90.0	90.0	90.0
DFT	14.667	4.021	4.021	14.518	90.0	90.0	90.0

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

1	2	3	4	5	6
111.4	22.2	55.9	0.0	0.0	0.0
22.2	111.4	55.9	0.0	0.0	0.0
55.9	55.9	77.0	0.0	0.0	0.0
0.0	0.0	0.0	50.2	0.0	0.0
0.0	0.0	0.0	0.0	50.2	0.0
0.0	0.0	0.0	0.0	0.0	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.272	4.962	4.962	4.962	90.0	90.0	90.0
DFT	15.457	4.982	4.982	4.982	90.0	90.0	90.0

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

1	2	3	4	5	6
-17.6	58.0	58.0	0.0	0.0	0.0
58.0	-17.6	58.0	0.0	0.0	0.0
58.0	58.0	-17.6	0.0	0.0	0.0
0.0	0.0	0.0	-16.6	0.0	0.0
0.0	0.0	0.0	0.0	-16.6	0.0
0.0	0.0	0.0	0.0	0.0	-16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.208	7.279	7.279	3.059	90.0	90.0	90.0
DFT	16.56	7.506	7.506	2.939	90.0	90.0	90.0

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

1	2	3	4	5	6
52.7	24.8	43.2	0.0	0.0	0.0
24.8	52.7	43.2	0.0	0.0	0.0
43.2	43.2	52.4	0.0	0.0	0.0
0.0	0.0	0.0	33.9	0.0	0.0
0.0	0.0	0.0	0.0	33.9	0.0
0.0	0.0	0.0	0.0	0.0	29.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.204	5.673	5.673	4.651	90.0	90.0	120.0
DFT	16.756	5.739	5.739	4.699	90.0	90.0	120.0

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

1	2	3	4	5	6
27.0	11.3	-14.5	0.0	0.0	0.0
11.3	27.0	-14.5	0.0	0.0	0.0
-14.5	-14.5	29.8	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	4.8	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.606	2.683	13.113	7.472	90.0	90.0	90.0
DFT	14.953	2.693	13.153	7.6	90.0	90.0	90.0

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

1	2	3	4	5	6
139.1	23.7	32.5	0.0	0.0	0.0
23.7	123.7	38.0	0.0	0.0	0.0
32.5	38.0	117.5	0.0	0.0	0.0
0.0	0.0	0.0	43.9	0.0	0.0
0.0	0.0	0.0	0.0	-24606.8	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.958	3.791	3.791	7.08	90.0	90.0	90.0
DFT	16.956	3.894	3.894	6.709	90.0	90.0	90.0

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

1	2	3	4	5	6
39.6	49.9	30.9	0.0	0.0	0.0
49.9	39.6	30.9	0.0	0.0	0.0
30.9	30.9	87.1	0.0	0.0	0.0
0.0	0.0	0.0	-5.7	0.0	0.0
0.0	0.0	0.0	0.0	-5.7	0.0
0.0	0.0	0.0	0.0	0.0	50.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.502	5.526	5.526	4.387	90.0	90.0	120.0
DFT	14.477	5.524	5.524	4.382	90.0	90.0	120.0

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

1	2	3	4	5	6
98.2	20.9	20.0	0.0	0.0	0.0
20.9	98.2	20.0	0.0	0.0	0.0
20.0	20.0	112.4	0.0	0.0	0.0
0.0	0.0	0.0	44.9	0.0	0.0
0.0	0.0	0.0	0.0	44.9	0.0
0.0	0.0	0.0	0.0	0.0	38.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.672	5.523	5.523	8.885	90.0	90.0	120.0
DFT	14.593	5.519	5.519	8.853	90.0	90.0	120.0

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

1	2	3	4	5	6
99.5	31.3	22.9	0.0	0.0	0.0
31.3	99.5	22.9	0.0	0.0	0.0
22.9	22.9	92.7	0.0	0.0	0.0
0.0	0.0	0.0	28.0	0.0	0.0
0.0	0.0	0.0	0.0	28.0	0.0
0.0	0.0	0.0	0.0	0.0	34.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.367	7.585	7.585	2.776	90.0	90.0	120.0
DFT	16.252	7.846	7.846	2.744	90.0	90.0	120.0

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

1	2	3	4	5	6
60.0	5.7	0.2	0.0	0.0	0.1
5.7	60.0	0.2	0.0	0.0	0.0
0.2	0.2	58.2	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
0.1	0.0	0.0	0.0	0.0	27.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.673	6.002	6.002	4.073	90.0	90.0	90.0
DFT	14.799	6.058	6.058	4.033	90.0	90.0	90.0

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

1	2	3	4	5	6
94.5	66.8	53.8	0.0	0.0	-29.2
66.8	83.0	50.5	0.0	0.0	27.3
53.8	50.5	93.2	0.0	0.0	0.0
0.0	0.0	0.0	33.5	0.0	0.0
0.0	0.0	0.0	0.0	33.5	0.0
-29.2	27.3	0.0	0.0	0.0	31.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.728	5.005	5.005	9.253	90.0	90.0	120.0
DFT	15.415	5.185	5.185	7.945	90.0	90.0	120.0

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

1	2	3	4	5	6
43.8	29.4	29.1	0.0	0.0	0.0
29.4	43.8	29.1	0.0	0.0	0.0
29.1	29.1	108.3	0.0	0.0	0.0
0.0	0.0	0.0	16.7	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.008	4.731	4.731	6.968	90.0	90.0	120.0
DFT	15.044	4.693	4.693	7.098	90.0	90.0	120.0

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

1	2	3	4	5	6
98.2	45.5	29.0	0.0	0.0	0.0
45.5	98.2	29.0	0.0	0.0	0.0
29.0	29.0	118.7	0.0	0.0	0.0
0.0	0.0	0.0	-48.7	0.0	0.0
0.0	0.0	0.0	0.0	-48.7	0.0
0.0	0.0	0.0	0.0	0.0	26.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.399	6.13	6.13	6.13	90.0	90.0	90.0
DFT	14.38	6.128	6.128	6.128	90.0	90.0	90.0

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

1	2	3	4	5	6
102.5	75.2	75.2	0.0	0.0	0.0
75.2	102.5	75.2	0.0	0.0	0.0
75.2	75.2	102.5	0.0	0.0	0.0
0.0	0.0	0.0	67.6	0.0	0.0
0.0	0.0	0.0	0.0	67.6	0.0
0.0	0.0	0.0	0.0	0.0	67.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.389	4.353	4.353	5.261	90.0	90.0	120.0
DFT	14.373	4.366	4.366	5.224	90.0	90.0	120.0

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

1	2	3	4	5	6
104.8	33.1	10.5	0.0	0.0	0.0
33.1	104.8	10.5	0.0	0.0	0.0
10.5	10.5	100.1	0.0	0.0	0.0
0.0	0.0	0.0	27.1	0.0	0.0
0.0	0.0	0.0	0.0	27.1	0.0
0.0	0.0	0.0	0.0	0.0	35.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.755	3.893	3.893	3.893	90.0	90.0	90.0
DFT	14.794	3.897	3.897	3.897	90.0	90.0	90.0

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

1	2	3	4	5	6
64.9	50.3	50.3	0.0	0.0	0.0
50.3	64.9	50.3	0.0	0.0	0.0
50.3	50.3	64.9	0.0	0.0	0.0
0.0	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	40.4	0.0
0.0	0.0	0.0	0.0	0.0	40.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.185	2.744	2.744	8.067	90.0	90.0	90.0
DFT	15.237	2.763	2.763	9.216	90.0	90.0	120.0

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

1	2	3	4	5	6
75.0	-23.2	28.5	0.0	0.0	0.0
-23.2	75.0	28.5	0.0	0.0	0.0
28.5	28.5	45.1	0.0	0.0	0.0
0.0	0.0	0.0	42.0	0.0	0.0
0.0	0.0	0.0	0.0	42.0	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.295	4.223	4.223	7.308	90.0	90.0	90.0
DFT	16.433	4.128	4.128	7.715	90.0	90.0	90.0

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

1	2	3	4	5	6
56.1	25.6	28.7	0.0	0.0	0.0
25.6	56.1	28.7	0.0	0.0	0.0
28.7	28.7	78.5	0.0	0.0	0.0
0.0	0.0	0.0	35.5	0.0	0.0
0.0	0.0	0.0	0.0	35.5	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.594	6.826	6.826	3.132	90.0	90.0	90.0
DFT	14.977	7.138	7.138	2.94	90.0	90.0	90.0

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

1	2	3	4	5	6
61.8	44.6	23.0	0.0	0.0	0.0
44.6	61.8	23.0	0.0	0.0	0.0
23.0	23.0	36.7	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	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	15.904	5.157	5.157	8.287	90.0	90.0	120.0
DFT	15.989	5.146	5.146	8.367	90.0	90.0	120.0

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

1	2	3	4	5	6
125.5	46.7	45.5	0.0	0.0	0.0
46.7	125.5	45.5	0.0	0.0	0.0
45.5	45.5	163.5	0.0	0.0	0.0
0.0	0.0	0.0	14.8	0.0	0.0
0.0	0.0	0.0	0.0	14.8	0.0
0.0	0.0	0.0	0.0	0.0	39.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.168	4.87	4.87	7.084	90.0	90.0	120.0
DFT	16.033	4.865	4.865	7.039	90.0	90.0	120.0

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

1	2	3	4	5	6
66.9	20.0	4.4	0.0	0.0	0.0
20.0	66.9	4.4	0.0	0.0	0.0
4.4	4.4	104.3	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	-5.3	0.0
0.0	0.0	0.0	0.0	0.0	23.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.718	6.175	6.175	6.175	90.0	90.0	90.0
DFT	14.707	6.174	6.174	6.174	90.0	90.0	90.0

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

1	2	3	4	5	6
74.4	44.2	44.2	0.0	0.0	0.0
44.2	74.4	44.2	0.0	0.0	0.0
44.2	44.2	74.4	0.0	0.0	0.0
0.0	0.0	0.0	51.2	0.0	0.0
0.0	0.0	0.0	0.0	51.2	0.0
0.0	0.0	0.0	0.0	0.0	51.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.832	5.637	5.637	9.206	90.0	90.0	120.0
DFT	16.745	5.75	5.75	9.357	90.0	90.0	120.0

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

1	2	3	4	5	6
27.4	14.1	-10.1	0.0	0.0	0.0
14.1	27.4	-10.1	0.0	0.0	0.0
-10.1	-10.1	49.4	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	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.993	4.004	4.004	15.959	90.0	90.0	90.0
DFT	16.619	4.083	4.083	15.948	90.0	90.0	90.0

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

1	2	3	4	5	6
16.8	7.6	7.8	0.0	0.0	0.0
7.6	16.8	7.8	0.0	0.0	0.0
7.8	7.8	34.4	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	32.3	0.0
0.0	0.0	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.014	2.886	2.886	3.605	90.0	90.0	90.0
DFT	15.185	2.773	2.773	3.948	90.0	90.0	90.0

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

1	2	3	4	5	6
127.4	36.3	47.8	0.0	0.0	0.0
36.3	127.4	47.8	0.0	0.0	0.0
47.8	47.8	104.8	0.0	0.0	0.0
0.0	0.0	0.0	61.2	0.0	0.0
0.0	0.0	0.0	0.0	61.2	0.0
0.0	0.0	0.0	0.0	0.0	33.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.159	6.236	6.236	6.236	90.0	90.0	90.0
DFT	16.536	6.42	6.42	6.42	90.0	90.0	90.0

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

1	2	3	4	5	6
60.3	-0.8	-0.8	0.0	0.0	0.0
-0.8	60.3	-0.8	0.0	0.0	0.0
-0.8	-0.8	60.3	0.0	0.0	0.0
0.0	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	38.9	0.0
0.0	0.0	0.0	0.0	0.0	38.9