gtinv-764 (K-Zn-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	K
0.6	-0.0329	icsd-659829-01-[Al2Li3]
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-185626-10-[Al3Ni2]	-1.03503	-1.03571
icsd-659829-01-[Al2Li3]	-1.03479	-1.03553
icsd-58745-01-[Fe6Ge6Mg]	-1.0344	-1.03446
icsd-610464-10-[PbClF/Cu2Sb]	-0.98596	-0.98591
icsd-42773-10-[IrGe4]	-0.96801	-0.96753
icsd-30446-01-[Fe2B]	-0.96122	-0.9613
icsd-260285-01-[UCl3]	-0.94993	-0.95039
icsd-104506-01-[Ni3Sn]	-0.94855	-0.95085
icsd-409859-10-[La2Sb]	-0.94	-0.93972
icsd-262070-01-[AlLi(hP8)]	-0.93999	-0.93915
icsd-639879-01-[In5In4]	-0.93036	-0.93092
icsd-625334-01-[Laves(2H)-MgZn2]	-0.92569	-0.9258
icsd-659829-10-[Al2Li3]	-0.92296	-0.92498
icsd-611176-01-[Fe2P]	-0.91491	-0.93247
icsd-246555-10-[Co2Nd]	-0.91439	-0.91392
icsd-107998-10-[MoNi4]	-0.91421	-0.91402
icsd-58471-01-[CuZr2]	-0.90577	-0.90524
icsd-652553-10-[AlCr2-MoSi2]	-0.90564	-0.90526
icsd-58607-10-[Au2Ti]	-0.90564	-0.90526
icsd-16606-01-[Nb3Te4]	-0.89931	-0.89938
icsd-55492-01-[BaPt]	-0.89795	-0.89794
icsd-655706-10-[Cu2Te(HT)]	-0.89645	-0.89559
icsd-106786-10-[Hg2Pt]	-0.89147	-0.88965
icsd-169457-10-[ZrH2]	-0.89022	-0.88936
icsd-416747-01-[Al3Zr]	-0.88843	-0.88978
icsd-643301-01-[Au3Cd]	-0.88842	-0.88972
icsd-640726-10-[CuSmP2]	-0.88824	-0.88976
icsd-59586-01-[Pd5Th3]	-0.88189	-0.87994
icsd-103995-01-[Ga3Ti2]	-0.87579	-0.87493
icsd-629406-10-[Cu4Ti3]	-0.87368	-0.87548
icsd-239-10-[Cu3Se2]	-0.87313	-0.87308
icsd-105726-01-[Pd5Ti3]	-0.86672	-0.86679
icsd-97006-10-[InMg2]	-0.8636	-0.86411
icsd-167735-10-[Ru2B3]	-0.86138	-0.86099
icsd-639227-01-[Si2U3]	-0.85747	-0.85814
icsd-635208-01-[CoGa3]	-0.85231	-0.84957
icsd-155842-10-[Co5Fe11]	-0.84906	-0.84226
icsd-150584-10-[Fe13Ge3]	-0.84855	-0.8491
icsd-69557-10-[CdI2(hP9)]	-0.8448	-0.84538
icsd-629380-10-[Al3Os2]	-0.84281	-0.84247
icsd-97006-01-[InMg2]	-0.84242	-0.84119
icsd-107998-01-[MoNi4]	-0.83467	-0.83408
icsd-648748-01-[Pd4Se]	-0.83406	-0.8341
icsd-30446-10-[Fe2B]	-0.83245	-0.83192
icsd-42773-01-[IrGe4]	-0.83042	-0.82954
icsd-629406-01-[Cu4Ti3]	-0.8251	-0.82469
icsd-649037-01-[Ni3Ti]	-0.81925	-0.81937
icsd-611176-10-[Fe2P]	-0.81681	-0.81892
icsd-16504-01-[CrSi2]	-0.81617	-0.81528
icsd-239-01-[Cu3Se2]	-0.81528	-0.81638
icsd-652553-01-[AlCr2-MoSi2]	-0.8124	-0.81262
icsd-58607-01-[Au2Ti]	-0.81225	-0.81273
icsd-58471-10-[CuZr2]	-0.81224	-0.81274
icsd-618295-01-[MoC1-x]	-0.81142	-0.81032
icsd-629380-01-[Al3Os2]	-0.81106	-0.81177
icsd-105726-10-[Pd5Ti3]	-0.81008	-0.80961
icsd-16606-10-[Nb3Te4]	-0.80689	-0.80729
icsd-167735-01-[Ru2B3]	-0.7991	-0.79935
icsd-639879-10-[In5In4]	-0.79724	-0.79709
icsd-105948-10-[InNi2]	-0.79533	-0.795
icsd-161133-01-[Fe2Si(HT)]	-0.79533	-0.795
icsd-610464-01-[PbClF/Cu2Sb]	-0.79433	-0.79797
icsd-185626-01-[Al3Ni2]	-0.79211	-0.79523
icsd-260285-10-[UCl3]	-0.79153	-0.79125
icsd-104506-10-[Ni3Sn]	-0.79123	-0.79165
icsd-248490-01-[Pt2Si]	-0.79108	-0.79074
icsd-169457-01-[ZrH2]	-0.79107	-0.79074
icsd-638227-01-[Fluorite-CaF2]	-0.79107	-0.79075
icsd-103995-10-[Ga3Ti2]	-0.78913	-0.79021
icsd-424636-01-[MnGa4]	-0.78772	-0.78696
icsd-639148-01-[NiHg4]	-0.78772	-0.78696
icsd-108762-01-[Hg4Pt]	-0.78772	-0.78696
icsd-5258-10-[FeSi2]	-0.7865	-0.78687
icsd-150584-01-[Fe13Ge3]	-0.7857	-0.78329
icsd-106786-01-[Hg2Pt]	-0.78519	-0.78554
icsd-649037-10-[Ni3Ti]	-0.78505	-0.78686
icsd-409859-01-[La2Sb]	-0.78495	-0.78475
icsd-105521-10-[Al5W]	-0.78438	-0.78417
icsd-102712-01-[CoU]	-0.78392	-0.78344
icsd-105521-01-[Al5W]	-0.7788	-0.77956
icsd-643301-10-[Au3Cd]	-0.77733	-0.7781
icsd-416747-10-[Al3Zr]	-0.7773	-0.77811
icsd-640726-01-[CuSmP2]	-0.7773	-0.77812
icsd-188260-01-[Heusler-AlCu2Mn]	-0.7768	-0.77515
icsd-189695-10-[CuHg2Ti]	-0.7768	-0.77515
icsd-181127-01-[Auricupride-AuCu3]	-0.77674	-0.7767
icsd-648572-10-[CuInPt2]	-0.77674	-0.7767
icsd-99787-01-[Fe3Pt]	-0.77674	-0.7767
icsd-609153-10-[AlPt3]	-0.77672	-0.77671
icsd-69199-10-[U3Si]	-0.77661	-0.77673
icsd-420250-10-[LiPd2Tl]	-0.7756	-0.77546
icsd-105191-10-[Al3Ti]	-0.77559	-0.77546
icsd-650527-01-[CsCl]	-0.77455	-0.77334
icsd-648748-10-[Pd4Se]	-0.77373	-0.77375
icsd-42428-01-[Fe3Pt]	-0.7731	-0.77334
icsd-633467-01-[FeSe(tP2)]	-0.77293	-0.77316
icsd-108707-01-[HgMn]	-0.77291	-0.77315
icsd-59508-01-[AuCu]	-0.77291	-0.77315
icsd-106325-01-[BiIn]	-0.77269	-0.77296
icsd-59586-10-[Pd5Th3]	-0.77081	-0.77076
icsd-155842-01-[Co5Fe11]	-0.76864	-0.76864
icsd-100654-01-[BiSe]	-0.76707	-0.76858
icsd-16504-10-[CrSi2]	-0.76063	-0.76002
icsd-635642-10-[Hg5Mn2]	-0.7591	-0.76883
icsd-188260-10-[Heusler-AlCu2Mn]	-0.75861	-0.75879
icsd-189695-01-[CuHg2Ti]	-0.7586	-0.75879
icsd-58745-10-[Fe6Ge6Mg]	-0.75846	-0.75687
icsd-105191-01-[Al3Ti]	-0.75839	-0.75845
icsd-420250-01-[LiPd2Tl]	-0.75837	-0.75841
icsd-635208-10-[CoGa3]	-0.75659	-0.75805
icsd-611457-01-[NbAs]	-0.75618	-0.75607
icsd-105636-01-[PbU]	-0.75617	-0.75607
icsd-69557-01-[CdI2(hP9)]	-0.74731	-0.74826
icsd-103775-01-[NaTl]	-0.74422	-0.74416
icsd-240119-01-[AlLi]	-0.74422	-0.74415
icsd-635060-01-[Fersilicite-FeSi]	-0.74226	-0.74279
icsd-73839-10-[Ni3S2]	-0.73534	-0.74972
icsd-181127-10-[Auricupride-AuCu3]	-0.7332	-0.73328
icsd-648572-01-[CuInPt2]	-0.73317	-0.73327
icsd-609153-01-[AlPt3]	-0.73317	-0.73312
icsd-99787-10-[Fe3Pt]	-0.73312	-0.73324
icsd-69199-01-[U3Si]	-0.7331	-0.73305
icsd-161133-10-[Fe2Si(HT)]	-0.71404	-0.71408
icsd-105948-01-[InNi2]	-0.71401	-0.71406
icsd-635642-01-[Hg5Mn2]	-0.71362	-0.71526
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-0.71056	-0.71044
icsd-639227-10-[Si2U3]	-0.70903	-0.70863
icsd-5258-01-[FeSi2]	-0.68952	-0.6893
icsd-644708-01-[WC]	-0.68762	-0.68685
icsd-659856-01-[LiPt]	-0.68731	-0.68671
icsd-659806-01-[GeTe(subcell)]	-0.68525	-0.68444
icsd-639037-01-[HgIn]	-0.68525	-0.68444
icsd-52294-01-[GeTe(supercell)]	-0.68525	-0.68444
icsd-611618-01-[TiAs]	-0.68428	-0.6839
icsd-618702-01-[ScTe]	-0.68427	-0.68391
icsd-168897-01-[LaI]	-0.68328	-0.68351
icsd-626692-01-[Nickeline-NiAs]	-0.68328	-0.68351
icsd-42472-01-[CoO]	-0.67642	-0.67573
icsd-181788-01-[NaCl]	-0.6761	-0.67566
icsd-73839-01-[Ni3S2]	-0.65996	-0.65871
icsd-655706-01-[Cu2Te(HT)]	-0.64711	-0.64722
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-0.63638	-0.63684
icsd-625334-10-[Laves(2H)-MgZn2]	-0.60065	-0.60002
icsd-161109-01-[CoSn]	-0.58868	-0.58991
icsd-248490-10-[Pt2Si]	-0.56414	-0.56401
icsd-638227-10-[Fluorite-CaF2]	-0.56409	-0.56384
icsd-246555-01-[Co2Nd]	-0.55048	-0.55
icsd-639148-10-[NiHg4]	-0.38026	-0.3798
icsd-108762-10-[Hg4Pt]	-0.38026	-0.3798
icsd-424636-10-[MnGa4]	-0.38025	-0.3798

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.227	7.594	7.694	9.921	90.0	90.0	90.0
DFT	35.903	8.313	8.313	8.313	90.0	90.0	90.0

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

1	2	3	4	5	6
19.6	6.0	5.2	0.0	0.0	0.0
6.0	17.4	-0.5	0.0	0.0	0.0
5.2	-0.5	19.1	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	-6.0	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.428	6.313	6.313	7.898	90.0	90.0	120.0
DFT	45.454	6.243	6.243	8.08	90.0	90.0	120.0

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

1	2	3	4	5	6
6.7	4.8	1.4	0.0	0.0	0.0
4.8	6.7	1.4	0.0	0.0	0.0
1.4	1.4	10.1	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.488	4.217	4.217	4.217	90.0	90.0	90.0
DFT	40.762	4.28	4.28	5.14	90.0	90.0	120.0

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

1	2	3	4	5	6
8.3	5.7	5.7	0.0	0.0	0.0
5.7	8.3	5.7	0.0	0.0	0.0
5.7	5.7	8.3	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	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	56.746	11.226	11.226	4.503	90.0	90.0	90.0
DFT	57.665	11.365	11.365	4.464	90.0	90.0	90.0

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

1	2	3	4	5	6
7.1	4.6	3.4	0.0	0.0	1.3
4.6	7.1	3.4	0.0	0.0	-1.3
3.4	3.4	8.7	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
1.3	-1.3	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.188	5.153	5.153	7.287	90.0	90.0	90.0
DFT	24.175	5.075	5.075	7.509	90.0	90.0	90.0

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

1	2	3	4	5	6
-29.6	68.6	18.3	0.0	0.0	0.0
68.6	-29.6	18.3	0.0	0.0	0.0
18.3	18.3	20.7	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	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.488	4.217	4.217	4.217	90.0	90.0	90.0
DFT	37.613	4.221	4.221	4.221	90.0	90.0	90.0

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

1	2	3	4	5	6
8.3	5.7	5.7	0.0	0.0	0.0
5.7	8.3	5.7	0.0	0.0	0.0
5.7	5.7	8.3	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	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.548	5.869	5.869	5.869	90.0	90.0	90.0
DFT	51.187	5.894	5.894	5.894	90.0	90.0	90.0

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

1	2	3	4	5	6
7.2	3.2	3.2	0.0	0.0	0.0
3.2	7.2	3.2	0.0	0.0	0.0
3.2	3.2	7.2	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.084	5.506	5.506	9.318	90.0	90.0	90.0
DFT	48.2	5.511	5.511	9.523	90.0	90.0	90.0

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

1	2	3	4	5	6
6.2	2.8	4.0	0.0	0.0	0.0
2.8	6.2	4.0	0.0	0.0	0.0
4.0	4.0	14.4	0.0	0.0	0.0
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.968	3.847	3.847	28.08	90.0	90.0	90.0
DFT	26.372	3.813	3.813	29.02	90.0	90.0	90.0

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

1	2	3	4	5	6
23.7	16.5	14.7	0.0	0.0	0.0
16.5	23.7	14.7	0.0	0.0	0.0
14.7	14.7	26.5	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.489	6.753	6.753	6.753	90.0	90.0	90.0
DFT	38.279	6.74	6.74	6.74	90.0	90.0	90.0

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

1	2	3	4	5	6
-2.2	12.2	12.2	0.0	-0.1	0.0
12.2	-2.3	12.2	0.0	0.0	0.0
12.2	12.2	-2.2	0.0	0.1	0.0
0.0	0.0	0.0	-32.7	0.0	0.0
-0.1	0.0	0.1	0.0	-32.9	0.0
0.0	0.0	0.0	0.0	0.0	-32.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.945	8.93	8.93	5.135	90.0	90.0	90.0
DFT	43.175	9.178	9.178	5.125	90.0	90.0	90.0

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

1	2	3	4	5	6
12.8	1.8	3.0	0.0	0.0	0.0
1.8	12.8	3.0	0.0	0.0	0.0
3.0	3.0	9.5	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	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.994	8.855	8.855	6.125	90.0	90.0	120.0
DFT	50.883	8.561	8.561	6.414	90.0	90.0	120.0

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

1	2	3	4	5	6
4.7	2.2	2.4	0.0	0.0	0.0
2.2	4.7	2.4	0.0	0.0	0.0
2.4	2.4	4.2	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	1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.853	4.448	15.291	9.224	90.0	90.0	90.0
DFT	34.363	4.578	15.231	8.871	90.0	90.0	90.0

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

1	2	3	4	5	6
25.7	-0.2	7.9	0.0	-3072.2	0.0
-0.2	22.5	5.6	0.0	-23815.4	0.0
7.9	5.6	16.9	0.0	-9075.5	0.0
0.0	0.0	0.0	-2.4	0.0	0.0
-3072.2	-23815.4	-9075.5	0.0	-3.7	0.0
0.0	0.0	0.0	0.0	0.0	1902.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.958	4.679	4.679	7.936	90.0	90.0	90.0
DFT	28.574	4.676	4.676	7.843	90.0	90.0	90.0

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

1	2	3	4	5	6
31.4	-1.8	6.6	0.0	0.0	0.0
-1.8	31.4	6.6	0.0	0.0	0.0
6.6	6.6	19.3	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.581	7.722	7.722	4.273	90.0	90.0	120.0
DFT	27.75	7.865	7.865	4.144	90.0	90.0	120.0

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

1	2	3	4	5	6
20.6	13.4	10.6	0.0	0.0	0.0
13.4	20.6	10.6	0.0	0.0	0.0
10.6	10.6	36.2	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	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.946	7.426	7.426	8.692	90.0	90.0	120.0
DFT	26.555	8.175	8.175	7.34	90.0	90.0	120.0

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

1	2	3	4	5	6
20.2	12.5	15.6	-47139.6	-47139.6	0.1
12.5	20.2	15.6	-49729.0	-49729.0	0.0
15.6	15.6	20.6	-14640.5	-14640.5	0.0
-47139.6	-49729.0	-14640.5	7.2	1.0	-4812.6
-47139.6	-49729.0	-14640.5	1.0	6.1	-4812.6
0.1	0.0	0.0	-4812.6	-4812.6	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.015	9.577	9.577	5.214	90.0	90.0	120.0
DFT	47.011	9.739	9.739	5.15	90.0	90.0	120.0

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

1	2	3	4	5	6
7.2	1.1	2.8	0.0	0.0	0.0
1.1	7.2	2.8	0.0	0.0	0.0
2.8	2.8	6.7	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	5.6	0.0
0.0	0.0	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.802	6.424	6.424	5.283	90.0	90.0	90.0
DFT	21.756	6.411	6.411	5.293	90.0	90.0	90.0

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

1	2	3	4	5	6
58.3	20.0	11.0	0.0	0.0	0.0
20.0	58.3	11.0	0.0	0.0	0.0
11.0	11.0	33.3	0.0	0.0	0.0
0.0	0.0	0.0	-75.1	0.0	0.0
0.0	0.0	0.0	0.0	-75.1	0.0
0.0	0.0	0.0	0.0	0.0	16.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.245	13.352	6.873	8.636	90.0	90.0	124.79
DFT	54.975	8.17	8.17	11.411	90.0	90.0	120.0

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

1	2	3	4	5	6
2253.3	-1555.0	1876.0	0.0	0.0	-1480.2
-1555.0	10.3	4.0	0.0	0.0	1559.1
1876.0	4.0	10.1	0.0	0.0	-1873.6
0.0	0.0	0.0	1.8	-0.5	0.0
0.0	0.0	0.0	-0.5	-0.3	0.0
-1480.2	1559.1	-1873.6	0.0	0.0	716.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.523	8.344	8.344	4.331	90.0	90.0	103.89
DFT	34.207	7.322	7.322	6.63	90.0	90.0	120.0

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

1	2	3	4	5	6
18.3	12.6	7.3	0.0	0.0	0.3
12.6	19.5	10.0	0.0	0.0	2.1
7.3	10.0	36.8	0.0	0.0	5.5
0.0	0.0	0.0	4.8	2.3	0.0
0.0	0.0	0.0	2.3	3.6	0.0
0.3	2.1	5.5	0.0	0.0	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.188	7.287	7.287	7.287	90.0	90.0	90.0
DFT	24.117	7.28	7.28	7.28	90.0	90.0	90.0

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

1	2	3	4	5	6
20.7	18.3	18.3	0.0	0.0	0.0
18.3	20.7	18.3	0.0	0.0	0.0
18.3	18.3	20.7	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	-49.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.59	6.54	4.407	5.437	90.0	90.0	109.69
DFT	30.03	5.62	5.62	6.587	90.0	90.0	120.0

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

1	2	3	4	5	6
39.5	4.4	7.9	0.0	0.0	8.9
4.4	39.0	22.3	0.0	0.0	-8.7
7.9	22.3	45.9	0.0	0.0	-5.9
0.0	0.0	0.0	22.2	-4.1	0.0
0.0	0.0	0.0	-4.1	12.2	0.0
8.9	-8.7	-5.9	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.09	4.708	4.708	4.708	90.0	90.0	90.0
DFT	25.662	4.682	4.682	4.682	90.0	90.0	90.0

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

1	2	3	4	5	6
22.8	9.4	9.4	0.0	0.0	0.0
9.4	22.8	9.4	0.0	0.0	0.0
9.4	9.4	22.8	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.488	4.217	4.217	8.433	90.0	90.0	90.0
DFT	40.513	4.238	4.238	10.42	90.0	90.0	120.0

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

1	2	3	4	5	6
8.3	5.7	5.7	0.0	0.0	0.0
5.7	8.3	5.7	0.0	0.0	0.0
5.7	5.7	8.3	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	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.13	5.577	5.577	11.093	90.0	90.0	90.0
DFT	51.393	5.891	5.891	11.847	90.0	90.0	90.0

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

1	2	3	4	5	6
7.2	2.7	2.9	0.0	0.0	0.0
2.7	7.2	2.9	0.0	0.0	0.0
2.9	2.9	18.2	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	12.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.136	10.058	10.058	3.473	90.0	90.0	90.0
DFT	36.173	9.971	9.971	3.638	90.0	90.0	90.0

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

1	2	3	4	5	6
16.4	17.1	6.2	0.0	0.0	0.0
17.1	16.4	6.2	0.0	0.0	0.0
6.2	6.2	14.3	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.859	6.188	6.188	9.357	90.0	90.0	120.0
DFT	25.271	6.092	6.092	9.437	90.0	90.0	120.0

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

1	2	3	4	5	6
12.9	8.0	12.0	0.0	0.0	0.0
8.0	12.9	12.0	0.0	0.0	0.0
12.0	12.0	41.9	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.933	6.819	6.819	9.82	90.0	90.0	120.0
DFT	45.996	6.806	6.806	10.319	90.0	90.0	120.0

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

1	2	3	4	5	6
11.7	6.9	0.6	0.0	0.0	0.0
6.9	11.7	0.6	0.0	0.0	0.0
0.6	0.6	9.2	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.438	8.198	8.198	8.198	90.0	90.0	90.0
DFT	33.34	8.11	8.11	8.11	90.0	90.0	90.0

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

1	2	3	4	5	6
4.5	5.5	5.5	0.0	0.0	-6567.9
5.5	4.5	5.5	0.0	0.0	7803.6
5.5	5.5	4.5	0.0	0.0	-25448.1
0.0	0.0	0.0	-74649.1	-32926.6	-2628.2
0.0	0.0	0.0	-32926.6	-74649.1	-26793.4
-6567.9	7803.6	-25448.1	-2628.2	-26793.4	-5232.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.009	8.419	8.419	13.295	90.0	90.0	120.0
DFT	51.068	8.421	8.421	13.307	90.0	90.0	120.0

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

1	2	3	4	5	6
6.5	3.3	2.7	0.0	0.0	0.0
3.3	6.5	2.7	0.0	0.0	0.0
2.7	2.7	9.9	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	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.557	5.931	5.931	22.993	90.0	90.0	90.0
DFT	51.486	5.944	5.944	23.316	90.0	90.0	90.0

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

1	2	3	4	5	6
5.0	4.0	3.9	0.0	0.0	0.0
4.0	5.0	3.9	0.0	0.0	0.0
3.9	3.9	7.4	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.488	4.217	4.217	4.217	90.0	90.0	90.0
DFT	37.231	4.086	4.086	4.461	90.0	90.0	90.0

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

1	2	3	4	5	6
8.3	5.7	5.7	0.0	0.0	0.0
5.7	8.3	5.7	0.0	0.0	0.0
5.7	5.7	8.3	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	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.949	9.342	9.342	9.342	90.0	90.0	90.0
DFT	50.878	9.337	9.337	9.337	90.0	90.0	90.0

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

1	2	3	4	5	6
5.9	5.7	5.7	0.0	0.0	0.0
5.7	5.9	5.7	0.0	0.0	0.0
5.7	5.7	5.9	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	2.4