gtinv-722 (Be-Al-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	Al

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]	-3.5918	-3.58153
icsd-409859-01-[La2Sb]	-3.54537	-3.54642
icsd-625334-10-[Laves(2H)-MgZn2]	-3.54216	-3.54409
icsd-246555-01-[Co2Nd]	-3.53678	-3.53413
icsd-610464-01-[PbClF/Cu2Sb]	-3.50254	-3.50851
icsd-104506-10-[Ni3Sn]	-3.46421	-3.48856
icsd-42773-01-[IrGe4]	-3.46004	-3.46421
icsd-30446-01-[Fe2B]	-3.45882	-3.459
icsd-248490-10-[Pt2Si]	-3.45002	-3.45613
icsd-638227-10-[Fluorite-CaF2]	-3.44998	-3.45628
icsd-169457-10-[ZrH2]	-3.44997	-3.45613
icsd-260285-10-[UCl3]	-3.41631	-3.41331
icsd-105521-01-[Al5W]	-3.40916	-3.41707
icsd-107998-01-[MoNi4]	-3.40621	-3.40037
icsd-97006-01-[InMg2]	-3.3867	-3.38626
icsd-58471-01-[CuZr2]	-3.37684	-3.37561
icsd-58607-10-[Au2Ti]	-3.37681	-3.37561
icsd-652553-10-[AlCr2-MoSi2]	-3.37681	-3.3756
icsd-649037-10-[Ni3Ti]	-3.37618	-3.36689
icsd-629406-10-[Cu4Ti3]	-3.37375	-3.37796
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.37117	-3.36951
icsd-97006-10-[InMg2]	-3.3688	-3.37851
icsd-105191-10-[Al3Ti]	-3.36869	-3.36487
icsd-420250-10-[LiPd2Tl]	-3.36869	-3.36487
icsd-69199-10-[U3Si]	-3.36741	-3.36635
icsd-181127-01-[Auricupride-AuCu3]	-3.3674	-3.36648
icsd-99787-01-[Fe3Pt]	-3.3674	-3.36647
icsd-648572-10-[CuInPt2]	-3.3674	-3.36648
icsd-609153-10-[AlPt3]	-3.3674	-3.36635
icsd-167735-01-[Ru2B3]	-3.36619	-3.36595
icsd-643301-10-[Au3Cd]	-3.36551	-3.36664
icsd-416747-10-[Al3Zr]	-3.36549	-3.36663
icsd-640726-01-[CuSmP2]	-3.36549	-3.36663
icsd-611176-01-[Fe2P]	-3.36489	-3.3572
icsd-150584-01-[Fe13Ge3]	-3.36429	-3.33485
icsd-639227-10-[Si2U3]	-3.36407	-3.36356
icsd-105726-01-[Pd5Ti3]	-3.36348	-3.36397
icsd-16606-10-[Nb3Te4]	-3.36333	-3.34659
icsd-107998-10-[MoNi4]	-3.35784	-3.35727
icsd-629380-10-[Al3Os2]	-3.35695	-3.35418
icsd-161109-01-[CoSn]	-3.35651	-3.37191
icsd-629406-01-[Cu4Ti3]	-3.35485	-3.3553
icsd-239-10-[Cu3Se2]	-3.34943	-3.35029
icsd-103995-10-[Ga3Ti2]	-3.3493	-3.34251
icsd-610464-10-[PbClF/Cu2Sb]	-3.34636	-3.3558
icsd-105191-01-[Al3Ti]	-3.34203	-3.34162
icsd-420250-01-[LiPd2Tl]	-3.34202	-3.34162
icsd-416747-01-[Al3Zr]	-3.33974	-3.34215
icsd-640726-10-[CuSmP2]	-3.33974	-3.34215
icsd-643301-01-[Au3Cd]	-3.33973	-3.34213
icsd-69199-01-[U3Si]	-3.33958	-3.34207
icsd-609153-01-[AlPt3]	-3.33958	-3.34207
icsd-181127-10-[Auricupride-AuCu3]	-3.33958	-3.34188
icsd-99787-10-[Fe3Pt]	-3.33958	-3.34188
icsd-648572-01-[CuInPt2]	-3.33958	-3.34188
icsd-69557-10-[CdI2(hP9)]	-3.339	-3.33991
icsd-648748-10-[Pd4Se]	-3.33777	-3.34766
icsd-105521-10-[Al5W]	-3.33706	-3.33637
icsd-652553-01-[AlCr2-MoSi2]	-3.33429	-3.33482
icsd-58607-01-[Au2Ti]	-3.33421	-3.33482
icsd-58471-10-[CuZr2]	-3.33374	-3.33488
icsd-629380-01-[Al3Os2]	-3.33293	-3.33345
icsd-105726-10-[Pd5Ti3]	-3.33249	-3.33243
icsd-155842-10-[Co5Fe11]	-3.33146	-3.33177
icsd-59586-10-[Pd5Th3]	-3.32784	-3.32596
icsd-103995-01-[Ga3Ti2]	-3.32465	-3.32229
icsd-106325-01-[BiIn]	-3.32382	-3.32401
icsd-185626-10-[Al3Ni2]	-3.32381	-3.29482
icsd-42428-01-[Fe3Pt]	-3.32379	-3.32398
icsd-108707-01-[HgMn]	-3.32375	-3.32398
icsd-59508-01-[AuCu]	-3.32375	-3.32398
icsd-633467-01-[FeSe(tP2)]	-3.32375	-3.32398
icsd-16504-10-[CrSi2]	-3.32165	-3.33059
icsd-5258-01-[FeSi2]	-3.32059	-3.32399
icsd-649037-01-[Ni3Ti]	-3.32041	-3.32475
icsd-102712-01-[CoU]	-3.31518	-3.31543
icsd-611457-01-[NbAs]	-3.31442	-3.31523
icsd-105636-01-[PbU]	-3.31442	-3.31523
icsd-240119-01-[AlLi]	-3.31436	-3.31522
icsd-639879-01-[In5In4]	-3.31084	-3.32441
icsd-42773-10-[IrGe4]	-3.31002	-3.30928
icsd-100654-01-[BiSe]	-3.30993	-3.31145
icsd-260285-01-[UCl3]	-3.30651	-3.3079
icsd-104506-01-[Ni3Sn]	-3.30649	-3.30772
icsd-409859-10-[La2Sb]	-3.30631	-3.30589
icsd-16606-01-[Nb3Te4]	-3.30516	-3.29349
icsd-635208-10-[CoGa3]	-3.30248	-3.29614
icsd-52294-01-[GeTe(supercell)]	-3.30183	-3.31234
icsd-659806-01-[GeTe(subcell)]	-3.30166	-3.31234
icsd-639037-01-[HgIn]	-3.30166	-3.31234
icsd-69557-01-[CdI2(hP9)]	-3.29416	-3.29912
icsd-155842-01-[Co5Fe11]	-3.2914	-3.27692
icsd-16504-01-[CrSi2]	-3.28674	-3.28844
icsd-161133-10-[Fe2Si(HT)]	-3.28364	-3.28182
icsd-105948-01-[InNi2]	-3.28364	-3.28182
icsd-59586-01-[Pd5Th3]	-3.28308	-3.27188
icsd-635060-01-[Fersilicite-FeSi]	-3.27898	-3.2706
icsd-639879-10-[In5In4]	-3.27659	-3.27527
icsd-239-01-[Cu3Se2]	-3.2761	-3.27699
icsd-106786-10-[Hg2Pt]	-3.27508	-3.27834
icsd-189695-10-[CuHg2Ti]	-3.27325	-3.26788
icsd-188260-01-[Heusler-AlCu2Mn]	-3.27325	-3.26788
icsd-650527-01-[CsCl]	-3.27162	-3.28049
icsd-611618-01-[TiAs]	-3.27089	-3.25818
icsd-618702-01-[ScTe]	-3.27088	-3.25818
icsd-635642-01-[Hg5Mn2]	-3.27067	-3.26963
icsd-648748-01-[Pd4Se]	-3.26264	-3.26432
icsd-150584-10-[Fe13Ge3]	-3.25192	-3.25396
icsd-635642-10-[Hg5Mn2]	-3.24798	-3.24639
icsd-626692-01-[Nickeline-NiAs]	-3.24175	-3.22617
icsd-168897-01-[LaI]	-3.24175	-3.22617
icsd-188260-10-[Heusler-AlCu2Mn]	-3.23458	-3.23287
icsd-189695-01-[CuHg2Ti]	-3.23458	-3.23287
icsd-659856-01-[LiPt]	-3.22936	-3.23456
icsd-644708-01-[WC]	-3.22936	-3.23457
icsd-618295-01-[MoC1-x]	-3.22592	-3.22813
icsd-424636-10-[MnGa4]	-3.22126	-3.21735
icsd-108762-10-[Hg4Pt]	-3.22126	-3.21735
icsd-639148-10-[NiHg4]	-3.22126	-3.21735
icsd-659829-10-[Al2Li3]	-3.21275	-3.199
icsd-611176-10-[Fe2P]	-3.21223	-3.24035
icsd-58745-01-[Fe6Ge6Mg]	-3.20097	-3.20529
icsd-167735-10-[Ru2B3]	-3.19909	-3.19511
icsd-161133-01-[Fe2Si(HT)]	-3.19498	-3.19536
icsd-105948-10-[InNi2]	-3.19498	-3.19536
icsd-659829-01-[Al2Li3]	-3.19461	-3.17814
icsd-103775-01-[NaTl]	-3.15371	-3.15705
icsd-73839-01-[Ni3S2]	-3.14718	-3.12905
icsd-185626-01-[Al3Ni2]	-3.14579	-3.12384
icsd-5258-10-[FeSi2]	-3.12884	-3.12779
icsd-655706-01-[Cu2Te(HT)]	-3.11389	-3.12434
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.09805	-3.09938
icsd-639227-01-[Si2U3]	-3.07771	-3.07791
icsd-262070-01-[AlLi(hP8)]	-3.07604	-3.07873
icsd-655706-10-[Cu2Te(HT)]	-3.06261	-3.05689
icsd-169457-01-[ZrH2]	-3.05408	-3.05484
icsd-638227-01-[Fluorite-CaF2]	-3.05408	-3.05496
icsd-248490-01-[Pt2Si]	-3.05407	-3.05484
icsd-73839-10-[Ni3S2]	-3.05193	-2.98825
icsd-55492-01-[BaPt]	-3.00333	-3.00194
icsd-106786-01-[Hg2Pt]	-3.00262	-3.00807
icsd-635208-01-[CoGa3]	-2.96335	-2.97132
icsd-30446-10-[Fe2B]	-2.95335	-2.95267
icsd-625334-01-[Laves(2H)-MgZn2]	-2.95325	-2.95668
icsd-181788-01-[NaCl]	-2.90578	-2.904
icsd-42472-01-[CoO]	-2.90577	-2.90396
icsd-246555-10-[Co2Nd]	-2.89832	-2.8987
icsd-639148-01-[NiHg4]	-2.67725	-2.67344
icsd-108762-01-[Hg4Pt]	-2.67725	-2.67344
icsd-424636-01-[MnGa4]	-2.67725	-2.67344

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.249	5.809	5.809	5.809	90.0	90.0	90.0
DFT	12.537	5.854	5.854	5.854	90.0	90.0	90.0

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

1	2	3	4	5	6
94.0	105.6	105.6	0.0	0.0	0.0
105.6	94.0	105.6	0.0	0.0	0.0
105.6	105.6	94.0	0.0	0.0	0.0
0.0	0.0	0.0	23.6	0.0	0.0
0.0	0.0	0.0	0.0	23.6	0.0
0.0	0.0	0.0	0.0	0.0	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.113	4.603	3.615	4.358	90.0	90.0	113.12
DFT	11.383	4.051	4.051	4.806	90.0	90.0	120.0

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

1	2	3	4	5	6
126.0	80.8	54.5	0.0	0.0	3.6
80.8	183.0	77.6	0.0	0.0	-33.3
54.5	77.6	221.5	0.0	0.0	-12.1
0.0	0.0	0.0	86.1	-16.3	0.0
0.0	0.0	0.0	-16.3	54.8	0.0
3.6	-33.3	-12.1	0.0	0.0	38.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.746	2.716	2.716	3.992	90.0	90.0	120.0
DFT	12.831	2.722	2.722	3.999	90.0	90.0	120.0

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

1	2	3	4	5	6
94.5	60.4	53.0	0.0	0.0	0.0
60.4	94.5	53.0	0.0	0.0	0.0
53.0	53.0	196.6	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.088	5.404	5.404	3.455	90.0	90.0	90.0
DFT	10.08	5.403	5.403	3.452	90.0	90.0	90.0

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

1	2	3	4	5	6
144.9	34.2	49.2	0.0	0.0	7.6
34.2	144.9	49.2	0.0	0.0	-7.6
49.2	49.2	152.4	0.0	0.0	0.0
0.0	0.0	0.0	39.7	0.0	0.0
0.0	0.0	0.0	0.0	39.7	0.0
7.6	-7.6	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.713	3.89	3.89	7.778	90.0	90.0	90.0
DFT	14.622	3.885	3.885	7.75	90.0	90.0	90.0

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

1	2	3	4	5	6
132.4	71.8	58.7	0.0	0.0	0.0
71.8	132.4	58.7	0.0	0.0	0.0
58.7	58.7	154.2	0.0	0.0	0.0
0.0	0.0	0.0	46.8	0.0	0.0
0.0	0.0	0.0	0.0	46.8	0.0
0.0	0.0	0.0	0.0	0.0	45.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.083	2.891	2.891	2.891	90.0	90.0	90.0
DFT	12.332	2.911	2.911	2.911	90.0	90.0	90.0

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

1	2	3	4	5	6
39.2	92.2	92.2	0.0	0.0	0.0
92.2	39.2	92.2	0.0	0.0	0.0
92.2	92.2	39.2	0.0	0.0	0.0
0.0	0.0	0.0	52.4	0.0	0.0
0.0	0.0	0.0	0.0	52.4	0.0
0.0	0.0	0.0	0.0	0.0	52.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.395	3.464	3.464	3.464	90.0	90.0	90.0
DFT	10.537	3.48	3.48	3.48	90.0	90.0	90.0

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

1	2	3	4	5	6
163.6	45.4	45.4	0.0	0.0	0.0
45.4	163.6	45.4	0.0	0.0	0.0
45.4	45.4	163.6	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	38.5	0.0
0.0	0.0	0.0	0.0	0.0	38.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.154	3.446	3.446	5.637	90.0	90.0	90.0
DFT	11.107	3.475	3.475	5.52	90.0	90.0	90.0

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

1	2	3	4	5	6
155.8	28.1	67.9	0.0	0.0	0.0
28.1	155.8	67.9	0.0	0.0	0.0
67.9	67.9	205.8	0.0	0.0	0.0
0.0	0.0	0.0	72.5	0.0	0.0
0.0	0.0	0.0	0.0	72.5	0.0
0.0	0.0	0.0	0.0	0.0	66.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.657	3.885	3.885	15.535	90.0	90.0	90.0
DFT	14.628	3.889	3.889	15.478	90.0	90.0	90.0

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

1	2	3	4	5	6
134.1	61.0	52.9	0.0	0.0	0.0
61.0	134.1	52.9	0.0	0.0	0.0
52.9	52.9	139.7	0.0	0.0	0.0
0.0	0.0	0.0	42.5	0.0	0.0
0.0	0.0	0.0	0.0	42.5	0.0
0.0	0.0	0.0	0.0	0.0	42.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.573	4.651	4.651	4.651	90.0	90.0	90.0
DFT	12.762	4.674	4.674	4.674	90.0	90.0	90.0

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

1	2	3	4	5	6
105.2	79.8	79.8	0.0	0.0	0.0
79.8	105.2	79.8	0.0	0.0	0.0
79.8	79.8	105.2	0.0	0.0	0.0
0.0	0.0	0.0	-216.2	0.0	0.0
0.0	0.0	0.0	0.0	-216.2	0.0
0.0	0.0	0.0	0.0	0.0	-216.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.602	7.088	7.088	2.508	90.0	90.0	90.0
DFT	13.105	7.315	7.315	2.449	90.0	90.0	90.0

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

1	2	3	4	5	6
-254916.1	447660.5	182669.7	0.0	0.0	123484.1
447660.5	-640106.0	186861.4	0.0	0.0	88953.7
182669.7	186861.4	103129.6	0.0	0.0	-42112.9
0.0	0.0	0.0	27.4	0.0	0.0
0.0	0.0	0.0	0.0	27.4	0.0
123484.1	88953.7	-42112.9	0.0	0.0	3866.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.689	4.638	10.095	3.652	90.0	90.0	90.0
DFT	10.386	4.543	10.089	3.625	90.0	90.0	90.0

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

1	2	3	4	5	6
208.8	96.4	97.3	0.0	0.0	0.0
96.4	202.1	67.4	0.0	0.0	0.0
97.3	67.4	243.1	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	99.2	0.0
0.0	0.0	0.0	0.0	0.0	46.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.348	2.807	12.175	7.029	90.0	90.0	90.0
DFT	13.786	2.864	12.237	7.081	90.0	90.0	90.0

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

1	2	3	4	5	6
105.3	53.8	53.8	0.0	0.0	0.0
53.8	147.4	38.0	0.0	0.0	0.0
53.8	38.0	147.4	0.0	0.0	0.0
0.0	0.0	0.0	54.7	0.0	0.0
0.0	0.0	0.0	0.0	62.4	0.0
0.0	0.0	0.0	0.0	0.0	62.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.555	3.756	3.756	6.19	90.0	90.0	90.0
DFT	14.384	3.707	3.707	6.281	90.0	90.0	90.0

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

1	2	3	4	5	6
153.5	71.5	62.6	0.0	0.0	0.0
71.5	153.5	62.6	0.0	0.0	0.0
62.6	62.6	124.0	0.0	0.0	0.0
0.0	0.0	0.0	43.4	0.0	0.0
0.0	0.0	0.0	0.0	43.4	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.338	5.439	9.421	4.477	90.0	90.0	90.0
DFT	14.595	5.492	9.496	4.477	90.0	90.0	90.0

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

1	2	3	4	5	6
113.1	47.8	9.5	0.0	0.0	0.0
47.8	113.1	9.5	0.0	0.0	0.0
9.5	9.5	54.5	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.504	5.463	5.463	8.978	90.0	90.0	120.0
DFT	14.653	5.494	5.494	8.969	90.0	90.0	120.0

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

1	2	3	4	5	6
124.1	50.7	33.3	0.0	0.0	0.0
50.7	124.1	33.3	0.0	0.0	0.0
33.3	33.3	91.7	0.0	0.0	0.0
0.0	0.0	0.0	28.2	0.0	0.0
0.0	0.0	0.0	0.0	28.2	0.0
0.0	0.0	0.0	0.0	0.0	36.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.388	2.545	13.774	6.301	111.89	90.0	90.0
DFT	12.204	2.481	14.48	6.114	90.0	90.0	90.0

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

1	2	3	4	5	6
161.3	61.8	60.1	8.2	0.0	0.0
61.8	147.1	78.4	-5.8	0.0	0.0
60.1	78.4	150.3	2.8	0.0	0.0
8.2	-5.8	2.8	31.2	0.0	0.0
0.0	0.0	0.0	0.0	25.4	3.9
0.0	0.0	0.0	0.0	3.9	47.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.038	6.219	6.219	3.888	90.0	90.0	90.0
DFT	14.997	6.182	6.182	3.924	90.0	90.0	90.0

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

1	2	3	4	5	6
129.8	53.4	63.7	0.0	0.0	-0.7
53.4	129.8	63.7	0.0	0.0	0.7
63.7	63.7	122.5	0.0	0.0	0.0
0.0	0.0	0.0	46.4	0.0	0.0
0.0	0.0	0.0	0.0	46.4	0.0
-0.7	0.7	0.0	0.0	0.0	38.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.406	4.415	4.415	7.396	90.0	90.0	120.0
DFT	10.489	4.415	4.415	7.457	90.0	90.0	120.0

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

1	2	3	4	5	6
198.6	35.5	35.6	0.0	0.0	0.0
35.5	198.6	35.6	0.0	0.0	0.0
35.6	35.6	194.2	0.0	0.0	0.0
0.0	0.0	0.0	55.6	0.0	0.0
0.0	0.0	0.0	0.0	55.6	0.0
0.0	0.0	0.0	0.0	0.0	81.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.415	4.679	4.679	6.842	90.0	90.0	120.0
DFT	14.211	4.64	4.64	6.861	90.0	90.0	120.0

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

1	2	3	4	5	6
118.1	73.9	55.1	0.0	0.0	0.0
73.9	118.1	55.1	0.0	0.0	0.0
55.1	55.1	135.8	0.0	0.0	0.0
0.0	0.0	0.0	-21.7	0.0	0.0
0.0	0.0	0.0	0.0	-21.7	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.236	6.247	6.247	6.247	90.0	90.0	90.0
DFT	14.788	6.185	6.185	6.185	90.0	90.0	90.0

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

1	2	3	4	5	6
28.8	80.1	80.1	0.0	0.0	0.0
80.1	28.8	80.1	0.0	0.0	0.0
80.1	80.1	28.8	0.0	0.0	0.0
0.0	0.0	0.0	31.4	0.0	0.0
0.0	0.0	0.0	0.0	31.4	0.0
0.0	0.0	0.0	0.0	0.0	31.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.936	4.144	4.144	5.219	90.0	90.0	120.0
DFT	13.845	4.225	4.225	5.374	90.0	90.0	120.0

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

1	2	3	4	5	6
148.5	90.3	56.1	0.0	0.0	0.0
90.3	148.5	56.1	0.0	0.0	0.0
56.1	56.1	224.0	0.0	0.0	0.0
0.0	0.0	0.0	52.5	0.0	0.0
0.0	0.0	0.0	0.0	52.5	0.0
0.0	0.0	0.0	0.0	0.0	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.575	3.878	3.878	3.878	90.0	90.0	90.0
DFT	14.612	3.881	3.881	3.881	90.0	90.0	90.0

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

1	2	3	4	5	6
144.9	57.2	57.2	0.0	0.0	0.0
57.2	144.9	57.2	0.0	0.0	0.0
57.2	57.2	144.9	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	12.99	2.741	2.741	7.984	90.0	90.0	120.0
DFT	12.972	2.735	2.735	8.012	90.0	90.0	120.0

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

1	2	3	4	5	6
126.0	77.7	67.0	0.0	0.0	0.0
77.7	126.0	67.0	0.0	0.0	0.0
67.0	67.0	182.6	0.0	0.0	0.0
0.0	0.0	0.0	25.9	0.0	0.0
0.0	0.0	0.0	0.0	25.9	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.672	3.495	3.495	6.992	90.0	90.0	90.0
DFT	10.561	3.484	3.484	6.959	90.0	90.0	90.0

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

1	2	3	4	5	6
128.0	54.3	45.9	0.0	0.0	0.0
54.3	128.0	45.9	0.0	0.0	0.0
45.9	45.9	171.3	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
0.0	0.0	0.0	0.0	0.0	37.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.436	6.132	6.132	3.574	90.0	90.0	90.0
DFT	13.459	6.089	6.089	3.63	90.0	90.0	90.0

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

1	2	3	4	5	6
204.0	109.6	83.1	0.0	0.0	0.0
109.6	204.0	83.1	0.0	0.0	0.0
83.1	83.1	127.0	0.0	0.0	0.0
0.0	0.0	0.0	43.6	0.0	0.0
0.0	0.0	0.0	0.0	43.6	0.0
0.0	0.0	0.0	0.0	0.0	47.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.032	6.158	6.929	6.158	105.11	82.43	138.16
DFT	16.235	5.191	5.191	8.348	90.0	90.0	120.0

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

1	2	3	4	5	6
106.1	44.7	51.7	1.1	0.5	7.7
44.7	106.5	50.0	-0.2	-1.5	5.1
51.7	50.0	100.3	-6.9	-6.4	-7.3
1.1	-0.2	-6.9	29.4	-3.3	-6.6
0.5	-1.5	-6.4	-3.3	35.9	1.8
7.7	5.1	-7.3	-6.6	1.8	23.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.508	4.396	4.396	6.19	90.0	90.0	120.0
DFT	11.355	4.297	4.297	6.389	90.0	90.0	120.0

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

1	2	3	4	5	6
151.5	99.8	109.7	0.0	0.0	0.0
99.8	151.5	109.7	0.0	0.0	0.0
109.7	109.7	133.3	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	25.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.481	5.997	5.997	5.997	90.0	90.0	90.0
DFT	12.913	5.912	5.912	5.912	90.0	90.0	90.0

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

1	2	3	4	5	6
5.8	85.7	85.7	0.0	0.0	0.0
85.7	5.8	85.7	0.0	0.0	0.0
85.7	85.7	5.8	0.0	0.0	0.0
0.0	0.0	0.0	-84.3	0.0	0.0
0.0	0.0	0.0	0.0	-84.3	0.0
0.0	0.0	0.0	0.0	0.0	-84.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.607	5.051	5.051	7.68	90.0	90.0	120.0
DFT	10.462	4.843	4.843	8.241	90.0	90.0	120.0

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

1	2	3	4	5	6
113.6	112.4	98.4	0.0	0.0	0.0
112.4	113.6	98.4	0.0	0.0	0.0
98.4	98.4	203.9	0.0	0.0	0.0
0.0	0.0	0.0	58.9	0.0	0.0
0.0	0.0	0.0	0.0	58.9	0.0
0.0	0.0	0.0	0.0	0.0	0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.49	3.47	3.47	13.936	90.0	90.0	90.0
DFT	10.556	3.484	3.484	13.918	90.0	90.0	90.0

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

1	2	3	4	5	6
138.8	44.4	33.4	0.0	0.0	0.0
44.4	138.8	33.4	0.0	0.0	0.0
33.4	33.4	153.1	0.0	0.0	0.0
0.0	0.0	0.0	26.8	0.0	0.0
0.0	0.0	0.0	0.0	26.8	0.0
0.0	0.0	0.0	0.0	0.0	37.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.752	2.673	2.673	3.57	90.0	90.0	90.0
DFT	12.64	2.655	2.655	3.587	90.0	90.0	90.0

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

1	2	3	4	5	6
181.0	97.6	65.4	0.0	0.0	0.0
97.6	181.0	65.4	0.0	0.0	0.0
65.4	65.4	142.3	0.0	0.0	0.0
0.0	0.0	0.0	40.3	0.0	0.0
0.0	0.0	0.0	0.0	40.3	0.0
0.0	0.0	0.0	0.0	0.0	53.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.458	5.511	5.511	5.511	90.0	90.0	90.0
DFT	10.437	5.507	5.507	5.507	90.0	90.0	90.0

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

1	2	3	4	5	6
63.0	144.8	144.8	1576.5	89361.0	0.0
144.8	63.0	144.8	-23490.0	44803.2	0.0
144.8	144.8	63.0	-147437.8	-50247.7	0.0
1576.5	-23490.0	-147437.8	-105683.3	-13660.7	31435.2
89361.0	44803.2	-50247.7	-13660.7	5450.7	37011.3
0.0	0.0	0.0	31435.2	37011.3	-1495815.9