gtinv-257 (Al-Ba-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
0.2	-0.1541	icsd-42773-01-[IrGe4]
0.3333	-0.2404	icsd-610464-01-[PbClF/Cu2Sb]
1.0	0.0	Ba

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]	-3.27445	-3.28298
icsd-42773-01-[IrGe4]	-3.27115	-3.28
icsd-260285-10-[UCl3]	-3.20488	-3.20475
icsd-104506-10-[Ni3Sn]	-3.20483	-3.20473
icsd-610464-01-[PbClF/Cu2Sb]	-3.15001	-3.15018
icsd-150584-01-[Fe13Ge3]	-3.14103	-3.14321
icsd-246555-01-[Co2Nd]	-3.10838	-3.10835
icsd-107998-01-[MoNi4]	-3.09227	-3.09239
icsd-648748-01-[Pd4Se]	-3.09217	-3.09228
icsd-409859-01-[La2Sb]	-3.09028	-3.09073
icsd-625334-10-[Laves(2H)-MgZn2]	-3.07224	-3.07253
icsd-640726-01-[CuSmP2]	-3.04431	-3.0462
icsd-416747-10-[Al3Zr]	-3.0443	-3.04621
icsd-643301-10-[Au3Cd]	-3.04386	-3.04629
icsd-97006-01-[InMg2]	-3.03953	-3.03958
icsd-155842-01-[Co5Fe11]	-2.99174	-2.99384
icsd-649037-10-[Ni3Ti]	-2.98881	-2.98913
icsd-635642-10-[Hg5Mn2]	-2.98045	-2.9822
icsd-659829-10-[Al2Li3]	-2.96387	-2.96411
icsd-69199-10-[U3Si]	-2.94745	-2.94902
icsd-103995-10-[Ga3Ti2]	-2.92933	-2.9288
icsd-59586-10-[Pd5Th3]	-2.92397	-2.92418
icsd-639879-01-[In5In4]	-2.91039	-2.91079
icsd-58471-10-[CuZr2]	-2.90923	-2.90969
icsd-652553-01-[AlCr2-MoSi2]	-2.90923	-2.90969
icsd-58607-01-[Au2Ti]	-2.90922	-2.90968
icsd-189695-10-[CuHg2Ti]	-2.89372	-2.89375
icsd-188260-01-[Heusler-AlCu2Mn]	-2.89372	-2.89375
icsd-420250-10-[LiPd2Tl]	-2.89371	-2.89396
icsd-105191-10-[Al3Ti]	-2.8937	-2.89396
icsd-30446-10-[Fe2B]	-2.89209	-2.89133
icsd-239-01-[Cu3Se2]	-2.8909	-2.89002
icsd-105521-01-[Al5W]	-2.87291	-2.87292
icsd-99787-01-[Fe3Pt]	-2.85866	-2.85878
icsd-609153-10-[AlPt3]	-2.85866	-2.85903
icsd-648572-10-[CuInPt2]	-2.85866	-2.85882
icsd-181127-01-[Auricupride-AuCu3]	-2.85866	-2.85882
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.85746	-2.8576
icsd-16606-10-[Nb3Te4]	-2.84572	-2.845
icsd-105726-10-[Pd5Ti3]	-2.83413	-2.83496
icsd-167735-01-[Ru2B3]	-2.83074	-2.83013
icsd-69557-01-[CdI2(hP9)]	-2.82564	-2.82548
icsd-106786-01-[Hg2Pt]	-2.80398	-2.80423
icsd-629380-01-[Al3Os2]	-2.78947	-2.78972
icsd-161133-01-[Fe2Si(HT)]	-2.73245	-2.73319
icsd-105948-10-[InNi2]	-2.73245	-2.73319
icsd-629406-01-[Cu4Ti3]	-2.73169	-2.73306
icsd-102712-01-[CoU]	-2.6901	-2.69338
icsd-650527-01-[CsCl]	-2.65858	-2.65862
icsd-59508-01-[AuCu]	-2.65847	-2.65863
icsd-108707-01-[HgMn]	-2.65847	-2.65863
icsd-633467-01-[FeSe(tP2)]	-2.65847	-2.65863
icsd-106325-01-[BiIn]	-2.65847	-2.6588
icsd-42428-01-[Fe3Pt]	-2.65847	-2.65861
icsd-169457-01-[ZrH2]	-2.65767	-2.65714
icsd-635208-01-[CoGa3]	-2.65191	-2.65115
icsd-16504-10-[CrSi2]	-2.64739	-2.64875
icsd-73839-01-[Ni3S2]	-2.61375	-2.61215
icsd-639879-10-[In5In4]	-2.6089	-2.60871
icsd-16606-01-[Nb3Te4]	-2.60879	-2.62047
icsd-5258-10-[FeSi2]	-2.56044	-2.56019
icsd-639227-10-[Si2U3]	-2.54608	-2.54633
icsd-629380-10-[Al3Os2]	-2.54294	-2.54353
icsd-161109-01-[CoSn]	-2.53919	-2.54031
icsd-100654-01-[BiSe]	-2.53595	-2.53652
icsd-611176-10-[Fe2P]	-2.53567	-2.5363
icsd-105636-01-[PbU]	-2.52805	-2.52733
icsd-611457-01-[NbAs]	-2.52805	-2.52733
icsd-618295-01-[MoC1-x]	-2.51872	-2.51859
icsd-629406-10-[Cu4Ti3]	-2.51671	-2.5134
icsd-105726-01-[Pd5Ti3]	-2.51392	-2.51523
icsd-639227-01-[Si2U3]	-2.51127	-2.51201
icsd-635060-01-[Fersilicite-FeSi]	-2.50911	-2.51175
icsd-185626-10-[Al3Ni2]	-2.50094	-2.49877
icsd-262070-01-[AlLi(hP8)]	-2.48877	-2.48864
icsd-103995-01-[Ga3Ti2]	-2.48693	-2.49109
icsd-59586-01-[Pd5Th3]	-2.48253	-2.48357
icsd-58471-01-[CuZr2]	-2.46613	-2.46664
icsd-58607-10-[Au2Ti]	-2.46611	-2.46664
icsd-652553-10-[AlCr2-MoSi2]	-2.4661	-2.46664
icsd-240119-01-[AlLi]	-2.43173	-2.43056
icsd-103775-01-[NaTl]	-2.43172	-2.43044
icsd-611176-01-[Fe2P]	-2.41928	-2.42413
icsd-105948-01-[InNi2]	-2.41894	-2.41897
icsd-161133-10-[Fe2Si(HT)]	-2.41894	-2.41897
icsd-168897-01-[LaI]	-2.41582	-2.41572
icsd-626692-01-[Nickeline-NiAs]	-2.41582	-2.41572
icsd-611618-01-[TiAs]	-2.41117	-2.4108
icsd-618702-01-[ScTe]	-2.41117	-2.4108
icsd-30446-01-[Fe2B]	-2.40974	-2.4096
icsd-52294-01-[GeTe(supercell)]	-2.40776	-2.40725
icsd-639037-01-[HgIn]	-2.40776	-2.40725
icsd-659806-01-[GeTe(subcell)]	-2.40776	-2.40725
icsd-185626-01-[Al3Ni2]	-2.40631	-2.40679
icsd-239-10-[Cu3Se2]	-2.40481	-2.40444
icsd-5258-01-[FeSi2]	-2.39771	-2.39749
icsd-55492-01-[BaPt]	-2.38659	-2.38658
icsd-655706-01-[Cu2Te(HT)]	-2.38438	-2.38432
icsd-106786-10-[Hg2Pt]	-2.38302	-2.38461
icsd-610464-10-[PbClF/Cu2Sb]	-2.37685	-2.37662
icsd-659856-01-[LiPt]	-2.373	-2.37178
icsd-644708-01-[WC]	-2.37288	-2.37187
icsd-409859-10-[La2Sb]	-2.37	-2.36847
icsd-169457-10-[ZrH2]	-2.36801	-2.36927
icsd-248490-10-[Pt2Si]	-2.36801	-2.36927
icsd-638227-10-[Fluorite-CaF2]	-2.36801	-2.36929
icsd-659829-01-[Al2Li3]	-2.30893	-2.30829
icsd-16504-01-[CrSi2]	-2.29095	-2.2875
icsd-155842-10-[Co5Fe11]	-2.28527	-2.2888
icsd-248490-01-[Pt2Si]	-2.27546	-2.27565
icsd-638227-01-[Fluorite-CaF2]	-2.27546	-2.27584
icsd-42472-01-[CoO]	-2.27049	-2.27167
icsd-181788-01-[NaCl]	-2.27049	-2.27166
icsd-635642-01-[Hg5Mn2]	-2.25796	-2.25963
icsd-635208-10-[CoGa3]	-2.24187	-2.25091
icsd-104506-01-[Ni3Sn]	-2.24183	-2.24083
icsd-260285-01-[UCl3]	-2.24181	-2.24086
icsd-107998-10-[MoNi4]	-2.23664	-2.23701
icsd-69557-10-[CdI2(hP9)]	-2.23004	-2.23085
icsd-649037-01-[Ni3Ti]	-2.21581	-2.21325
icsd-643301-01-[Au3Cd]	-2.18944	-2.1932
icsd-416747-01-[Al3Zr]	-2.18943	-2.1932
icsd-640726-10-[CuSmP2]	-2.18943	-2.1932
icsd-648572-01-[CuInPt2]	-2.18381	-2.18362
icsd-99787-10-[Fe3Pt]	-2.18381	-2.18362
icsd-181127-10-[Auricupride-AuCu3]	-2.18381	-2.18362
icsd-609153-01-[AlPt3]	-2.18378	-2.18362
icsd-69199-01-[U3Si]	-2.18374	-2.18364
icsd-420250-01-[LiPd2Tl]	-2.17106	-2.17111
icsd-105191-01-[Al3Ti]	-2.17105	-2.17111
icsd-189695-01-[CuHg2Ti]	-2.16227	-2.16278
icsd-188260-10-[Heusler-AlCu2Mn]	-2.16227	-2.16278
icsd-648748-10-[Pd4Se]	-2.15188	-2.15179
icsd-73839-10-[Ni3S2]	-2.12964	-2.12909
icsd-42773-10-[IrGe4]	-2.12658	-2.12596
icsd-167735-10-[Ru2B3]	-2.10098	-2.10132
icsd-424636-10-[MnGa4]	-2.06531	-2.06577
icsd-108762-10-[Hg4Pt]	-2.06531	-2.06577
icsd-639148-10-[NiHg4]	-2.06531	-2.06577
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.03673	-2.03657
icsd-150584-10-[Fe13Ge3]	-2.03595	-2.03301
icsd-655706-10-[Cu2Te(HT)]	-2.03472	-2.03256
icsd-625334-01-[Laves(2H)-MgZn2]	-2.0121	-2.01164
icsd-97006-10-[InMg2]	-2.01164	-2.0122
icsd-105521-10-[Al5W]	-1.98571	-1.98491
icsd-639148-01-[NiHg4]	-1.93519	-1.93515
icsd-108762-01-[Hg4Pt]	-1.93519	-1.93515
icsd-424636-01-[MnGa4]	-1.93519	-1.93515
icsd-246555-10-[Co2Nd]	-1.79377	-1.79352
icsd-58745-01-[Fe6Ge6Mg]	-1.69523	-1.706

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.297	8.107	8.107	8.107	90.0	90.0	90.0
DFT	33.978	8.162	8.162	8.162	90.0	90.0	90.0

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

1	2	3	4	5	6
-220430.7	110259.1	110259.1	0.0	0.0	0.0
110259.1	-220430.7	110259.1	0.0	0.0	0.0
110259.1	110259.1	-220430.7	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.447	6.623	6.623	6.131	90.0	90.0	140.6
DFT	28.767	5.428	5.428	6.764	90.0	90.0	120.0

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

1	2	3	4	5	6
63.2	23.4	21.7	0.0	0.0	6.2
23.4	71.5	35.0	0.0	0.0	-2.8
21.7	35.0	55.3	0.0	0.0	5.5
0.0	0.0	0.0	20.4	5.3	0.0
0.0	0.0	0.0	5.3	7.5	0.0
6.2	-2.8	5.5	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.711	4.01	4.01	4.442	90.0	90.0	90.0
DFT	39.06	4.114	4.114	5.331	90.0	90.0	120.0

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

1	2	3	4	5	6
38.1	20.4	23.4	0.0	0.0	0.0
20.4	38.1	23.4	0.0	0.0	0.0
23.4	23.4	34.6	0.0	0.0	0.0
0.0	0.0	0.0	23.9	0.0	0.0
0.0	0.0	0.0	0.0	23.9	0.0
0.0	0.0	0.0	0.0	0.0	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.792	6.907	6.907	4.987	90.0	90.0	90.0
DFT	23.788	6.919	6.919	4.969	90.0	90.0	90.0

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

1	2	3	4	5	6
101.5	1.3	38.9	0.0	0.0	0.0
1.3	101.5	38.9	0.0	0.0	0.0
38.9	38.9	58.4	0.0	0.0	0.0
0.0	0.0	0.0	-33.0	0.0	0.0
0.0	0.0	0.0	0.0	-33.0	0.0
0.0	0.0	0.0	0.0	0.0	-5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.197	5.813	5.813	9.989	90.0	90.0	90.0
DFT	42.7	5.685	5.685	10.568	90.0	90.0	90.0

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

1	2	3	4	5	6
29.3	24.1	19.8	0.0	0.0	0.0
24.1	29.3	19.8	0.0	0.0	0.0
19.8	19.8	23.7	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.582	4.144	4.144	4.144	90.0	90.0	90.0
DFT	35.849	4.154	4.154	4.154	90.0	90.0	90.0

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

1	2	3	4	5	6
22.4	25.3	25.3	0.0	0.0	0.0
25.3	22.4	25.3	0.0	0.0	0.0
25.3	25.3	22.4	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.618	4.679	4.679	4.679	90.0	90.0	90.0
DFT	25.69	4.684	4.684	4.684	90.0	90.0	90.0

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

1	2	3	4	5	6
79.5	25.6	25.6	0.0	0.0	0.0
25.6	79.5	25.6	0.0	0.0	0.0
25.6	25.6	79.5	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	33.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.952	4.616	4.616	8.433	90.0	90.0	90.0
DFT	29.458	4.643	4.643	8.199	90.0	90.0	90.0

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

1	2	3	4	5	6
76.8	24.2	29.2	0.0	0.0	0.0
24.2	76.8	29.2	0.0	0.0	0.0
29.2	29.2	33.3	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	27.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.92	5.859	5.859	20.006	90.0	90.0	90.0
DFT	43.56	5.84	5.84	20.438	90.0	90.0	90.0

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

1	2	3	4	5	6
29.1	17.2	19.8	0.0	0.0	0.0
17.2	29.1	19.8	0.0	0.0	0.0
19.8	19.8	28.4	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.993	6.603	6.603	6.603	90.0	90.0	90.0
DFT	36.639	6.643	6.643	6.643	90.0	90.0	90.0

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

1	2	3	4	5	6
-13.5	52.5	52.5	0.0	0.0	0.0
52.5	-13.4	52.5	0.0	0.0	0.0
52.5	52.5	-13.5	0.0	0.0	0.0
0.0	0.0	0.0	-383208.8	0.0	0.0
0.0	0.0	0.0	0.0	-383208.8	0.0
0.0	0.0	0.0	0.0	0.0	-383208.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.066	9.721	9.721	3.71	90.0	90.0	90.0
DFT	35.127	9.805	9.805	3.654	90.0	90.0	90.0

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

1	2	3	4	5	6
22.7	57.1	18.0	0.0	0.0	0.0
57.1	22.7	18.0	0.0	0.0	0.0
18.0	18.0	38.3	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.441	7.41	7.41	4.616	90.0	90.0	120.0
DFT	27.37	7.377	7.377	4.646	90.0	90.0	120.0

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

1	2	3	4	5	6
40.5	28.4	19.5	0.0	0.0	0.0
28.4	40.5	19.5	0.0	0.0	0.0
19.5	19.5	92.9	0.0	0.0	0.0
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.08	5.521	15.596	9.005	90.0	90.0	90.0
DFT	43.711	5.615	15.236	9.197	90.0	90.0	90.0

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

1	2	3	4	5	6
43.6	25.0	25.0	0.0	0.0	0.0
25.0	34.1	24.6	0.0	0.0	0.0
25.0	24.6	34.1	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	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.638	5.344	5.344	9.38	90.0	90.0	90.0
DFT	44.941	5.47	5.47	9.013	90.0	90.0	90.0

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

1	2	3	4	5	6
31.6	22.0	22.0	0.0	0.0	0.0
22.0	31.6	22.0	0.0	0.0	0.0
22.0	22.0	28.0	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.772	8.801	8.801	5.697	90.0	90.0	120.0
DFT	43.962	8.213	8.213	6.02	90.0	90.0	120.0

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

1	2	3	4	5	6
17.5	13.8	19.0	0.0	0.0	0.0
13.8	17.5	19.0	0.0	0.0	0.0
19.0	19.0	42.6	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	12.8	0.0
0.0	0.0	0.0	0.0	0.0	1.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.75	8.011	8.011	12.596	90.0	90.0	120.0
DFT	43.724	8.042	8.042	12.49	90.0	90.0	120.0

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

1	2	3	4	5	6
36.3	19.2	17.1	0.0	0.0	0.0
19.2	36.3	17.1	0.0	0.0	0.0
17.1	17.1	38.2	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.024	6.94	9.231	4.455	90.0	71.28	88.8
DFT	29.701	9.369	9.369	3.516	90.0	90.0	120.0

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

1	2	3	4	5	6
53.0	31.3	30.6	1.0	4.9	2.4
31.3	61.5	27.3	3.3	-1.6	-9.8
30.6	27.3	68.8	-1.2	1.2	-1.7
1.0	3.3	-1.2	21.2	2.5	1.2
4.9	-1.6	1.2	2.5	16.1	-0.4
2.4	-9.8	-1.7	1.2	-0.4	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.378	10.989	10.989	4.254	90.0	90.0	90.0
DFT	51.377	10.94	10.94	4.293	90.0	90.0	90.0

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

1	2	3	4	5	6
24.5	20.0	12.7	0.0	0.0	3.7
20.0	24.5	12.7	0.0	0.0	-3.7
12.7	12.7	29.6	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
3.7	-3.7	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.285	6.06	6.06	9.917	90.0	90.0	120.0
DFT	26.422	6.108	6.108	9.812	90.0	90.0	120.0

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

1	2	3	4	5	6
65.8	6.4	20.8	0.0	0.0	0.0
6.4	65.8	20.8	0.0	0.0	0.0
20.8	20.8	53.2	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
0.0	0.0	0.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.64	6.494	6.494	10.015	90.0	90.0	120.0
DFT	40.719	6.552	6.552	9.856	90.0	90.0	120.0

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

1	2	3	4	5	6
29.2	19.2	8.8	2771.1	-25654.7	0.0
19.2	29.2	8.8	19466.9	3416.3	0.0
8.8	8.8	40.0	-40147.9	40149.2	0.0
2771.1	19466.9	-40147.9	13801.7	-44785.2	11965.4
-25654.7	3416.3	40149.2	-44785.2	-10201.2	1247.0
0.0	0.0	0.0	11965.4	1247.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.231	8.775	8.775	8.775	90.0	90.0	90.0
DFT	42.892	8.821	8.821	8.821	90.0	90.0	90.0

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

1	2	3	4	5	6
16.4	21.1	21.1	0.0	0.0	0.0
21.1	16.4	21.1	0.0	0.0	0.0
21.1	21.1	16.4	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.963	5.997	5.997	7.891	90.0	90.0	120.0
DFT	41.343	5.901	5.901	8.224	90.0	90.0	120.0

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

1	2	3	4	5	6
41.0	26.2	22.5	0.0	0.0	0.0
26.2	41.0	22.5	0.0	0.0	0.0
22.5	22.5	40.1	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	7.9	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.05	5.648	5.648	5.648	90.0	90.0	90.0
DFT	44.178	5.612	5.612	5.612	90.0	90.0	90.0

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

1	2	3	4	5	6
27.9	18.4	18.4	0.0	0.0	0.0
18.4	27.9	18.4	0.0	0.0	0.0
18.4	18.4	27.9	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.711	4.01	4.01	8.884	90.0	90.0	90.0
DFT	40.366	4.316	4.316	10.007	90.0	90.0	120.0

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

1	2	3	4	5	6
38.1	20.4	23.4	0.0	0.0	0.0
20.4	38.1	23.4	0.0	0.0	0.0
23.4	23.4	34.6	0.0	0.0	0.0
0.0	0.0	0.0	23.9	0.0	0.0
0.0	0.0	0.0	0.0	23.9	0.0
0.0	0.0	0.0	0.0	0.0	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.694	5.189	5.189	7.338	90.0	90.0	90.0
DFT	24.658	5.19	5.19	7.323	90.0	90.0	90.0

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

1	2	3	4	5	6
39.7	54.0	38.6	0.0	0.0	0.0
54.0	39.7	38.6	0.0	0.0	0.0
38.6	38.6	55.2	0.0	0.0	0.0
0.0	0.0	0.0	-7.2	0.0	0.0
0.0	0.0	0.0	0.0	-7.2	0.0
0.0	0.0	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.983	8.776	8.776	5.451	90.0	90.0	90.0
DFT	42.108	8.897	8.897	5.32	90.0	90.0	90.0

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

1	2	3	4	5	6
25.0	19.2	21.2	0.0	0.0	0.0
19.2	25.0	21.2	0.0	0.0	0.0
21.2	21.2	45.1	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	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.105	10.858	7.703	7.941	90.0	90.0	125.42
DFT	40.862	8.132	8.132	8.561	90.0	90.0	120.0

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

1	2	3	4	5	6
36.9	14.6	18.5	0.0	-9211.3	5.5
14.6	34.7	6.9	0.0	16209.6	3.2
18.5	6.9	35.0	0.0	46655.8	-0.3
0.0	0.0	0.0	3.7	-0.2	0.0
-9211.3	16209.6	46655.8	-0.2	8.4	1341.3
5.5	3.2	-0.3	0.0	1341.3	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.58	6.823	4.463	9.87	103.07	71.04	109.09
DFT	30.507	5.719	5.719	9.693	90.0	90.0	120.0

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

1	2	3	4	5	6
65.6	25.6	26.4	0.5	-6.0	2.1
25.6	68.8	35.9	-3.4	-2.5	-3.9
26.4	35.9	70.9	0.6	1.7	-3.6
0.5	-3.4	0.6	20.0	-2.3	-3.3
-6.0	-2.5	1.7	-2.3	14.1	1.2
2.1	-3.9	-3.6	-3.3	1.2	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.756	8.144	8.144	8.144	90.0	90.0	90.0
DFT	33.493	8.123	8.123	8.123	90.0	90.0	90.0

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

1	2	3	4	5	6
1.3	32.3	32.3	0.0	0.0	0.0
32.3	1.3	32.3	0.0	0.0	0.0
32.3	32.3	1.3	0.0	0.0	0.0
0.0	0.0	0.0	-336240.2	0.0	0.0
0.0	0.0	0.0	0.0	-336240.2	0.0
0.0	0.0	0.0	0.0	0.0	-336240.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.862	7.042	7.042	10.008	90.0	90.0	120.0
DFT	26.34	7.142	7.142	9.54	90.0	90.0	120.0

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

1	2	3	4	5	6
48.7	19.3	29.5	46432.7	-46431.3	0.0
19.3	48.7	29.5	30840.3	-30841.1	0.0
29.5	29.5	88.9	10575.9	-10575.5	0.0
46432.7	30840.3	10575.9	14269.5	19467.8	13501.8
-46431.3	-30841.1	-10575.5	19467.8	24703.6	-13502.4
0.0	0.0	0.0	13501.8	-13502.4	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.288	4.267	4.267	24.857	90.0	90.0	90.0
DFT	27.973	4.054	4.054	27.237	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	24.1	40.7	0.0	0.0	0.0
24.1	46.4	40.7	0.0	0.0	0.0
40.7	40.7	61.5	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.582	4.144	4.144	4.144	90.0	90.0	90.0
DFT	35.938	4.158	4.158	4.158	90.0	90.0	90.0

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

1	2	3	4	5	6
22.4	25.3	25.3	0.0	0.0	0.0
25.3	22.4	25.3	0.0	0.0	0.0
25.3	25.3	22.4	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.694	7.338	7.338	7.338	90.0	90.0	90.0
DFT	24.709	7.339	7.339	7.339	90.0	90.0	90.0

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

1	2	3	4	5	6
55.2	38.6	38.6	0.0	0.0	0.0
38.6	55.2	38.6	0.0	0.0	0.0
38.6	38.6	55.2	0.0	0.0	0.0
0.0	0.0	0.0	-7.2	0.0	0.0
0.0	0.0	0.0	0.0	-7.2	0.0
0.0	0.0	0.0	0.0	0.0	-7.2