gtinv-203 (Li-Ti-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
1.0	0.0	Ti

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-97006-10-[InMg2]	-4.78068	-4.78175
icsd-58745-01-[Fe6Ge6Mg]	-4.63186	-4.62707
icsd-105521-10-[Al5W]	-4.50723	-4.51124
icsd-167735-10-[Ru2B3]	-4.46588	-4.46659
icsd-107998-10-[MoNi4]	-4.37732	-4.38091
icsd-150584-10-[Fe13Ge3]	-4.34061	-4.34348
icsd-648748-10-[Pd4Se]	-4.28942	-4.29447
icsd-42773-10-[IrGe4]	-4.28754	-4.32048
icsd-420250-01-[LiPd2Tl]	-4.11876	-4.11964
icsd-105191-01-[Al3Ti]	-4.11876	-4.11964
icsd-643301-01-[Au3Cd]	-4.11197	-4.11192
icsd-416747-01-[Al3Zr]	-4.11185	-4.11191
icsd-640726-10-[CuSmP2]	-4.11184	-4.11191
icsd-69199-01-[U3Si]	-4.09423	-4.09489
icsd-609153-01-[AlPt3]	-4.09423	-4.09489
icsd-99787-10-[Fe3Pt]	-4.09423	-4.09488
icsd-648572-01-[CuInPt2]	-4.09423	-4.09488
icsd-181127-10-[Auricupride-AuCu3]	-4.09423	-4.09488
icsd-104506-01-[Ni3Sn]	-4.08226	-4.08126
icsd-260285-01-[UCl3]	-4.08224	-4.08127
icsd-649037-01-[Ni3Ti]	-4.07879	-4.08294
icsd-188260-10-[Heusler-AlCu2Mn]	-4.0401	-4.03466
icsd-189695-01-[CuHg2Ti]	-4.0397	-4.03469
icsd-58471-01-[CuZr2]	-3.96433	-3.96423
icsd-58607-10-[Au2Ti]	-3.96423	-3.96424
icsd-652553-10-[AlCr2-MoSi2]	-3.9642	-3.96423
icsd-69557-10-[CdI2(hP9)]	-3.86954	-3.8685
icsd-155842-10-[Co5Fe11]	-3.83072	-3.8354
icsd-611176-01-[Fe2P]	-3.82808	-3.83172
icsd-30446-01-[Fe2B]	-3.80806	-3.80772
icsd-635208-10-[CoGa3]	-3.74727	-3.75401
icsd-635642-01-[Hg5Mn2]	-3.73593	-3.74348
icsd-105726-01-[Pd5Ti3]	-3.73297	-3.73316
icsd-161133-10-[Fe2Si(HT)]	-3.67122	-3.67127
icsd-105948-01-[InNi2]	-3.67108	-3.67126
icsd-16504-01-[CrSi2]	-3.66021	-3.65802
icsd-629406-10-[Cu4Ti3]	-3.62359	-3.62475
icsd-629380-10-[Al3Os2]	-3.5988	-3.59938
icsd-610464-10-[PbClF/Cu2Sb]	-3.59465	-3.59429
icsd-655706-10-[Cu2Te(HT)]	-3.57983	-3.58077
icsd-5258-01-[FeSi2]	-3.57657	-3.57627
icsd-424636-10-[MnGa4]	-3.57569	-3.57626
icsd-108762-10-[Hg4Pt]	-3.57569	-3.57626
icsd-639148-10-[NiHg4]	-3.57569	-3.57626
icsd-409859-10-[La2Sb]	-3.5705	-3.5708
icsd-625334-01-[Laves(2H)-MgZn2]	-3.55262	-3.55257
icsd-246555-10-[Co2Nd]	-3.54829	-3.54861
icsd-239-10-[Cu3Se2]	-3.51908	-3.51845
icsd-103995-01-[Ga3Ti2]	-3.45194	-3.44867
icsd-59586-01-[Pd5Th3]	-3.44689	-3.44886
icsd-659829-01-[Al2Li3]	-3.44119	-3.4437
icsd-639227-10-[Si2U3]	-3.26244	-3.26229
icsd-106786-10-[Hg2Pt]	-3.23121	-3.23041
icsd-639879-10-[In5In4]	-3.23018	-3.22988
icsd-100654-01-[BiSe]	-3.22507	-3.22426
icsd-626692-01-[Nickeline-NiAs]	-3.18793	-3.18545
icsd-168897-01-[LaI]	-3.18793	-3.18545
icsd-618702-01-[ScTe]	-3.18654	-3.1853
icsd-611618-01-[TiAs]	-3.18653	-3.1853
icsd-52294-01-[GeTe(supercell)]	-3.18593	-3.18522
icsd-639037-01-[HgIn]	-3.18593	-3.18522
icsd-659806-01-[GeTe(subcell)]	-3.18593	-3.18522
icsd-659856-01-[LiPt]	-3.18318	-3.18262
icsd-644708-01-[WC]	-3.18309	-3.18263
icsd-16606-01-[Nb3Te4]	-3.17067	-3.17128
icsd-169457-10-[ZrH2]	-3.11711	-3.1176
icsd-248490-10-[Pt2Si]	-3.11689	-3.11751
icsd-638227-10-[Fluorite-CaF2]	-3.11689	-3.11751
icsd-106325-01-[BiIn]	-3.10415	-3.10322
icsd-108707-01-[HgMn]	-3.10414	-3.10321
icsd-42428-01-[Fe3Pt]	-3.10401	-3.10318
icsd-59508-01-[AuCu]	-3.104	-3.10318
icsd-633467-01-[FeSe(tP2)]	-3.10397	-3.10316
icsd-618295-01-[MoC1-x]	-3.07749	-3.07778
icsd-185626-10-[Al3Ni2]	-3.06972	-3.07011
icsd-629406-01-[Cu4Ti3]	-3.01995	-3.01859
icsd-239-01-[Cu3Se2]	-2.99647	-2.99661
icsd-650527-01-[CsCl]	-2.94278	-2.94414
icsd-102712-01-[CoU]	-2.94277	-2.94413
icsd-105636-01-[PbU]	-2.93456	-2.93411
icsd-611457-01-[NbAs]	-2.93453	-2.9341
icsd-73839-10-[Ni3S2]	-2.90056	-2.8989
icsd-240119-01-[AlLi]	-2.86808	-2.86746
icsd-103775-01-[NaTl]	-2.86806	-2.86746
icsd-635060-01-[Fersilicite-FeSi]	-2.83769	-2.83701
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.81718	-2.81385
icsd-629380-01-[Al3Os2]	-2.78647	-2.7864
icsd-16606-10-[Nb3Te4]	-2.78371	-2.78644
icsd-262070-01-[AlLi(hP8)]	-2.74817	-2.74612
icsd-103995-10-[Ga3Ti2]	-2.72124	-2.72186
icsd-639879-01-[In5In4]	-2.70922	-2.70871
icsd-105726-10-[Pd5Ti3]	-2.70787	-2.70773
icsd-69557-01-[CdI2(hP9)]	-2.64258	-2.6421
icsd-659829-10-[Al2Li3]	-2.58431	-2.58589
icsd-58607-01-[Au2Ti]	-2.57779	-2.57746
icsd-58471-10-[CuZr2]	-2.57773	-2.57745
icsd-652553-01-[AlCr2-MoSi2]	-2.57765	-2.57746
icsd-639227-01-[Si2U3]	-2.57707	-2.57703
icsd-5258-10-[FeSi2]	-2.56152	-2.56082
icsd-55492-01-[BaPt]	-2.53506	-2.53425
icsd-610464-01-[PbClF/Cu2Sb]	-2.50161	-2.50141
icsd-59586-10-[Pd5Th3]	-2.50062	-2.50079
icsd-161109-01-[CoSn]	-2.47572	-2.47559
icsd-181788-01-[NaCl]	-2.47572	-2.47611
icsd-42472-01-[CoO]	-2.47572	-2.47611
icsd-611176-10-[Fe2P]	-2.45607	-2.45658
icsd-655706-01-[Cu2Te(HT)]	-2.40595	-2.4053
icsd-30446-10-[Fe2B]	-2.36464	-2.36368
icsd-246555-01-[Co2Nd]	-2.35762	-2.3572
icsd-625334-10-[Laves(2H)-MgZn2]	-2.35523	-2.35501
icsd-185626-01-[Al3Ni2]	-2.35335	-2.3529
icsd-73839-01-[Ni3S2]	-2.32601	-2.32454
icsd-155842-01-[Co5Fe11]	-2.32493	-2.32751
icsd-16504-10-[CrSi2]	-2.27784	-2.27805
icsd-409859-01-[La2Sb]	-2.2758	-2.27593
icsd-161133-01-[Fe2Si(HT)]	-2.22642	-2.22641
icsd-105948-10-[InNi2]	-2.22642	-2.22641
icsd-167735-01-[Ru2B3]	-2.21727	-2.21733
icsd-635642-10-[Hg5Mn2]	-2.19612	-2.2058
icsd-107998-01-[MoNi4]	-2.0727	-2.07311
icsd-104506-10-[Ni3Sn]	-2.03973	-2.0402
icsd-260285-10-[UCl3]	-2.0397	-2.04018
icsd-420250-10-[LiPd2Tl]	-2.02863	-2.02891
icsd-105191-10-[Al3Ti]	-2.0286	-2.02891
icsd-189695-10-[CuHg2Ti]	-2.02849	-2.0289
icsd-188260-01-[Heusler-AlCu2Mn]	-2.02835	-2.02889
icsd-416747-10-[Al3Zr]	-2.0277	-2.0281
icsd-640726-01-[CuSmP2]	-2.02769	-2.0281
icsd-643301-10-[Au3Cd]	-2.02759	-2.02801
icsd-649037-10-[Ni3Ti]	-2.02044	-2.02413
icsd-106786-01-[Hg2Pt]	-2.02015	-2.02062
icsd-69199-10-[U3Si]	-2.00436	-2.00422
icsd-181127-01-[Auricupride-AuCu3]	-2.00431	-2.00415
icsd-648572-10-[CuInPt2]	-2.00431	-2.00415
icsd-99787-01-[Fe3Pt]	-2.00427	-2.00416
icsd-609153-10-[AlPt3]	-2.00427	-2.00415
icsd-635208-01-[CoGa3]	-1.99728	-1.9967
icsd-648748-01-[Pd4Se]	-1.90959	-1.90608
icsd-150584-01-[Fe13Ge3]	-1.9069	-1.90923
icsd-42773-01-[IrGe4]	-1.87409	-1.8859
icsd-105521-01-[Al5W]	-1.86679	-1.8654
icsd-97006-01-[InMg2]	-1.85417	-1.85479
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.84932	-1.84932
icsd-169457-01-[ZrH2]	-1.77463	-1.77505
icsd-58745-10-[Fe6Ge6Mg]	-1.67787	-1.68551
icsd-638227-01-[Fluorite-CaF2]	-1.66846	-1.66988
icsd-248490-01-[Pt2Si]	-1.66839	-1.66987
icsd-424636-01-[MnGa4]	-1.39101	-1.40077
icsd-108762-01-[Hg4Pt]	-1.39101	-1.40077
icsd-639148-01-[NiHg4]	-1.39101	-1.40077

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.219	7.453	4.893	7.116	90.0	90.0	90.0
DFT	15.922	6.339	6.339	6.339	90.0	90.0	90.0

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

1	2	3	4	5	6
247.2	57.8	66.9	0.0	0.0	0.0
57.8	164.7	20.0	0.0	0.0	0.0
66.9	20.0	147.3	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	48.5	0.0
0.0	0.0	0.0	0.0	0.0	-39.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.077	4.669	4.669	5.427	90.0	90.0	120.0
DFT	16.88	4.68	4.68	5.339	90.0	90.0	120.0

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

1	2	3	4	5	6
107.4	66.0	-1.2	0.0	0.0	-75060.1
66.0	109.9	-1.2	0.0	0.0	1224.7
-1.2	-1.2	69.8	0.0	0.0	190712.0
0.0	0.0	0.0	-7.1	0.0	0.0
0.0	0.0	0.0	0.0	-7.1	0.0
-75060.1	1224.7	190712.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.757	2.649	2.649	6.041	77.34	102.66	120.0
DFT	16.914	2.718	2.718	5.286	90.0	90.0	120.0

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

1	2	3	4	5	6
225.8	143.3	40.3	0.5	0.0	0.0
143.3	225.8	40.3	-0.5	0.0	0.0
40.3	40.3	909.1	0.0	0.0	0.0
0.5	-0.5	0.0	26.3	0.0	0.0
0.0	0.0	0.0	0.0	26.3	-1.2
0.0	0.0	0.0	0.0	-1.2	41.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.516	8.05	8.05	2.703	90.0	90.0	90.0
DFT	17.349	7.997	7.997	2.713	90.0	90.0	90.0

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

1	2	3	4	5	6
55.4	11.9	11.2	0.0	0.0	10.2
11.9	55.4	11.2	0.0	0.0	-10.2
11.2	11.2	73.6	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
10.2	-10.2	0.0	0.0	0.0	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.467	3.989	3.989	8.278	90.0	90.0	90.0
DFT	16.333	3.989	3.989	8.211	90.0	90.0	90.0

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

1	2	3	4	5	6
119.6	117.3	105.3	0.0	0.0	0.0
117.3	119.6	105.3	0.0	0.0	0.0
105.3	105.3	192.4	0.0	0.0	0.0
0.0	0.0	0.0	38.6	0.0	0.0
0.0	0.0	0.0	0.0	38.6	0.0
0.0	0.0	0.0	0.0	0.0	54.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.741	3.158	3.158	3.158	90.0	90.0	90.0
DFT	15.928	3.17	3.17	3.17	90.0	90.0	90.0

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

1	2	3	4	5	6
28.8	67.1	67.1	0.0	0.0	0.0
67.1	28.8	67.1	0.0	0.0	0.0
67.1	67.1	28.8	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	23.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.967	4.158	4.158	4.158	90.0	90.0	90.0
DFT	17.994	4.16	4.16	4.16	90.0	90.0	90.0

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

1	2	3	4	5	6
76.5	67.0	67.0	0.0	0.0	0.0
67.0	76.5	67.0	0.0	0.0	0.0
67.0	67.0	76.5	0.0	0.0	0.0
0.0	0.0	0.0	28.9	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	28.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.77	3.361	3.361	9.437	90.0	90.0	90.0
DFT	17.87	3.371	3.371	9.437	90.0	90.0	90.0

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

1	2	3	4	5	6
-12590.2	12723.6	39.4	-206991.9	0.0	0.0
12723.6	-12590.2	39.4	-206991.9	0.0	0.0
39.4	39.4	124.0	-126503.9	0.0	0.0
-206991.9	-206991.9	-126503.9	1.6	0.0	0.0
0.0	0.0	0.0	0.0	0.6	0.0
0.0	0.0	0.0	0.0	0.0	40.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.504	4.004	4.004	16.474	90.0	90.0	90.0
DFT	16.323	4.017	4.017	16.187	90.0	90.0	90.0

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

1	2	3	4	5	6
149.1	82.7	91.7	0.0	0.0	0.0
82.7	149.1	91.7	0.0	0.0	0.0
91.7	91.7	141.4	0.0	0.0	0.0
0.0	0.0	0.0	45.4	0.0	0.0
0.0	0.0	0.0	0.0	45.4	0.0
0.0	0.0	0.0	0.0	0.0	43.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.303	5.071	5.071	5.071	90.0	90.0	90.0
DFT	16.387	5.08	5.08	5.08	90.0	90.0	90.0

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

1	2	3	4	5	6
-10.2	95.3	95.3	0.0	0.0	0.0
95.3	-10.2	95.3	0.0	0.0	0.0
95.3	95.3	-10.2	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	-0.1	0.0
0.0	0.0	0.0	0.0	0.0	-4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.385	8.241	9.779	2.589	90.0	102.27	90.0
DFT	18.649	8.371	8.371	2.661	90.0	90.0	90.0

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

1	2	3	4	5	6
156.1	88.2	-25141.1	0.0	23.2	25183.9
88.2	187.9	-6835.9	0.0	16.8	6859.3
-25141.1	-6835.9	-4362.0	0.0	-13350.7	2240.2
0.0	0.0	0.0	7.8	0.0	11.2
23.2	16.8	-13350.7	0.0	20.2	13338.7
25183.9	6859.3	2240.2	11.2	13338.7	60.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.811	8.787	6.014	2.712	90.0	90.0	83.87
DFT	17.649	5.88	5.88	4.716	90.0	90.0	120.0

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

1	2	3	4	5	6
140.6	56.5	22.9	0.0	0.0	13.8
56.5	81.9	-5.2	0.0	0.0	41.9
22.9	-5.2	94.9	0.0	0.0	6.4
0.0	0.0	0.0	-1.6	-4.5	0.0
0.0	0.0	0.0	-4.5	27.5	0.0
13.8	41.9	6.4	0.0	0.0	58.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.187	2.748	14.106	7.981	90.0	90.0	90.0
DFT	17.368	2.714	13.921	8.276	90.0	90.0	90.0

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

1	2	3	4	5	6
148.4	71.6	32.3	0.0	0.0	0.0
71.6	139.3	65.6	0.0	0.0	0.0
32.3	65.6	167.9	0.0	0.0	0.0
0.0	0.0	0.0	34.4	0.0	0.0
0.0	0.0	0.0	0.0	-7.6	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.397	4.136	2.709	8.78	90.0	90.0	90.0
DFT	17.319	3.897	3.897	6.843	90.0	90.0	90.0

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

1	2	3	4	5	6
462.6	71.6	296.8	0.0	0.0	0.0
71.6	338.9	26.3	0.0	0.0	0.0
296.8	26.3	644.1	0.0	0.0	0.0
0.0	0.0	0.0	-67.9	0.0	0.0
0.0	0.0	0.0	0.0	151.3	0.0
0.0	0.0	0.0	0.0	0.0	28.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.507	5.734	5.734	4.638	90.0	90.0	120.0
DFT	16.418	5.736	5.736	4.61	90.0	90.0	120.0

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

1	2	3	4	5	6
-7312.7	-3652.8	-8852.2	0.0	0.0	0.0
-3652.8	113.6	-3664.0	0.0	0.0	0.0
-8852.2	-3664.0	-10218.7	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
0.0	0.0	0.0	0.0	0.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.293	5.692	5.692	9.292	90.0	90.0	120.0
DFT	16.42	5.699	5.699	9.342	90.0	90.0	120.0

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

1	2	3	4	5	6
91.7	46.6	33.6	0.0	0.0	0.0
46.6	91.7	33.6	0.0	0.0	0.0
33.6	33.6	135.6	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.353	8.39	8.39	2.414	90.0	90.0	120.0
DFT	16.647	8.469	8.469	2.412	90.0	90.0	120.0

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

1	2	3	4	5	6
74.1	41.5	31.5	0.0	0.0	0.0
41.5	74.1	31.5	0.0	0.0	0.0
31.5	31.5	110.5	0.0	0.0	0.0
0.0	0.0	0.0	-9.2	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	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.861	6.5	6.5	3.991	90.0	90.0	90.0
DFT	16.733	6.545	6.545	3.907	90.0	90.0	90.0

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

1	2	3	4	5	6
169.7	62.4	115.4	0.0	0.0	-20.4
62.4	169.7	115.4	0.0	0.0	20.4
115.4	115.4	186.7	0.0	0.0	0.0
0.0	0.0	0.0	64.2	0.0	0.0
0.0	0.0	0.0	0.0	64.2	0.0
-20.4	20.4	0.0	0.0	0.0	49.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.311	4.766	4.766	10.495	90.0	90.0	112.85
DFT	16.627	5.112	5.112	8.818	90.0	90.0	120.0

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

1	2	3	4	5	6
81.8	52.5	17.0	0.0	0.0	-5.4
52.5	89.1	21.3	0.0	0.0	13.6
17.0	21.3	170.1	0.0	0.0	5.1
0.0	0.0	0.0	8.6	9.1	0.0
0.0	0.0	0.0	9.1	1.0	0.0
-5.4	13.6	5.1	0.0	0.0	35.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.571	5.042	5.076	7.116	99.47	70.66	119.78
DFT	16.302	5.011	5.011	6.748	90.0	90.0	120.0

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

1	2	3	4	5	6
122.6	68.7	40.9	0.0	-5.1	0.0
68.7	157.7	38.9	0.0	-12.7	0.0
40.9	38.9	119.7	0.0	-5.0	0.0
0.0	0.0	0.0	14.3	0.0	-6.4
-5.1	-12.7	-5.0	0.0	20.7	0.0
0.0	0.0	0.0	-6.4	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.59	6.427	6.427	6.427	90.0	90.0	90.0
DFT	16.325	6.392	6.392	6.392	90.0	90.0	90.0

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

1	2	3	4	5	6
108.6	105.8	105.8	0.0	0.0	0.0
105.8	108.6	105.8	0.0	0.0	0.0
105.8	105.8	108.6	0.0	0.0	0.0
0.0	0.0	0.0	51.4	0.0	0.0
0.0	0.0	0.0	0.0	51.4	0.0
0.0	0.0	0.0	0.0	0.0	51.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.855	4.483	4.483	5.466	90.0	90.0	120.0
DFT	16.141	4.428	4.428	5.703	90.0	90.0	120.0

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

1	2	3	4	5	6
72.0	71.1	38.5	0.0	0.0	0.0
71.1	72.0	38.5	0.0	0.0	0.0
38.5	38.5	76.1	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	0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.35	4.029	4.029	4.029	90.0	90.0	90.0
DFT	16.356	4.029	4.029	4.029	90.0	90.0	90.0

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

1	2	3	4	5	6
138.6	84.8	84.8	0.0	0.0	0.0
84.8	138.6	84.8	0.0	0.0	0.0
84.8	84.8	138.6	0.0	0.0	0.0
0.0	0.0	0.0	32.0	0.0	0.0
0.0	0.0	0.0	0.0	32.0	0.0
0.0	0.0	0.0	0.0	0.0	32.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.713	2.678	2.678	10.399	90.0	90.0	116.33
DFT	16.895	2.721	2.721	10.536	90.0	90.0	120.0

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

1	2	3	4	5	6
109.0	74.1	30.5	0.0	0.0	-13.0
74.1	88.5	22.7	0.0	0.0	-7.7
30.5	22.7	169.4	0.0	0.0	-8.0
0.0	0.0	0.0	12.4	3.8	0.0
0.0	0.0	0.0	3.8	8.6	0.0
-13.0	-7.7	-8.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.563	4.755	4.755	6.215	90.0	90.0	90.0
DFT	17.432	4.629	4.629	6.508	90.0	90.0	90.0

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

1	2	3	4	5	6
50.4	-18.0	23.4	0.0	0.0	0.0
-18.0	50.4	23.4	0.0	0.0	0.0
23.4	23.4	56.7	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	-6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.863	6.106	6.106	4.255	90.0	90.0	90.0
DFT	15.868	6.124	6.124	4.231	90.0	90.0	90.0

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

1	2	3	4	5	6
56.8	77.3	59.0	0.0	0.0	0.0
77.3	56.8	59.0	0.0	0.0	0.0
59.0	59.0	119.2	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	-6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.68	4.941	4.941	9.466	90.0	90.0	120.0
DFT	18.454	5.318	5.318	9.042	90.0	90.0	120.0

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

1	2	3	4	5	6
111.1	84.0	87.2	0.0	0.0	0.0
84.0	111.1	87.2	0.0	0.0	0.0
87.2	87.2	189.1	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.09	4.97	4.97	7.19	90.0	90.0	120.0
DFT	16.916	4.966	4.966	7.129	90.0	90.0	120.0

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

1	2	3	4	5	6
54.1	28.0	3.0	0.0	0.0	0.0
28.0	54.1	3.0	0.0	0.0	0.0
3.0	3.0	93.9	0.0	0.0	0.0
0.0	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.941	6.472	6.472	6.472	90.0	90.0	90.0
DFT	17.023	6.482	6.482	6.482	90.0	90.0	90.0

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

1	2	3	4	5	6
29.9	49.5	49.5	0.0	0.0	0.0
49.5	29.9	49.5	0.0	0.0	0.0
49.5	49.5	29.9	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.635	8.736	11.238	5.664	89.98	90.0	147.58
DFT	17.771	5.915	5.915	9.384	90.0	90.0	120.0

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

1	2	3	4	5	6
75.2	35.2	17.6	-0.1	-0.1	-18.4
35.2	47.3	-15.9	0.0	0.0	-33.2
17.6	-15.9	49.3	0.0	-0.1	-2.2
-0.1	0.0	0.0	0.5	1.3	0.0
-0.1	0.0	-0.1	1.3	23.6	0.0
-18.4	-33.2	-2.2	0.0	0.0	41.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.522	2.999	4.312	19.208	90.0	90.0	90.0
DFT	17.563	3.883	3.883	18.635	90.0	90.0	90.0

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

1	2	3	4	5	6
5.3	-5.9	-1.0	0.0	0.0	0.0
-5.9	93.8	38.3	0.0	0.0	0.0
-1.0	38.3	76.3	0.0	0.0	0.0
0.0	0.0	0.0	47.0	0.0	0.0
0.0	0.0	0.0	0.0	38.6	0.0
0.0	0.0	0.0	0.0	0.0	58.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.792	2.551	2.551	5.162	90.0	90.0	90.0
DFT	16.876	2.561	2.561	5.145	90.0	90.0	90.0

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

1	2	3	4	5	6
43.7	98.5	31.9	0.0	0.0	0.0
98.5	43.7	31.9	0.0	0.0	0.0
31.9	31.9	231.4	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	-15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.172	6.501	6.501	6.501	90.0	90.0	90.0
DFT	17.504	6.543	6.543	6.543	90.0	90.0	90.0

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

1	2	3	4	5	6
28.5	37.1	37.1	0.0	0.0	0.0
37.1	28.5	37.1	0.0	0.0	0.0
37.1	37.1	28.5	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	9.3