gtinv-421 (Mg-Sn-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	Mg
0.3333	-0.1765	icsd-638227-01-[Fluorite-CaF2]
0.3333	-0.1765	icsd-248490-01-[Pt2Si]
0.3333	-0.1765	icsd-169457-01-[ZrH2]
1.0	0.0	Sn

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]	-2.96825	-2.96833
icsd-58745-01-[Fe6Ge6Mg]	-2.91543	-2.9149
icsd-105521-10-[Al5W]	-2.8967	-2.89681
icsd-107998-10-[MoNi4]	-2.85539	-2.85498
icsd-42773-10-[IrGe4]	-2.84302	-2.83379
icsd-150584-10-[Fe13Ge3]	-2.84015	-2.84078
icsd-167735-10-[Ru2B3]	-2.82424	-2.82434
icsd-648748-10-[Pd4Se]	-2.82064	-2.81901
icsd-181127-10-[Auricupride-AuCu3]	-2.79352	-2.79365
icsd-99787-10-[Fe3Pt]	-2.79352	-2.79365
icsd-648572-01-[CuInPt2]	-2.79351	-2.79365
icsd-609153-01-[AlPt3]	-2.79351	-2.79384
icsd-69199-01-[U3Si]	-2.79351	-2.79368
icsd-649037-01-[Ni3Ti]	-2.78946	-2.78543
icsd-643301-01-[Au3Cd]	-2.78903	-2.787
icsd-640726-10-[CuSmP2]	-2.78903	-2.787
icsd-416747-01-[Al3Zr]	-2.78903	-2.787
icsd-420250-01-[LiPd2Tl]	-2.78702	-2.78732
icsd-105191-01-[Al3Ti]	-2.78701	-2.78731
icsd-104506-01-[Ni3Sn]	-2.78542	-2.78538
icsd-260285-01-[UCl3]	-2.78541	-2.78559
icsd-635642-01-[Hg5Mn2]	-2.76452	-2.76209
icsd-189695-01-[CuHg2Ti]	-2.74599	-2.74579
icsd-188260-10-[Heusler-AlCu2Mn]	-2.74599	-2.74579
icsd-639148-10-[NiHg4]	-2.73897	-2.73867
icsd-108762-10-[Hg4Pt]	-2.73897	-2.73867
icsd-424636-10-[MnGa4]	-2.73897	-2.73867
icsd-155842-10-[Co5Fe11]	-2.70484	-2.70261
icsd-5258-01-[FeSi2]	-2.69313	-2.69314
icsd-58471-01-[CuZr2]	-2.669	-2.66751
icsd-58607-10-[Au2Ti]	-2.66894	-2.66744
icsd-652553-10-[AlCr2-MoSi2]	-2.66885	-2.66739
icsd-16504-01-[CrSi2]	-2.66597	-2.66558
icsd-69557-10-[CdI2(hP9)]	-2.66476	-2.66527
icsd-30446-01-[Fe2B]	-2.64766	-2.64755
icsd-635208-10-[CoGa3]	-2.64468	-2.64485
icsd-611176-01-[Fe2P]	-2.64299	-2.64278
icsd-105948-01-[InNi2]	-2.64028	-2.64031
icsd-161133-10-[Fe2Si(HT)]	-2.64028	-2.64031
icsd-59586-01-[Pd5Th3]	-2.63347	-2.63455
icsd-638227-10-[Fluorite-CaF2]	-2.63146	-2.63119
icsd-248490-10-[Pt2Si]	-2.63146	-2.63152
icsd-169457-10-[ZrH2]	-2.63143	-2.63148
icsd-105726-01-[Pd5Ti3]	-2.61829	-2.61773
icsd-610464-10-[PbClF/Cu2Sb]	-2.6079	-2.60743
icsd-409859-10-[La2Sb]	-2.60212	-2.60218
icsd-106786-10-[Hg2Pt]	-2.59185	-2.5909
icsd-629380-10-[Al3Os2]	-2.5899	-2.58918
icsd-103995-01-[Ga3Ti2]	-2.58938	-2.58992
icsd-655706-10-[Cu2Te(HT)]	-2.57532	-2.57531
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.5751	-2.57509
icsd-185626-10-[Al3Ni2]	-2.55807	-2.55789
icsd-239-10-[Cu3Se2]	-2.51734	-2.5173
icsd-659829-01-[Al2Li3]	-2.51661	-2.51826
icsd-625334-01-[Laves(2H)-MgZn2]	-2.51459	-2.51466
icsd-639227-10-[Si2U3]	-2.5066	-2.50792
icsd-629406-10-[Cu4Ti3]	-2.49891	-2.49868
icsd-639879-10-[In5In4]	-2.49526	-2.49548
icsd-246555-10-[Co2Nd]	-2.48764	-2.48737
icsd-626692-01-[Nickeline-NiAs]	-2.46353	-2.46376
icsd-168897-01-[LaI]	-2.46353	-2.46377
icsd-611618-01-[TiAs]	-2.46334	-2.46364
icsd-618702-01-[ScTe]	-2.46334	-2.46364
icsd-633467-01-[FeSe(tP2)]	-2.46209	-2.46269
icsd-59508-01-[AuCu]	-2.46209	-2.46269
icsd-108707-01-[HgMn]	-2.46209	-2.46269
icsd-106325-01-[BiIn]	-2.46203	-2.4623
icsd-42428-01-[Fe3Pt]	-2.46199	-2.46321
icsd-659806-01-[GeTe(subcell)]	-2.46006	-2.46071
icsd-639037-01-[HgIn]	-2.46006	-2.46071
icsd-52294-01-[GeTe(supercell)]	-2.46006	-2.46071
icsd-105636-01-[PbU]	-2.45185	-2.45138
icsd-611457-01-[NbAs]	-2.45185	-2.45138
icsd-102712-01-[CoU]	-2.43781	-2.43595
icsd-650527-01-[CsCl]	-2.43563	-2.4346
icsd-73839-10-[Ni3S2]	-2.43346	-2.43414
icsd-16606-01-[Nb3Te4]	-2.41599	-2.41721
icsd-635060-01-[Fersilicite-FeSi]	-2.41491	-2.41507
icsd-100654-01-[BiSe]	-2.41292	-2.41262
icsd-659856-01-[LiPt]	-2.40964	-2.40949
icsd-644708-01-[WC]	-2.40964	-2.40949
icsd-618295-01-[MoC1-x]	-2.38234	-2.38238
icsd-55492-01-[BaPt]	-2.37412	-2.37211
icsd-240119-01-[AlLi]	-2.34345	-2.34361
icsd-103775-01-[NaTl]	-2.34344	-2.34337
icsd-161109-01-[CoSn]	-2.34002	-2.33936
icsd-103995-10-[Ga3Ti2]	-2.29389	-2.29397
icsd-16606-10-[Nb3Te4]	-2.29301	-2.29166
icsd-262070-01-[AlLi(hP8)]	-2.27343	-2.27322
icsd-629406-01-[Cu4Ti3]	-2.26825	-2.26757
icsd-239-01-[Cu3Se2]	-2.26668	-2.26622
icsd-639879-01-[In5In4]	-2.26357	-2.26352
icsd-629380-01-[Al3Os2]	-2.25921	-2.25922
icsd-42472-01-[CoO]	-2.24585	-2.24613
icsd-181788-01-[NaCl]	-2.24577	-2.24588
icsd-638227-01-[Fluorite-CaF2]	-2.24398	-2.24384
icsd-248490-01-[Pt2Si]	-2.24398	-2.2439
icsd-169457-01-[ZrH2]	-2.24394	-2.24389
icsd-639227-01-[Si2U3]	-2.23432	-2.23627
icsd-185626-01-[Al3Ni2]	-2.21452	-2.21466
icsd-610464-01-[PbClF/Cu2Sb]	-2.21446	-2.21346
icsd-105726-10-[Pd5Ti3]	-2.213	-2.2126
icsd-659829-10-[Al2Li3]	-2.19951	-2.19932
icsd-59586-10-[Pd5Th3]	-2.19827	-2.1987
icsd-409859-01-[La2Sb]	-2.17911	-2.1792
icsd-611176-10-[Fe2P]	-2.17701	-2.17766
icsd-105948-10-[InNi2]	-2.17653	-2.17621
icsd-161133-01-[Fe2Si(HT)]	-2.17653	-2.17621
icsd-16504-10-[CrSi2]	-2.16196	-2.16247
icsd-73839-01-[Ni3S2]	-2.13976	-2.13689
icsd-58607-01-[Au2Ti]	-2.12473	-2.12382
icsd-58471-10-[CuZr2]	-2.12429	-2.12397
icsd-652553-01-[AlCr2-MoSi2]	-2.12397	-2.12402
icsd-69557-01-[CdI2(hP9)]	-2.12229	-2.1225
icsd-155842-01-[Co5Fe11]	-2.08615	-2.08507
icsd-30446-10-[Fe2B]	-2.07688	-2.07629
icsd-609153-10-[AlPt3]	-2.05864	-2.0597
icsd-181127-01-[Auricupride-AuCu3]	-2.05864	-2.05919
icsd-648572-10-[CuInPt2]	-2.05864	-2.05919
icsd-99787-01-[Fe3Pt]	-2.05863	-2.05918
icsd-69199-10-[U3Si]	-2.05863	-2.05969
icsd-246555-01-[Co2Nd]	-2.05223	-2.05222
icsd-416747-10-[Al3Zr]	-2.04387	-2.04263
icsd-640726-01-[CuSmP2]	-2.04387	-2.04263
icsd-643301-10-[Au3Cd]	-2.04383	-2.04261
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.04315	-2.04324
icsd-625334-10-[Laves(2H)-MgZn2]	-2.0431	-2.04297
icsd-649037-10-[Ni3Ti]	-2.04177	-2.04491
icsd-420250-10-[LiPd2Tl]	-2.03425	-2.03406
icsd-105191-10-[Al3Ti]	-2.03425	-2.03406
icsd-106786-01-[Hg2Pt]	-2.03303	-2.0332
icsd-104506-10-[Ni3Sn]	-2.03283	-2.0331
icsd-260285-10-[UCl3]	-2.03283	-2.03309
icsd-5258-10-[FeSi2]	-2.01694	-2.01703
icsd-655706-01-[Cu2Te(HT)]	-1.99215	-1.992
icsd-188260-01-[Heusler-AlCu2Mn]	-1.97081	-1.96918
icsd-189695-10-[CuHg2Ti]	-1.97081	-1.96918
icsd-635642-10-[Hg5Mn2]	-1.96166	-1.96303
icsd-107998-01-[MoNi4]	-1.92304	-1.92295
icsd-167735-01-[Ru2B3]	-1.85878	-1.85784
icsd-150584-01-[Fe13Ge3]	-1.85151	-1.85306
icsd-105521-01-[Al5W]	-1.83878	-1.83844
icsd-635208-01-[CoGa3]	-1.823	-1.82352
icsd-42773-01-[IrGe4]	-1.8176	-1.81521
icsd-648748-01-[Pd4Se]	-1.80832	-1.80802
icsd-97006-01-[InMg2]	-1.71254	-1.71233
icsd-424636-01-[MnGa4]	-1.57894	-1.57941
icsd-108762-01-[Hg4Pt]	-1.57894	-1.57941
icsd-639148-01-[NiHg4]	-1.57894	-1.57941
icsd-58745-10-[Fe6Ge6Mg]	-1.54406	-1.54354

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.426	7.311	7.311	7.311	90.0	90.0	90.0
DFT	24.459	7.315	7.315	7.315	90.0	90.0	90.0

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

1	2	3	4	5	6
40.7	41.5	41.5	0.0	0.0	0.0
41.5	40.7	41.5	0.0	0.0	0.0
41.5	41.5	40.7	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.336	5.086	5.086	6.251	90.0	90.0	120.0
DFT	23.286	5.08	5.08	6.251	90.0	90.0	120.0

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

1	2	3	4	5	6
58.8	43.6	25.2	0.0	0.0	0.0
43.6	58.8	25.2	0.0	0.0	0.0
25.2	25.2	66.2	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	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.789	3.418	3.418	4.9	90.0	90.0	120.0
DFT	24.78	3.418	3.418	4.897	90.0	90.0	120.0

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

1	2	3	4	5	6
66.6	45.9	39.8	0.0	0.0	0.0
45.9	66.6	39.8	0.0	0.0	0.0
39.8	39.8	52.1	0.0	0.0	0.0
0.0	0.0	0.0	-1.1	0.0	0.0
0.0	0.0	0.0	0.0	-1.1	0.0
0.0	0.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.969	7.147	7.147	4.497	90.0	90.0	90.0
DFT	23.078	7.175	7.175	4.483	90.0	90.0	90.0

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

1	2	3	4	5	6
74.1	33.6	29.9	0.0	0.0	1.5
33.6	74.1	29.9	0.0	0.0	-1.5
29.9	29.9	75.7	0.0	0.0	0.0
0.0	0.0	0.0	17.9	0.0	0.0
0.0	0.0	0.0	0.0	17.9	0.0
1.5	-1.5	0.0	0.0	0.0	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.154	4.598	4.598	9.897	90.0	90.0	90.0
DFT	26.217	4.646	4.646	9.719	90.0	90.0	90.0

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

1	2	3	4	5	6
41.1	39.4	42.6	0.0	0.0	0.0
39.4	41.1	42.6	0.0	0.0	0.0
42.6	42.6	59.8	0.0	0.0	0.0
0.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.385	3.654	3.654	3.654	90.0	90.0	90.0
DFT	24.389	3.654	3.654	3.654	90.0	90.0	90.0

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

1	2	3	4	5	6
35.2	49.0	49.0	0.0	0.0	0.0
49.0	35.2	49.0	0.0	0.0	0.0
49.0	49.0	35.2	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	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.739	4.497	4.497	4.497	90.0	90.0	90.0
DFT	22.687	4.494	4.494	4.494	90.0	90.0	90.0

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

1	2	3	4	5	6
66.8	26.4	26.4	0.0	0.0	0.0
26.4	66.8	26.4	0.0	0.0	0.0
26.4	26.4	66.8	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	14.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.409	4.446	4.446	7.41	90.0	90.0	90.0
DFT	24.425	4.448	4.448	7.409	90.0	90.0	90.0

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

1	2	3	4	5	6
78.3	33.0	28.9	0.0	0.0	0.0
33.0	78.3	28.9	0.0	0.0	0.0
28.9	28.9	68.8	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.196	4.8	4.8	18.194	90.0	90.0	90.0
DFT	26.204	4.694	4.694	19.025	90.0	90.0	90.0

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

1	2	3	4	5	6
54.1	47.1	43.8	0.0	0.0	0.0
47.1	54.1	43.8	0.0	0.0	0.0
43.8	43.8	43.4	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.733	5.827	5.827	5.827	90.0	90.0	90.0
DFT	24.727	5.827	5.827	5.827	90.0	90.0	90.0

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

1	2	3	4	5	6
41.4	53.5	53.5	0.0	0.0	0.0
53.5	41.4	53.6	0.0	0.0	0.0
53.5	53.6	41.4	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	1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.896	8.678	8.678	3.305	90.0	90.0	90.0
DFT	24.975	8.692	8.692	3.305	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	58.1	31.7	0.0	0.0	0.0
58.1	36.2	31.7	0.0	0.0	0.0
31.7	31.7	62.3	0.0	0.0	0.0
0.0	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.807	6.355	6.355	5.217	90.0	90.0	120.0
DFT	22.781	6.348	6.348	5.222	90.0	90.0	120.0

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

1	2	3	4	5	6
50.8	23.5	24.6	0.0	0.0	0.0
23.5	50.8	24.6	0.0	0.0	0.0
24.6	24.6	70.5	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	8.2	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.663	3.327	14.208	10.322	90.0	108.81	90.0
DFT	26.055	3.393	15.218	9.083	90.0	90.0	90.0

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

1	2	3	4	5	6
68.8	29.3	24.0	0.0	0.0	0.0
29.3	51.3	45.0	0.0	0.0	0.0
24.0	45.0	73.5	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	4.2	0.0
0.0	0.0	0.0	0.0	0.0	18.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.418	4.33	4.33	8.455	90.0	90.0	90.0
DFT	26.427	4.376	4.376	8.279	90.0	90.0	90.0

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

1	2	3	4	5	6
54.6	60.6	28.5	0.0	0.0	0.0
60.6	54.6	28.5	0.0	0.0	0.0
28.5	28.5	39.4	0.0	0.0	0.0
0.0	0.0	0.0	-36.7	0.0	0.0
0.0	0.0	0.0	0.0	-36.7	0.0
0.0	0.0	0.0	0.0	0.0	41.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.089	6.614	6.614	5.509	90.0	90.0	120.0
DFT	26.158	6.622	6.622	5.511	90.0	90.0	120.0

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

1	2	3	4	5	6
65.3	46.1	38.2	0.0	0.0	0.0
46.1	65.3	38.2	0.0	0.0	0.0
38.2	38.2	64.5	0.0	0.0	0.0
0.0	0.0	0.0	2.2	0.0	0.0
0.0	0.0	0.0	0.0	2.2	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.963	6.656	6.656	10.828	90.0	90.0	120.0
DFT	26.244	6.659	6.659	10.934	90.0	90.0	120.0

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

1	2	3	4	5	6
58.2	39.4	36.1	0.0	0.0	0.0
39.4	58.2	36.1	0.0	0.0	0.0
36.1	36.1	54.8	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	5.3	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.297	3.492	14.729	8.504	90.0	90.0	90.0
DFT	23.843	3.434	14.763	8.467	90.0	90.0	90.0

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

1	2	3	4	5	6
54.4	44.4	44.4	0.0	0.0	0.0
44.4	66.9	43.7	0.0	0.0	0.0
44.4	43.7	66.9	0.0	0.0	0.0
0.0	0.0	0.0	11.6	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.578	7.512	7.512	4.71	90.0	90.0	90.0
DFT	26.557	7.433	7.433	4.806	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	31.2	33.0	0.0	0.0	-6.8
31.2	47.7	33.0	0.0	0.0	6.8
33.0	33.0	31.8	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
-6.8	6.8	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.273	5.835	5.835	9.878	90.0	90.0	120.0
DFT	24.351	5.823	5.823	9.95	90.0	90.0	120.0

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

1	2	3	4	5	6
41961.6	20982.3	-35336.3	0.0	0.0	-0.1
20982.3	46.4	31.4	0.0	0.0	0.0
-35336.3	31.4	42.8	0.0	0.0	0.0
0.0	0.0	0.0	-4.4	0.0	0.0
0.0	0.0	0.0	0.0	-4.4	0.0
-0.1	0.0	0.0	0.0	0.0	14.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.592	5.656	5.656	8.315	90.0	90.0	120.0
DFT	25.643	5.663	5.663	8.31	90.0	90.0	120.0

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

1	2	3	4	5	6
62.0	43.0	28.0	0.0	0.0	0.0
43.0	62.0	28.0	0.0	0.0	0.0
28.0	28.0	69.6	0.0	0.0	0.0
0.0	0.0	0.0	-2.1	0.0	0.0
0.0	0.0	0.0	0.0	-2.1	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.288	7.492	7.492	7.492	90.0	90.0	90.0
DFT	26.478	7.511	7.511	7.511	90.0	90.0	90.0

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

1	2	3	4	5	6
32.3	54.6	54.6	0.0	0.0	0.0
54.6	32.3	54.6	0.0	0.0	0.0
54.6	54.6	32.3	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.922	5.229	5.229	6.57	90.0	90.0	120.0
DFT	26.052	5.182	5.182	6.721	90.0	90.0	120.0

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

1	2	3	4	5	6
66.0	53.9	39.0	0.0	0.0	0.0
53.9	66.0	39.0	0.0	0.0	0.0
39.0	39.0	85.4	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.116	4.71	4.71	4.71	90.0	90.0	90.0
DFT	26.176	4.713	4.713	4.713	90.0	90.0	90.0

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

1	2	3	4	5	6
59.1	49.9	49.9	0.0	0.0	0.0
49.9	59.1	49.9	0.0	0.0	0.0
49.9	49.9	59.1	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.517	3.49	3.49	9.297	90.0	90.0	120.0
DFT	24.59	3.495	3.495	9.3	90.0	90.0	120.0

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

1	2	3	4	5	6
56.8	37.1	31.1	0.0	0.0	0.0
37.1	56.8	31.1	0.0	0.0	0.0
31.1	31.1	78.2	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	26.1	0.0
0.0	0.0	0.0	0.0	0.0	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.823	4.523	4.523	8.924	90.0	90.0	90.0
DFT	22.936	4.492	4.492	9.093	90.0	90.0	90.0

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

1	2	3	4	5	6
78.9	30.2	40.4	0.0	0.0	0.0
30.2	78.9	40.4	0.0	0.0	0.0
40.4	40.4	84.0	0.0	0.0	0.0
0.0	0.0	0.0	18.3	0.0	0.0
0.0	0.0	0.0	0.0	18.3	0.0
0.0	0.0	0.0	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.688	7.734	7.734	4.295	90.0	90.0	90.0
DFT	25.961	7.735	7.735	4.339	90.0	90.0	90.0

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

1	2	3	4	5	6
-48.0	154.4	38.8	0.0	0.0	0.0
154.4	-61.3	44.0	0.0	0.0	0.0
38.8	44.0	56.6	0.0	0.0	0.0
0.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	6.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.956	4.703	7.866	8.824	90.0	90.0	107.39
DFT	28.45	6.711	6.711	8.754	90.0	90.0	120.0

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

1	2	3	4	5	6
66.2	49.2	45.3	0.0	0.0	0.0
49.2	70.5	38.9	0.0	0.0	0.0
45.3	38.9	56.4	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	18.3	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.712	5.451	5.451	8.292	90.0	90.0	120.0
DFT	23.651	5.52	5.52	8.067	90.0	90.0	120.0

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

1	2	3	4	5	6
73.7	44.9	38.3	0.0	0.0	0.0
44.9	73.7	38.3	0.0	0.0	0.0
38.3	38.3	76.2	0.0	0.0	0.0
0.0	0.0	0.0	-6.2	0.0	0.0
0.0	0.0	0.0	0.0	-6.2	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.382	7.405	7.405	7.405	90.0	90.0	90.0
DFT	25.398	7.407	7.407	7.407	90.0	90.0	90.0

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

1	2	3	4	5	6
25.5	50.7	50.7	0.0	0.0	0.0
50.7	25.5	50.7	0.0	0.0	0.0
50.7	50.7	25.5	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.74	6.309	6.309	10.556	90.0	90.0	120.0
DFT	22.724	6.346	6.346	10.425	90.0	90.0	120.0

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

1	2	3	4	5	6
78.6	37.2	28.5	0.0	0.0	0.0
37.2	78.6	28.5	0.0	0.0	0.0
28.5	28.5	74.3	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	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.855	4.523	4.523	17.873	90.0	90.0	90.0
DFT	22.876	4.525	4.525	17.874	90.0	90.0	90.0

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

1	2	3	4	5	6
70.6	26.7	30.6	0.0	0.0	0.0
26.7	70.6	30.6	0.0	0.0	0.0
30.6	30.6	69.8	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	16.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.18	3.376	3.376	4.244	90.0	90.0	90.0
DFT	24.165	3.362	3.362	4.275	90.0	90.0	90.0

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

1	2	3	4	5	6
67.3	34.0	35.1	0.0	0.0	0.0
34.0	67.3	35.1	0.0	0.0	0.0
35.1	35.1	50.1	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.584	7.226	7.226	7.226	90.0	90.0	90.0
DFT	23.535	7.221	7.221	7.221	90.0	90.0	90.0

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

1	2	3	4	5	6
22.1	41.4	41.4	0.0	0.0	0.0
41.4	22.1	41.4	0.0	0.0	0.0
41.4	41.4	22.1	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	21.0