gtinv-269 (Ga-Ag-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	Ga
0.5	-0.0333	icsd-659856-01-[LiPt]
0.5	-0.0333	icsd-644708-01-[WC]
0.8333	-0.027	icsd-105521-10-[Al5W]
1.0	0.0	Ag

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-97006-01-[InMg2]	-2.61172	-2.61218
icsd-659856-01-[LiPt]	-2.61157	-2.61143
icsd-644708-01-[WC]	-2.61155	-2.61141
icsd-5258-10-[FeSi2]	-2.609	-2.6096
icsd-69557-01-[CdI2(hP9)]	-2.60868	-2.60917
icsd-167735-01-[Ru2B3]	-2.60469	-2.60466
icsd-659806-01-[GeTe(subcell)]	-2.60393	-2.60415
icsd-639037-01-[HgIn]	-2.60393	-2.60415
icsd-52294-01-[GeTe(supercell)]	-2.60393	-2.60415
icsd-100654-01-[BiSe]	-2.6036	-2.60351
icsd-611618-01-[TiAs]	-2.6028	-2.60268
icsd-618702-01-[ScTe]	-2.6028	-2.6027
icsd-168897-01-[LaI]	-2.60128	-2.60161
icsd-626692-01-[Nickeline-NiAs]	-2.60128	-2.6016
icsd-248490-01-[Pt2Si]	-2.60081	-2.6009
icsd-638227-01-[Fluorite-CaF2]	-2.60081	-2.60068
icsd-169457-01-[ZrH2]	-2.6008	-2.60088
icsd-107998-01-[MoNi4]	-2.60016	-2.60086
icsd-30446-10-[Fe2B]	-2.59384	-2.59368
icsd-105521-01-[Al5W]	-2.58931	-2.59016
icsd-16504-10-[CrSi2]	-2.58787	-2.58791
icsd-611457-01-[NbAs]	-2.58746	-2.58732
icsd-105636-01-[PbU]	-2.58746	-2.58732
icsd-611176-10-[Fe2P]	-2.58738	-2.58407
icsd-635060-01-[Fersilicite-FeSi]	-2.58676	-2.58709
icsd-416747-10-[Al3Zr]	-2.58599	-2.58322
icsd-640726-01-[CuSmP2]	-2.58599	-2.58321
icsd-643301-10-[Au3Cd]	-2.58598	-2.58322
icsd-420250-10-[LiPd2Tl]	-2.58236	-2.58253
icsd-105191-10-[Al3Ti]	-2.58236	-2.58253
icsd-103995-01-[Ga3Ti2]	-2.58186	-2.58217
icsd-611176-01-[Fe2P]	-2.58169	-2.58203
icsd-629406-01-[Cu4Ti3]	-2.58152	-2.58139
icsd-652553-10-[AlCr2-MoSi2]	-2.58021	-2.5799
icsd-58471-01-[CuZr2]	-2.5802	-2.57986
icsd-58607-10-[Au2Ti]	-2.58018	-2.57987
icsd-104506-01-[Ni3Sn]	-2.58017	-2.57958
icsd-260285-01-[UCl3]	-2.58016	-2.5797
icsd-69557-10-[CdI2(hP9)]	-2.5799	-2.57994
icsd-161133-10-[Fe2Si(HT)]	-2.57872	-2.57872
icsd-105948-01-[InNi2]	-2.57872	-2.57872
icsd-648748-01-[Pd4Se]	-2.57854	-2.5789
icsd-609153-10-[AlPt3]	-2.57843	-2.57853
icsd-648572-10-[CuInPt2]	-2.57843	-2.57807
icsd-181127-01-[Auricupride-AuCu3]	-2.57843	-2.57807
icsd-99787-01-[Fe3Pt]	-2.57842	-2.57807
icsd-69199-10-[U3Si]	-2.57835	-2.57836
icsd-420250-01-[LiPd2Tl]	-2.5782	-2.57805
icsd-105191-01-[Al3Ti]	-2.5782	-2.57805
icsd-103995-10-[Ga3Ti2]	-2.57805	-2.57772
icsd-649037-01-[Ni3Ti]	-2.57762	-2.57719
icsd-42773-01-[IrGe4]	-2.57694	-2.57711
icsd-155842-10-[Co5Fe11]	-2.57662	-2.57625
icsd-107998-10-[MoNi4]	-2.57544	-2.57532
icsd-643301-01-[Au3Cd]	-2.57503	-2.57518
icsd-640726-10-[CuSmP2]	-2.57503	-2.57518
icsd-416747-01-[Al3Zr]	-2.57503	-2.57518
icsd-629406-10-[Cu4Ti3]	-2.5749	-2.574
icsd-108707-01-[HgMn]	-2.57477	-2.57492
icsd-59508-01-[AuCu]	-2.57477	-2.57492
icsd-633467-01-[FeSe(tP2)]	-2.57477	-2.57492
icsd-106325-01-[BiIn]	-2.57476	-2.57451
icsd-42428-01-[Fe3Pt]	-2.57475	-2.57478
icsd-16606-10-[Nb3Te4]	-2.57449	-2.5732
icsd-105726-01-[Pd5Ti3]	-2.57347	-2.57343
icsd-649037-10-[Ni3Ti]	-2.57324	-2.57368
icsd-150584-01-[Fe13Ge3]	-2.57308	-2.57406
icsd-105521-10-[Al5W]	-2.57216	-2.57197
icsd-629380-10-[Al3Os2]	-2.57163	-2.57183
icsd-181127-10-[Auricupride-AuCu3]	-2.57096	-2.57086
icsd-69199-01-[U3Si]	-2.57096	-2.57091
icsd-609153-01-[AlPt3]	-2.57096	-2.57082
icsd-99787-10-[Fe3Pt]	-2.57096	-2.57086
icsd-648572-01-[CuInPt2]	-2.57096	-2.57086
icsd-629380-01-[Al3Os2]	-2.56901	-2.56822
icsd-16504-01-[CrSi2]	-2.56794	-2.56763
icsd-260285-10-[UCl3]	-2.56782	-2.56783
icsd-104506-10-[Ni3Sn]	-2.56774	-2.56768
icsd-155842-01-[Co5Fe11]	-2.56697	-2.56437
icsd-59586-10-[Pd5Th3]	-2.5668	-2.5673
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.5659	-2.56574
icsd-639879-10-[In5In4]	-2.56465	-2.56476
icsd-659829-01-[Al2Li3]	-2.56381	-2.56436
icsd-189695-10-[CuHg2Ti]	-2.56306	-2.56359
icsd-188260-01-[Heusler-AlCu2Mn]	-2.56306	-2.56359
icsd-102712-01-[CoU]	-2.56174	-2.56309
icsd-58471-10-[CuZr2]	-2.56001	-2.56207
icsd-652553-01-[AlCr2-MoSi2]	-2.55996	-2.56206
icsd-58607-01-[Au2Ti]	-2.55989	-2.56204
icsd-185626-01-[Al3Ni2]	-2.55736	-2.55734
icsd-189695-01-[CuHg2Ti]	-2.55706	-2.55727
icsd-188260-10-[Heusler-AlCu2Mn]	-2.55706	-2.55727
icsd-635642-10-[Hg5Mn2]	-2.55701	-2.55563
icsd-610464-01-[PbClF/Cu2Sb]	-2.55651	-2.55707
icsd-185626-10-[Al3Ni2]	-2.55587	-2.55644
icsd-105726-10-[Pd5Ti3]	-2.55341	-2.55352
icsd-639227-01-[Si2U3]	-2.55253	-2.55254
icsd-618295-01-[MoC1-x]	-2.54942	-2.54939
icsd-150584-10-[Fe13Ge3]	-2.54764	-2.54697
icsd-59586-01-[Pd5Th3]	-2.54725	-2.54707
icsd-650527-01-[CsCl]	-2.54612	-2.54606
icsd-42773-10-[IrGe4]	-2.54571	-2.54579
icsd-659829-10-[Al2Li3]	-2.54539	-2.54688
icsd-97006-10-[InMg2]	-2.54403	-2.54384
icsd-239-01-[Cu3Se2]	-2.54223	-2.5425
icsd-639879-01-[In5In4]	-2.53569	-2.53527
icsd-55492-01-[BaPt]	-2.53563	-2.53558
icsd-409859-01-[La2Sb]	-2.53507	-2.53548
icsd-105948-10-[InNi2]	-2.53279	-2.5324
icsd-161133-01-[Fe2Si(HT)]	-2.53279	-2.5324
icsd-58745-10-[Fe6Ge6Mg]	-2.53073	-2.52986
icsd-240119-01-[AlLi]	-2.52666	-2.52653
icsd-103775-01-[NaTl]	-2.52665	-2.52689
icsd-30446-01-[Fe2B]	-2.52582	-2.52532
icsd-610464-10-[PbClF/Cu2Sb]	-2.52544	-2.52545
icsd-409859-10-[La2Sb]	-2.525	-2.52496
icsd-655706-01-[Cu2Te(HT)]	-2.52438	-2.52399
icsd-639227-10-[Si2U3]	-2.5222	-2.52206
icsd-648748-10-[Pd4Se]	-2.51755	-2.51758
icsd-635642-01-[Hg5Mn2]	-2.51664	-2.5162
icsd-16606-01-[Nb3Te4]	-2.51069	-2.51059
icsd-239-10-[Cu3Se2]	-2.50038	-2.50034
icsd-106786-10-[Hg2Pt]	-2.49995	-2.49999
icsd-262070-01-[AlLi(hP8)]	-2.49835	-2.49823
icsd-106786-01-[Hg2Pt]	-2.49472	-2.49506
icsd-635208-10-[CoGa3]	-2.4895	-2.4891
icsd-161109-01-[CoSn]	-2.48651	-2.48605
icsd-625334-10-[Laves(2H)-MgZn2]	-2.48091	-2.48071
icsd-169457-10-[ZrH2]	-2.47478	-2.47475
icsd-638227-10-[Fluorite-CaF2]	-2.47477	-2.47469
icsd-248490-10-[Pt2Si]	-2.47476	-2.47475
icsd-655706-10-[Cu2Te(HT)]	-2.45855	-2.45877
icsd-73839-10-[Ni3S2]	-2.45688	-2.45734
icsd-5258-01-[FeSi2]	-2.45476	-2.45543
icsd-635208-01-[CoGa3]	-2.452	-2.44975
icsd-73839-01-[Ni3S2]	-2.45039	-2.44842
icsd-246555-01-[Co2Nd]	-2.44744	-2.44665
icsd-42472-01-[CoO]	-2.41755	-2.41725
icsd-181788-01-[NaCl]	-2.41755	-2.41715
icsd-246555-10-[Co2Nd]	-2.41499	-2.4145
icsd-625334-01-[Laves(2H)-MgZn2]	-2.41438	-2.41438
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.40648	-2.40638
icsd-424636-01-[MnGa4]	-2.40438	-2.40446
icsd-108762-01-[Hg4Pt]	-2.40438	-2.40446
icsd-639148-01-[NiHg4]	-2.40438	-2.40446
icsd-58745-01-[Fe6Ge6Mg]	-2.40421	-2.40589
icsd-167735-10-[Ru2B3]	-2.37227	-2.37307
icsd-639148-10-[NiHg4]	-2.32359	-2.32339
icsd-108762-10-[Hg4Pt]	-2.32359	-2.32339
icsd-424636-10-[MnGa4]	-2.32359	-2.32339

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.1	6.616	6.616	6.616	90.0	90.0	90.0
DFT	18.066	6.612	6.612	6.612	90.0	90.0	90.0

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

1	2	3	4	5	6
57.8	69.7	69.7	0.0	0.0	0.0
69.7	57.8	69.7	0.0	0.0	0.0
69.7	69.7	57.8	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	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.477	5.673	4.691	6.126	71.66	121.36	127.21
DFT	18.972	4.796	4.796	5.714	90.0	90.0	120.0

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

1	2	3	4	5	6
82.4	61.6	55.8	0.0	7.4	0.0
61.6	90.9	54.7	0.0	-1.1	0.0
55.8	54.7	74.4	0.0	5.8	0.0
0.0	0.0	0.0	19.7	0.0	-6.2
7.4	-1.1	5.8	0.0	14.2	0.0
0.0	0.0	0.0	-6.2	0.0	17.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.593	3.017	3.017	4.465	90.0	90.0	120.0
DFT	17.562	3.017	3.017	4.456	90.0	90.0	120.0

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

1	2	3	4	5	6
106.2	73.0	58.8	0.0	0.0	0.0
73.0	106.2	58.8	0.0	0.0	0.0
58.8	58.8	119.6	0.0	0.0	0.0
0.0	0.0	0.0	19.5	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
0.0	0.0	0.0	0.0	0.0	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.306	6.53	6.53	4.293	90.0	90.0	90.0
DFT	18.418	6.541	6.541	4.304	90.0	90.0	90.0

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

1	2	3	4	5	6
77.9	60.2	57.1	0.0	0.0	0.9
60.2	77.9	57.1	0.0	0.0	-0.9
57.1	57.1	67.9	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
0.9	-0.9	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.511	4.094	4.094	8.357	90.0	90.0	90.0
DFT	17.488	4.067	4.067	8.46	90.0	90.0	90.0

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

1	2	3	4	5	6
84.7	86.9	75.4	0.0	0.0	0.0
86.9	84.7	75.4	0.0	0.0	0.0
75.4	75.4	102.7	0.0	0.0	0.0
0.0	0.0	0.0	31.6	0.0	0.0
0.0	0.0	0.0	0.0	31.6	0.0
0.0	0.0	0.0	0.0	0.0	39.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.992	3.301	3.301	3.301	90.0	90.0	90.0
DFT	17.974	3.3	3.3	3.3	90.0	90.0	90.0

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

1	2	3	4	5	6
55.2	74.3	74.3	0.0	0.0	0.0
74.3	55.2	74.3	0.0	0.0	0.0
74.3	74.3	55.2	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	18.563	4.203	4.203	4.203	90.0	90.0	90.0
DFT	18.502	4.199	4.199	4.199	90.0	90.0	90.0

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

1	2	3	4	5	6
59.3	50.4	50.4	0.0	0.0	0.0
50.4	59.3	50.4	0.0	0.0	0.0
50.4	50.4	59.3	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 (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.491	4.339	3.253	7.862	90.0	90.0	90.0
DFT	18.771	3.909	3.909	7.37	90.0	90.0	90.0

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

1	2	3	4	5	6
90.6	55.1	65.4	0.0	0.0	0.0
55.1	55.7	54.3	0.0	0.0	0.0
65.4	54.3	80.2	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.497	4.115	4.115	16.536	90.0	90.0	90.0
DFT	17.447	4.127	4.127	16.393	90.0	90.0	90.0

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

1	2	3	4	5	6
92.5	82.6	78.1	0.0	0.0	0.0
82.6	92.5	78.1	0.0	0.0	0.0
78.1	78.1	97.3	0.0	0.0	0.0
0.0	0.0	0.0	32.5	0.0	0.0
0.0	0.0	0.0	0.0	32.5	0.0
0.0	0.0	0.0	0.0	0.0	34.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.749	5.217	5.217	5.217	90.0	90.0	90.0
DFT	17.816	5.224	5.224	5.224	90.0	90.0	90.0

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

1	2	3	4	5	6
70.0	75.3	75.3	0.0	0.0	0.0
75.3	69.9	75.3	0.0	0.0	0.0
75.3	75.3	69.9	0.0	0.0	0.0
0.0	0.0	0.0	5.7	0.0	0.0
0.0	0.0	0.0	0.0	5.7	0.0
0.0	0.0	0.0	0.0	0.0	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.944	8.102	8.102	2.886	90.0	90.0	90.0
DFT	18.848	8.08	8.08	2.887	90.0	90.0	90.0

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

1	2	3	4	5	6
32.4	95.8	54.6	0.0	0.0	0.0
95.8	32.3	54.6	0.0	0.0	0.0
54.6	54.6	103.7	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	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.341	6.238	10.278	4.846	109.18	90.0	90.0
DFT	18.713	5.88	10.1	5.042	90.0	90.0	90.0

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

1	2	3	4	5	6
54.9	54.1	54.9	-4.1	0.0	0.0
54.1	77.9	65.1	-8.8	0.0	0.0
54.9	65.1	63.8	-6.2	0.0	0.0
-4.1	-8.8	-6.2	12.9	0.0	0.0
0.0	0.0	0.0	0.0	7.0	-0.3
0.0	0.0	0.0	0.0	-0.3	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.769	2.966	13.868	7.775	90.0	90.0	90.0
DFT	17.732	2.963	13.688	7.87	90.0	90.0	90.0

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

1	2	3	4	5	6
115.2	52.2	61.3	0.0	0.0	0.0
52.2	97.1	63.1	0.0	0.0	0.0
61.3	63.1	100.3	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	4.8	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.489	4.023	4.023	6.854	90.0	90.0	90.0
DFT	18.432	4.018	4.018	6.851	90.0	90.0	90.0

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

1	2	3	4	5	6
72.5	79.4	64.1	0.0	0.0	0.0
79.4	72.5	64.1	0.0	0.0	0.0
64.1	64.1	136.1	0.0	0.0	0.0
0.0	0.0	0.0	-65.1	0.0	0.0
0.0	0.0	0.0	0.0	-65.2	0.0
0.0	0.0	0.0	0.0	0.0	26.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.47	5.848	5.848	4.718	90.0	90.0	120.0
DFT	17.402	5.839	5.839	4.715	90.0	90.0	120.0

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

1	2	3	4	5	6
108.5	73.1	69.5	0.0	0.0	0.0
73.1	108.5	69.5	0.0	0.0	0.0
69.5	69.5	136.0	0.0	0.0	0.0
0.0	0.0	0.0	15.0	0.0	0.0
0.0	0.0	0.0	0.0	15.0	0.0
0.0	0.0	0.0	0.0	0.0	17.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.511	5.854	5.854	9.44	90.0	90.0	120.0
DFT	17.418	5.831	5.831	9.463	90.0	90.0	120.0

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

1	2	3	4	5	6
110.7	78.9	69.3	0.0	0.0	0.0
78.9	110.7	69.3	0.0	0.0	0.0
69.3	69.3	134.5	0.0	0.0	0.0
0.0	0.0	0.0	19.4	0.0	0.0
0.0	0.0	0.0	0.0	19.4	0.0
0.0	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.555	3.322	13.196	7.619	90.0	90.0	90.0
DFT	18.459	3.045	13.815	7.898	90.0	90.0	90.0

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

1	2	3	4	5	6
65.1	60.5	60.5	0.0	0.0	0.0
60.5	93.1	74.4	0.0	0.0	0.0
60.5	74.4	93.1	0.0	0.0	0.0
0.0	0.0	0.0	9.4	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.579	6.454	6.454	4.22	90.0	90.0	90.0
DFT	17.534	6.428	6.428	4.243	90.0	90.0	90.0

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

1	2	3	4	5	6
101.6	73.7	81.7	0.0	0.0	-14.4
73.7	101.6	81.7	0.0	0.0	14.4
81.7	81.7	90.9	0.0	0.0	0.0
0.0	0.0	0.0	31.7	0.0	0.0
0.0	0.0	0.0	0.0	31.7	0.0
-14.4	14.4	0.0	0.0	0.0	30.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.427	8.466	5.938	5.872	90.0	90.0	131.5
DFT	18.94	5.706	5.706	8.06	90.0	90.0	120.0

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

1	2	3	4	5	6
96.7	54.5	52.2	0.0	0.0	2.8
54.5	76.5	53.8	0.0	0.0	3.4
52.2	53.8	90.9	0.0	0.0	-1.2
0.0	0.0	0.0	12.2	3.4	0.0
0.0	0.0	0.0	3.4	14.4	0.0
2.8	3.4	-1.2	0.0	0.0	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.77	5.002	5.002	7.382	90.0	90.0	120.0
DFT	17.794	4.989	4.989	7.431	90.0	90.0	120.0

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

1	2	3	4	5	6
109.7	87.3	61.8	0.0	0.0	0.0
87.3	109.7	61.8	0.0	0.0	0.0
61.8	61.8	98.6	0.0	0.0	0.0
0.0	0.0	0.0	-31.6	0.0	0.0
0.0	0.0	0.0	0.0	-31.6	0.0
0.0	0.0	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.544	6.548	6.548	6.548	90.0	90.0	90.0
DFT	17.526	6.545	6.545	6.545	90.0	90.0	90.0

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

1	2	3	4	5	6
81.4	78.4	78.4	0.0	0.0	0.0
78.4	81.4	78.4	0.0	0.0	0.0
78.4	78.4	81.4	0.0	0.0	0.0
0.0	0.0	0.0	29.5	0.0	0.0
0.0	0.0	0.0	0.0	29.5	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.543	4.603	4.603	5.736	90.0	90.0	120.0
DFT	17.527	4.602	4.602	5.735	90.0	90.0	120.0

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

1	2	3	4	5	6
106.9	87.2	52.6	0.0	0.0	0.0
87.2	106.9	52.6	0.0	0.0	0.0
52.6	52.6	128.0	0.0	0.0	0.0
0.0	0.0	0.0	13.0	0.0	0.0
0.0	0.0	0.0	0.0	13.0	0.0
0.0	0.0	0.0	0.0	0.0	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.5	4.121	4.121	4.121	90.0	90.0	90.0
DFT	17.472	4.119	4.119	4.119	90.0	90.0	90.0

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

1	2	3	4	5	6
100.9	79.7	79.7	0.0	0.0	0.0
79.7	100.9	79.7	0.0	0.0	0.0
79.7	79.7	100.9	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	33.6	0.0
0.0	0.0	0.0	0.0	0.0	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.664	3.014	3.014	8.98	90.0	90.0	120.0
DFT	17.652	3.013	3.013	8.98	90.0	90.0	120.0

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

1	2	3	4	5	6
80.5	78.5	54.7	0.0	0.0	0.0
78.5	80.5	54.7	0.0	0.0	0.0
54.7	54.7	121.6	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
0.0	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.449	4.24	4.24	8.21	90.0	90.0	90.0
DFT	18.399	4.225	4.225	8.246	90.0	90.0	90.0

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

1	2	3	4	5	6
56.8	50.6	60.1	0.0	0.0	0.0
50.6	56.8	60.1	0.0	0.0	0.0
60.1	60.1	93.1	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	-3.1	0.0
0.0	0.0	0.0	0.0	0.0	-2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.073	7.036	7.036	3.65	90.0	90.0	90.0
DFT	18.121	7.071	7.071	3.624	90.0	90.0	90.0

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

1	2	3	4	5	6
86.0	72.4	72.0	0.0	0.0	0.0
72.4	86.0	72.0	0.0	0.0	0.0
72.0	72.0	76.0	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	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.481	5.111	5.111	9.272	90.0	90.0	120.0
DFT	19.601	5.543	5.543	8.839	90.0	90.0	120.0

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

1	2	3	4	5	6
115.4	79.8	63.2	0.0	0.0	0.0
79.8	115.4	63.2	0.0	0.0	0.0
63.2	63.2	118.8	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	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.104	4.961	4.961	7.644	90.0	90.0	120.0
DFT	18.004	4.931	4.931	7.695	90.0	90.0	120.0

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

1	2	3	4	5	6
89.3	67.9	63.5	0.0	0.0	0.0
67.9	89.3	63.5	0.0	0.0	0.0
63.5	63.5	82.0	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	-3.5	0.0
0.0	0.0	0.0	0.0	0.0	10.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.328	6.644	6.644	6.644	90.0	90.0	90.0
DFT	18.29	6.639	6.639	6.639	90.0	90.0	90.0

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

1	2	3	4	5	6
37.0	68.7	68.7	0.0	0.0	0.0
68.7	37.0	68.7	0.0	0.0	0.0
68.7	68.7	37.0	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.66	5.646	6.453	9.986	90.0	90.0	124.86
DFT	18.597	5.951	5.951	9.703	90.0	90.0	120.0

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

1	2	3	4	5	6
25320.8	18941.2	23556.0	-3314.8	-4758.3	8592.3
18941.2	12614.8	23556.6	-3314.3	-4759.0	8597.7
23556.0	23556.6	67.1	0.0	0.0	-1.0
-3314.8	-3314.3	0.0	2.2	2.4	0.0
-4758.3	-4759.0	0.0	2.4	4.0	0.0
8592.3	8597.7	-1.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.343	4.2	4.2	16.634	90.0	90.0	90.0
DFT	18.455	4.197	4.197	16.767	90.0	90.0	90.0

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

1	2	3	4	5	6
62.7	51.9	55.2	0.0	0.0	0.0
51.9	62.7	55.2	0.0	0.0	0.0
55.2	55.2	81.5	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	-1.5	0.0
0.0	0.0	0.0	0.0	0.0	-4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.755	2.928	2.928	4.143	90.0	90.0	90.0
DFT	17.752	2.926	2.926	4.147	90.0	90.0	90.0

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

1	2	3	4	5	6
81.4	64.4	57.1	0.0	0.0	0.0
64.4	81.4	57.1	0.0	0.0	0.0
57.1	57.1	93.2	0.0	0.0	0.0
0.0	0.0	0.0	-3.0	0.0	0.0
0.0	0.0	0.0	0.0	-3.0	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.01	6.725	6.725	6.725	90.0	90.0	90.0
DFT	18.679	6.686	6.686	6.686	90.0	90.0	90.0

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

1	2	3	4	5	6
63.6	68.3	68.3	0.0	0.0	0.0
68.3	63.6	68.3	0.0	0.0	0.0
68.3	68.3	63.6	0.0	0.0	0.0
0.0	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	0.0
0.0	0.0	0.0	0.0	0.0	3.0