gtinv-441 (Al-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	Al
0.6667	-0.0707	icsd-58607-10-[Au2Ti]
0.6667	-0.0707	icsd-58471-01-[CuZr2]
0.6667	-0.0707	icsd-652553-10-[AlCr2-MoSi2]
0.75	-0.0603	icsd-260285-01-[UCl3]
0.75	-0.0603	icsd-104506-01-[Ni3Sn]
0.8333	-0.0473	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]	-3.2976	-3.29808
icsd-167735-01-[Ru2B3]	-3.2325	-3.23239
icsd-107998-01-[MoNi4]	-3.23149	-3.23208
icsd-58745-10-[Fe6Ge6Mg]	-3.227	-3.22661
icsd-105521-01-[Al5W]	-3.22644	-3.22755
icsd-420250-10-[LiPd2Tl]	-3.17575	-3.17554
icsd-105191-10-[Al3Ti]	-3.17575	-3.17554
icsd-643301-10-[Au3Cd]	-3.17378	-3.1738
icsd-416747-10-[Al3Zr]	-3.17378	-3.1738
icsd-640726-01-[CuSmP2]	-3.17378	-3.1738
icsd-69199-10-[U3Si]	-3.1668	-3.16722
icsd-609153-10-[AlPt3]	-3.1668	-3.16717
icsd-181127-01-[Auricupride-AuCu3]	-3.1668	-3.1674
icsd-648572-10-[CuInPt2]	-3.1668	-3.1674
icsd-99787-01-[Fe3Pt]	-3.1668	-3.16739
icsd-69557-01-[CdI2(hP9)]	-3.15799	-3.15817
icsd-42773-01-[IrGe4]	-3.14416	-3.14872
icsd-649037-10-[Ni3Ti]	-3.13864	-3.13962
icsd-638227-01-[Fluorite-CaF2]	-3.13701	-3.13662
icsd-169457-01-[ZrH2]	-3.137	-3.13697
icsd-248490-01-[Pt2Si]	-3.137	-3.13711
icsd-150584-01-[Fe13Ge3]	-3.13504	-3.13781
icsd-58471-10-[CuZr2]	-3.12682	-3.12656
icsd-652553-01-[AlCr2-MoSi2]	-3.12682	-3.12656
icsd-58607-01-[Au2Ti]	-3.12682	-3.12656
icsd-648748-01-[Pd4Se]	-3.12496	-3.12558
icsd-260285-10-[UCl3]	-3.11335	-3.11371
icsd-104506-10-[Ni3Sn]	-3.11334	-3.1136
icsd-16504-10-[CrSi2]	-3.10788	-3.10828
icsd-611176-10-[Fe2P]	-3.10555	-3.10598
icsd-5258-10-[FeSi2]	-3.1003	-3.09958
icsd-105726-10-[Pd5Ti3]	-3.09319	-3.09257
icsd-30446-10-[Fe2B]	-3.09138	-3.09229
icsd-155842-01-[Co5Fe11]	-3.08628	-3.0866
icsd-610464-01-[PbClF/Cu2Sb]	-3.07935	-3.0788
icsd-189695-10-[CuHg2Ti]	-3.07284	-3.07294
icsd-188260-01-[Heusler-AlCu2Mn]	-3.07284	-3.07294
icsd-409859-01-[La2Sb]	-3.07128	-3.07214
icsd-635642-10-[Hg5Mn2]	-3.07	-3.07049
icsd-103995-10-[Ga3Ti2]	-3.06213	-3.06141
icsd-629406-01-[Cu4Ti3]	-3.05367	-3.05296
icsd-629380-01-[Al3Os2]	-3.04807	-3.0489
icsd-185626-01-[Al3Ni2]	-3.03336	-3.03357
icsd-16606-10-[Nb3Te4]	-3.03106	-3.02724
icsd-659856-01-[LiPt]	-3.0277	-3.02776
icsd-644708-01-[WC]	-3.02769	-3.02775
icsd-100654-01-[BiSe]	-3.02401	-3.02365
icsd-52294-01-[GeTe(supercell)]	-3.02278	-3.02279
icsd-639037-01-[HgIn]	-3.02278	-3.02279
icsd-659806-01-[GeTe(subcell)]	-3.02278	-3.02279
icsd-611618-01-[TiAs]	-3.02253	-3.02258
icsd-618702-01-[ScTe]	-3.02252	-3.02257
icsd-626692-01-[Nickeline-NiAs]	-3.02101	-3.02151
icsd-168897-01-[LaI]	-3.02101	-3.02151
icsd-59586-10-[Pd5Th3]	-3.00903	-3.00933
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.00815	-3.00841
icsd-635060-01-[Fersilicite-FeSi]	-3.0051	-3.00543
icsd-240119-01-[AlLi]	-2.99645	-2.99568
icsd-105636-01-[PbU]	-2.99644	-2.99571
icsd-611457-01-[NbAs]	-2.99644	-2.9957
icsd-639227-01-[Si2U3]	-2.99399	-2.99385
icsd-105948-10-[InNi2]	-2.99294	-2.99323
icsd-161133-01-[Fe2Si(HT)]	-2.99291	-2.99331
icsd-239-01-[Cu3Se2]	-2.99199	-2.99233
icsd-108707-01-[HgMn]	-2.9885	-2.98746
icsd-42428-01-[Fe3Pt]	-2.9885	-2.98744
icsd-59508-01-[AuCu]	-2.9885	-2.98746
icsd-633467-01-[FeSe(tP2)]	-2.9885	-2.98746
icsd-106325-01-[BiIn]	-2.98847	-2.98758
icsd-659829-10-[Al2Li3]	-2.9629	-2.96369
icsd-102712-01-[CoU]	-2.95885	-2.95839
icsd-625334-10-[Laves(2H)-MgZn2]	-2.95531	-2.9568
icsd-629406-10-[Cu4Ti3]	-2.95178	-2.95151
icsd-106786-01-[Hg2Pt]	-2.9488	-2.94774
icsd-650527-01-[CsCl]	-2.94062	-2.93977
icsd-246555-01-[Co2Nd]	-2.93644	-2.93567
icsd-635208-01-[CoGa3]	-2.93471	-2.93234
icsd-618295-01-[MoC1-x]	-2.93417	-2.93351
icsd-639879-10-[In5In4]	-2.93405	-2.93342
icsd-103995-01-[Ga3Ti2]	-2.93368	-2.9336
icsd-629380-10-[Al3Os2]	-2.93202	-2.93176
icsd-655706-01-[Cu2Te(HT)]	-2.93067	-2.93047
icsd-161109-01-[CoSn]	-2.926	-2.92637
icsd-639879-01-[In5In4]	-2.92468	-2.92441
icsd-105726-01-[Pd5Ti3]	-2.92078	-2.92113
icsd-185626-10-[Al3Ni2]	-2.91629	-2.91635
icsd-639148-01-[NiHg4]	-2.90837	-2.90884
icsd-108762-01-[Hg4Pt]	-2.90837	-2.90884
icsd-424636-01-[MnGa4]	-2.90837	-2.90884
icsd-652553-10-[AlCr2-MoSi2]	-2.89892	-2.89819
icsd-58471-01-[CuZr2]	-2.89891	-2.89813
icsd-58607-10-[Au2Ti]	-2.8989	-2.89821
icsd-55492-01-[BaPt]	-2.89751	-2.89709
icsd-59586-01-[Pd5Th3]	-2.88301	-2.8822
icsd-105948-01-[InNi2]	-2.88183	-2.88135
icsd-161133-10-[Fe2Si(HT)]	-2.88183	-2.88135
icsd-103775-01-[NaTl]	-2.88038	-2.87903
icsd-659829-01-[Al2Li3]	-2.87713	-2.87661
icsd-262070-01-[AlLi(hP8)]	-2.87187	-2.87171
icsd-611176-01-[Fe2P]	-2.87042	-2.8709
icsd-69557-10-[CdI2(hP9)]	-2.86397	-2.86381
icsd-155842-10-[Co5Fe11]	-2.86008	-2.86271
icsd-16504-01-[CrSi2]	-2.85083	-2.85064
icsd-16606-01-[Nb3Te4]	-2.84846	-2.84914
icsd-639227-10-[Si2U3]	-2.84255	-2.84168
icsd-73839-01-[Ni3S2]	-2.84242	-2.84164
icsd-30446-01-[Fe2B]	-2.81585	-2.8157
icsd-260285-01-[UCl3]	-2.81359	-2.81318
icsd-104506-01-[Ni3Sn]	-2.81359	-2.81307
icsd-420250-01-[LiPd2Tl]	-2.81299	-2.81207
icsd-105191-01-[Al3Ti]	-2.81299	-2.81207
icsd-649037-01-[Ni3Ti]	-2.81055	-2.81022
icsd-416747-01-[Al3Zr]	-2.80974	-2.81005
icsd-640726-10-[CuSmP2]	-2.80974	-2.81005
icsd-643301-01-[Au3Cd]	-2.80974	-2.81005
icsd-648572-01-[CuInPt2]	-2.80488	-2.80536
icsd-99787-10-[Fe3Pt]	-2.80488	-2.80536
icsd-181127-10-[Auricupride-AuCu3]	-2.80488	-2.80537
icsd-609153-01-[AlPt3]	-2.80487	-2.80545
icsd-69199-01-[U3Si]	-2.8048	-2.80531
icsd-106786-10-[Hg2Pt]	-2.80342	-2.79926
icsd-635642-01-[Hg5Mn2]	-2.79837	-2.79897
icsd-188260-10-[Heusler-AlCu2Mn]	-2.79135	-2.79246
icsd-189695-01-[CuHg2Ti]	-2.79135	-2.79246
icsd-610464-10-[PbClF/Cu2Sb]	-2.78523	-2.78476
icsd-409859-10-[La2Sb]	-2.78171	-2.78163
icsd-5258-01-[FeSi2]	-2.76681	-2.7671
icsd-107998-10-[MoNi4]	-2.75941	-2.75935
icsd-169457-10-[ZrH2]	-2.74036	-2.74036
icsd-638227-10-[Fluorite-CaF2]	-2.74036	-2.74019
icsd-248490-10-[Pt2Si]	-2.74035	-2.74039
icsd-73839-10-[Ni3S2]	-2.73639	-2.73615
icsd-42472-01-[CoO]	-2.73496	-2.73503
icsd-181788-01-[NaCl]	-2.73496	-2.73519
icsd-239-10-[Cu3Se2]	-2.72983	-2.7293
icsd-105521-10-[Al5W]	-2.72572	-2.72562
icsd-42773-10-[IrGe4]	-2.72434	-2.72297
icsd-150584-10-[Fe13Ge3]	-2.72083	-2.72082
icsd-635208-10-[CoGa3]	-2.69853	-2.69849
icsd-648748-10-[Pd4Se]	-2.68052	-2.68037
icsd-655706-10-[Cu2Te(HT)]	-2.67291	-2.67318
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.65582	-2.65596
icsd-246555-10-[Co2Nd]	-2.6438	-2.64309
icsd-625334-01-[Laves(2H)-MgZn2]	-2.64362	-2.64377
icsd-97006-10-[InMg2]	-2.64067	-2.64072
icsd-167735-10-[Ru2B3]	-2.52565	-2.52679
icsd-639148-10-[NiHg4]	-2.46763	-2.46716
icsd-108762-10-[Hg4Pt]	-2.46763	-2.46716
icsd-424636-10-[MnGa4]	-2.46763	-2.46716
icsd-58745-01-[Fe6Ge6Mg]	-2.44224	-2.44285

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.174	6.501	6.501	6.501	90.0	90.0	90.0
DFT	17.09	6.491	6.491	6.491	90.0	90.0	90.0

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

1	2	3	4	5	6
45.2	80.6	80.6	0.0	0.0	0.0
80.6	45.2	80.6	0.0	0.0	0.0
80.6	80.6	45.2	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 (InNi2(B82)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.069	5.046	4.061	5.728	90.0	106.11	113.73
DFT	17.572	4.668	4.668	5.588	90.0	90.0	120.0

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

1	2	3	4	5	6
99.9	74.4	74.8	-5.0	-13.1	6.4
74.4	113.7	65.3	-0.1	1.5	-14.6
74.8	65.3	114.9	5.0	11.4	5.9
-5.0	-0.1	5.0	9.2	7.4	-3.5
-13.1	1.5	11.4	7.4	22.8	-6.0
6.4	-14.6	5.9	-3.5	-6.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.947	2.972	2.972	4.432	90.0	90.0	120.0
DFT	16.902	2.968	2.968	4.431	90.0	90.0	120.0

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

1	2	3	4	5	6
128.9	72.4	65.8	0.0	0.0	0.0
72.4	128.9	65.8	0.0	0.0	0.0
65.8	65.8	148.1	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	28.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.869	6.441	6.441	4.066	90.0	90.0	90.0
DFT	16.825	6.418	6.418	4.085	90.0	90.0	90.0

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

1	2	3	4	5	6
146.6	83.2	82.0	0.0	0.0	7.1
83.2	146.6	82.0	0.0	0.0	-7.1
82.0	82.0	134.9	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
7.1	-7.1	0.0	0.0	0.0	25.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.098	4.071	4.071	8.254	90.0	90.0	90.0
DFT	17.089	4.049	4.049	8.34	90.0	90.0	90.0

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

1	2	3	4	5	6
98.3	98.9	83.8	0.0	0.0	0.0
98.9	98.3	83.8	0.0	0.0	0.0
83.8	83.8	85.3	0.0	0.0	0.0
0.0	0.0	0.0	39.4	0.0	0.0
0.0	0.0	0.0	0.0	39.4	0.0
0.0	0.0	0.0	0.0	0.0	50.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.863	3.231	3.231	3.231	90.0	90.0	90.0
DFT	16.981	3.238	3.238	3.238	90.0	90.0	90.0

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

1	2	3	4	5	6
44.8	86.1	86.1	0.0	0.0	0.0
86.1	44.8	86.1	0.0	0.0	0.0
86.1	86.1	44.8	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.956	4.078	4.078	4.078	90.0	90.0	90.0
DFT	16.947	4.077	4.077	4.077	90.0	90.0	90.0

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

1	2	3	4	5	6
140.4	57.6	57.6	0.0	0.0	0.0
57.6	140.4	57.6	0.0	0.0	0.0
57.6	57.6	140.4	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	7.3	0.0
0.0	0.0	0.0	0.0	0.0	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.01	3.993	3.993	6.779	90.0	90.0	90.0
DFT	17.885	4.008	4.008	6.681	90.0	90.0	90.0

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

1	2	3	4	5	6
94.6	69.8	68.5	0.0	0.0	0.0
69.8	94.6	68.5	0.0	0.0	0.0
68.5	68.5	78.1	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
0.0	0.0	0.0	0.0	0.0	27.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.148	4.139	4.139	16.014	90.0	90.0	90.0
DFT	17.096	4.094	4.094	16.319	90.0	90.0	90.0

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

1	2	3	4	5	6
102.6	85.5	91.6	0.0	0.0	0.0
85.5	102.6	91.6	0.0	0.0	0.0
91.6	91.6	100.2	0.0	0.0	0.0
0.0	0.0	0.0	47.7	0.0	0.0
0.0	0.0	0.0	0.0	47.7	0.0
0.0	0.0	0.0	0.0	0.0	40.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.082	5.151	5.151	5.151	90.0	90.0	90.0
DFT	17.073	5.15	5.15	5.15	90.0	90.0	90.0

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

1	2	3	4	5	6
94.2	88.0	88.0	0.0	0.0	0.0
88.0	94.2	88.0	0.0	0.0	0.0
88.0	88.0	94.2	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.788	7.95	7.95	2.814	90.0	90.0	90.0
DFT	17.805	7.954	7.954	2.814	90.0	90.0	90.0

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

1	2	3	4	5	6
103.1	90.9	61.1	0.0	0.0	0.0
90.9	44.3	55.7	0.0	0.0	0.0
61.1	55.7	166.3	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.881	5.806	9.916	4.977	109.5	90.0	90.0
DFT	17.215	5.673	9.877	4.916	90.0	90.0	90.0

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

1	2	3	4	5	6
115.0	76.8	82.8	9.7	0.0	0.0
76.8	117.2	81.5	-13.0	0.0	0.0
82.8	81.5	108.3	2.0	0.0	0.0
9.7	-13.0	2.0	31.5	0.0	0.0
0.0	0.0	0.0	0.0	26.2	15.8
0.0	0.0	0.0	0.0	15.8	24.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.251	2.926	13.75	7.718	90.0	90.0	90.0
DFT	17.208	2.925	13.577	7.801	90.0	90.0	90.0

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

1	2	3	4	5	6
144.0	58.2	68.7	0.0	0.0	0.0
58.2	129.2	76.7	0.0	0.0	0.0
68.7	76.7	134.9	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.193	3.991	3.991	6.854	90.0	90.0	90.0
DFT	18.106	3.993	3.993	6.813	90.0	90.0	90.0

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

1	2	3	4	5	6
81.9	93.8	73.2	0.0	0.0	0.0
93.8	81.9	73.2	0.0	0.0	0.0
73.2	73.2	166.6	0.0	0.0	0.0
0.0	0.0	0.0	-63.1	0.0	0.0
0.0	0.0	0.0	0.0	-63.1	0.0
0.0	0.0	0.0	0.0	0.0	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.118	5.815	5.815	4.676	90.0	90.0	120.0
DFT	17.112	5.811	5.811	4.682	90.0	90.0	120.0

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

1	2	3	4	5	6
119.0	81.9	62.6	0.0	0.0	0.0
81.9	119.0	62.6	0.0	0.0	0.0
62.6	62.6	155.9	0.0	0.0	0.0
0.0	0.0	0.0	19.9	0.0	0.0
0.0	0.0	0.0	0.0	19.9	0.0
0.0	0.0	0.0	0.0	0.0	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.143	5.813	5.813	9.373	90.0	90.0	120.0
DFT	17.087	5.796	5.796	9.397	90.0	90.0	120.0

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

1	2	3	4	5	6
138.5	88.0	73.8	0.0	0.0	0.0
88.0	138.5	73.8	0.0	0.0	0.0
73.8	73.8	170.7	0.0	0.0	0.0
0.0	0.0	0.0	27.6	0.0	0.0
0.0	0.0	0.0	0.0	27.6	0.0
0.0	0.0	0.0	0.0	0.0	25.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.219	3.062	13.241	7.645	90.0	90.0	90.0
DFT	17.314	3.302	12.794	7.376	90.0	90.0	90.0

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

1	2	3	4	5	6
87.4	79.5	79.5	0.0	0.0	0.0
79.5	122.4	78.8	0.0	0.0	0.0
79.5	78.8	122.4	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	13.8	0.0
0.0	0.0	0.0	0.0	0.0	13.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.338	6.393	6.393	4.242	90.0	90.0	90.0
DFT	17.251	6.471	6.471	4.12	90.0	90.0	90.0

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

1	2	3	4	5	6
112.5	72.9	83.9	0.0	0.0	-22.9
72.9	112.5	83.9	0.0	0.0	22.9
83.9	83.9	105.8	0.0	0.0	0.0
0.0	0.0	0.0	36.0	0.0	0.0
0.0	0.0	0.0	0.0	36.0	0.0
-22.9	22.9	0.0	0.0	0.0	35.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.063	6.487	4.741	8.315	90.0	90.0	122.04
DFT	17.994	5.29	5.29	8.912	90.0	90.0	120.0

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

1	2	3	4	5	6
89.9	64.9	62.2	0.0	0.0	-2.2
64.9	110.0	73.7	0.0	0.0	-3.9
62.2	73.7	113.5	0.0	0.0	1.5
0.0	0.0	0.0	22.6	-3.0	0.0
0.0	0.0	0.0	-3.0	20.2	0.0
-2.2	-3.9	1.5	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.249	4.946	4.946	7.328	90.0	90.0	120.0
DFT	17.132	4.929	4.929	7.329	90.0	90.0	120.0

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

1	2	3	4	5	6
107.8	90.5	62.2	0.0	0.0	0.0
90.5	108.3	62.4	0.0	0.0	0.0
62.2	62.4	106.3	0.0	0.0	0.0
0.0	0.0	0.0	-53.4	0.0	0.0
0.0	0.0	0.0	0.0	-53.4	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.159	6.499	6.499	6.499	90.0	90.0	90.0
DFT	17.181	6.502	6.502	6.502	90.0	90.0	90.0

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

1	2	3	4	5	6
82.3	93.5	93.5	0.0	0.0	0.0
93.5	82.3	93.5	0.0	0.0	0.0
93.5	93.5	82.3	0.0	0.0	0.0
0.0	0.0	0.0	38.0	0.0	0.0
0.0	0.0	0.0	0.0	38.0	0.0
0.0	0.0	0.0	0.0	0.0	38.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.032	4.575	4.575	5.639	90.0	90.0	120.0
DFT	16.973	4.567	4.567	5.639	90.0	90.0	120.0

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

1	2	3	4	5	6
141.5	92.7	61.1	0.0	0.0	0.0
92.7	141.5	61.1	0.0	0.0	0.0
61.1	61.1	192.8	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	24.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.158	4.094	4.094	4.094	90.0	90.0	90.0
DFT	17.136	4.092	4.092	4.092	90.0	90.0	90.0

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

1	2	3	4	5	6
100.4	85.5	85.5	0.0	0.0	0.0
85.5	100.4	85.5	0.0	0.0	0.0
85.5	85.5	100.4	0.0	0.0	0.0
0.0	0.0	0.0	44.7	0.0	0.0
0.0	0.0	0.0	0.0	44.7	0.0
0.0	0.0	0.0	0.0	0.0	44.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.004	2.971	2.971	8.895	90.0	90.0	120.0
DFT	16.976	2.969	2.969	8.894	90.0	90.0	120.0

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

1	2	3	4	5	6
102.6	85.3	54.5	0.0	0.0	0.0
85.3	102.6	54.5	0.0	0.0	0.0
54.5	54.5	131.1	0.0	0.0	0.0
0.0	0.0	0.0	27.3	0.0	0.0
0.0	0.0	0.0	0.0	27.3	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.951	4.074	4.074	8.17	90.0	90.0	90.0
DFT	16.954	4.072	4.072	8.178	90.0	90.0	90.0

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

1	2	3	4	5	6
137.9	81.5	69.4	0.0	0.0	0.0
81.5	137.9	69.4	0.0	0.0	0.0
69.4	69.4	144.8	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.832	7.058	7.058	3.58	90.0	90.0	90.0
DFT	17.73	7.082	7.082	3.535	90.0	90.0	90.0

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

1	2	3	4	5	6
95.4	88.4	76.3	0.0	0.0	0.0
88.4	95.4	76.3	0.0	0.0	0.0
76.3	76.3	72.5	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	23.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.998	5.1	5.1	9.057	90.0	90.0	120.0
DFT	18.841	5.484	5.484	8.681	90.0	90.0	120.0

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

1	2	3	4	5	6
121.0	75.6	60.7	0.0	0.0	0.0
75.6	121.0	60.7	0.0	0.0	0.0
60.7	60.7	121.1	0.0	0.0	0.0
0.0	0.0	0.0	25.5	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	22.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.205	4.89	4.89	7.479	90.0	90.0	120.0
DFT	17.216	4.878	4.878	7.521	90.0	90.0	120.0

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

1	2	3	4	5	6
149.2	82.9	86.7	0.0	0.0	0.0
82.9	149.2	86.7	0.0	0.0	0.0
86.7	86.7	118.5	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	33.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.484	6.54	6.54	6.54	90.0	90.0	90.0
DFT	17.516	6.544	6.544	6.544	90.0	90.0	90.0

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

1	2	3	4	5	6
13.6	81.3	81.3	0.0	0.0	0.0
81.3	13.6	81.3	0.0	0.0	0.0
81.3	81.3	13.6	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.235	5.74	5.74	9.664	90.0	90.0	120.0
DFT	17.102	5.714	5.714	9.678	90.0	90.0	120.0

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

1	2	3	4	5	6
76.9	74.0	76.3	0.0	0.0	0.0
74.0	76.9	76.3	0.0	0.0	0.0
76.3	76.3	104.8	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	1.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.003	4.074	4.074	16.392	90.0	90.0	90.0
DFT	16.975	4.075	4.075	16.359	90.0	90.0	90.0

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

1	2	3	4	5	6
138.2	77.3	67.2	0.0	0.0	0.0
77.3	138.2	67.2	0.0	0.0	0.0
67.2	67.2	150.3	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.001	2.906	2.906	4.027	90.0	90.0	90.0
DFT	16.974	2.902	2.902	4.03	90.0	90.0	90.0

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

1	2	3	4	5	6
102.0	76.3	63.3	0.0	0.0	0.0
76.3	102.0	63.3	0.0	0.0	0.0
63.3	63.3	96.6	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	28.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.769	6.575	6.575	6.575	90.0	90.0	90.0
DFT	17.524	6.545	6.545	6.545	90.0	90.0	90.0

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

1	2	3	4	5	6
57.2	93.7	93.7	0.0	0.0	0.0
93.7	57.2	93.7	0.0	0.0	0.0
93.7	93.7	57.2	0.0	0.0	0.0
0.0	0.0	0.0	20.6	0.0	0.0
0.0	0.0	0.0	0.0	20.6	0.0
0.0	0.0	0.0	0.0	0.0	20.6