pair-51 (Ag-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	Ag
0.25	-0.0245	icsd-104506-10-[Ni3Sn]
0.25	-0.0245	icsd-260285-10-[UCl3]
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]	-3.05645	-3.05373
icsd-648748-10-[Pd4Se]	-2.99774	-3.00463
icsd-105521-10-[Al5W]	-2.9865	-2.98794
icsd-42773-10-[IrGe4]	-2.97884	-2.97536
icsd-107998-10-[MoNi4]	-2.97444	-2.97481
icsd-30446-01-[Fe2B]	-2.95722	-2.95877
icsd-167735-10-[Ru2B3]	-2.95609	-2.95732
icsd-58745-01-[Fe6Ge6Mg]	-2.95128	-2.9416
icsd-150584-10-[Fe13Ge3]	-2.94529	-2.95531
icsd-638227-10-[Fluorite-CaF2]	-2.93689	-2.93824
icsd-248490-10-[Pt2Si]	-2.93689	-2.93885
icsd-169457-10-[ZrH2]	-2.93685	-2.9388
icsd-643301-01-[Au3Cd]	-2.93582	-2.93588
icsd-640726-10-[CuSmP2]	-2.93564	-2.93587
icsd-416747-01-[Al3Zr]	-2.93563	-2.93588
icsd-69199-01-[U3Si]	-2.93356	-2.93354
icsd-609153-01-[AlPt3]	-2.93356	-2.93338
icsd-181127-10-[Auricupride-AuCu3]	-2.93355	-2.93345
icsd-99787-10-[Fe3Pt]	-2.93355	-2.93345
icsd-648572-01-[CuInPt2]	-2.93355	-2.93345
icsd-105191-01-[Al3Ti]	-2.93275	-2.93332
icsd-420250-01-[LiPd2Tl]	-2.93268	-2.93332
icsd-58471-01-[CuZr2]	-2.93226	-2.93282
icsd-652553-10-[AlCr2-MoSi2]	-2.93221	-2.93282
icsd-58607-10-[Au2Ti]	-2.93219	-2.93282
icsd-649037-01-[Ni3Ti]	-2.92645	-2.92748
icsd-635642-01-[Hg5Mn2]	-2.92535	-2.92814
icsd-104506-01-[Ni3Sn]	-2.92365	-2.92068
icsd-260285-01-[UCl3]	-2.92364	-2.92079
icsd-611176-01-[Fe2P]	-2.91446	-2.92929
icsd-69557-10-[CdI2(hP9)]	-2.91355	-2.91453
icsd-5258-01-[FeSi2]	-2.91245	-2.91253
icsd-105726-01-[Pd5Ti3]	-2.8997	-2.9004
icsd-155842-10-[Co5Fe11]	-2.89452	-2.90091
icsd-610464-10-[PbClF/Cu2Sb]	-2.89317	-2.88895
icsd-188260-10-[Heusler-AlCu2Mn]	-2.88753	-2.89636
icsd-189695-01-[CuHg2Ti]	-2.88752	-2.89636
icsd-239-10-[Cu3Se2]	-2.88087	-2.88129
icsd-629380-10-[Al3Os2]	-2.87983	-2.88008
icsd-409859-10-[La2Sb]	-2.87834	-2.87987
icsd-16504-01-[CrSi2]	-2.87473	-2.87782
icsd-655706-10-[Cu2Te(HT)]	-2.86881	-2.86815
icsd-59586-01-[Pd5Th3]	-2.86719	-2.86235
icsd-635208-10-[CoGa3]	-2.86568	-2.86382
icsd-105948-01-[InNi2]	-2.86389	-2.86203
icsd-161133-10-[Fe2Si(HT)]	-2.86389	-2.86203
icsd-629406-10-[Cu4Ti3]	-2.86083	-2.86694
icsd-108762-10-[Hg4Pt]	-2.86001	-2.85909
icsd-639148-10-[NiHg4]	-2.86001	-2.85909
icsd-424636-10-[MnGa4]	-2.86001	-2.85909
icsd-103995-01-[Ga3Ti2]	-2.852	-2.85486
icsd-185626-10-[Al3Ni2]	-2.8502	-2.85929
icsd-639227-10-[Si2U3]	-2.8475	-2.84707
icsd-106786-10-[Hg2Pt]	-2.8413	-2.83615
icsd-52294-01-[GeTe(supercell)]	-2.81799	-2.81977
icsd-659806-01-[GeTe(subcell)]	-2.81799	-2.81977
icsd-639037-01-[HgIn]	-2.81799	-2.81977
icsd-16606-01-[Nb3Te4]	-2.81404	-2.80857
icsd-55492-01-[BaPt]	-2.81085	-2.81028
icsd-639879-10-[In5In4]	-2.80519	-2.8082
icsd-42428-01-[Fe3Pt]	-2.79979	-2.7988
icsd-106325-01-[BiIn]	-2.79962	-2.79884
icsd-633467-01-[FeSe(tP2)]	-2.79914	-2.79872
icsd-59508-01-[AuCu]	-2.79914	-2.79872
icsd-108707-01-[HgMn]	-2.79913	-2.79872
icsd-102712-01-[CoU]	-2.7988	-2.78727
icsd-100654-01-[BiSe]	-2.79746	-2.79731
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.79581	-2.79546
icsd-618702-01-[ScTe]	-2.79483	-2.79524
icsd-611618-01-[TiAs]	-2.79483	-2.79524
icsd-611457-01-[NbAs]	-2.79076	-2.79179
icsd-105636-01-[PbU]	-2.79075	-2.79179
icsd-635060-01-[Fersilicite-FeSi]	-2.78641	-2.77902
icsd-650527-01-[CsCl]	-2.78624	-2.78346
icsd-659856-01-[LiPt]	-2.771	-2.77179
icsd-644708-01-[WC]	-2.771	-2.77179
icsd-168897-01-[LaI]	-2.76993	-2.76774
icsd-626692-01-[Nickeline-NiAs]	-2.76991	-2.76774
icsd-659829-01-[Al2Li3]	-2.7685	-2.77879
icsd-629406-01-[Cu4Ti3]	-2.76479	-2.77036
icsd-103995-10-[Ga3Ti2]	-2.76088	-2.75922
icsd-161109-01-[CoSn]	-2.75791	-2.76185
icsd-16606-10-[Nb3Te4]	-2.75667	-2.76504
icsd-639879-01-[In5In4]	-2.74681	-2.75011
icsd-618295-01-[MoC1-x]	-2.74195	-2.74451
icsd-610464-01-[PbClF/Cu2Sb]	-2.7395	-2.73836
icsd-629380-01-[Al3Os2]	-2.73937	-2.73676
icsd-185626-01-[Al3Ni2]	-2.73792	-2.73737
icsd-105726-10-[Pd5Ti3]	-2.73722	-2.73353
icsd-652553-01-[AlCr2-MoSi2]	-2.73567	-2.73656
icsd-58471-10-[CuZr2]	-2.73566	-2.73655
icsd-58607-01-[Au2Ti]	-2.73564	-2.73655
icsd-409859-01-[La2Sb]	-2.73268	-2.73305
icsd-16504-10-[CrSi2]	-2.7205	-2.72574
icsd-73839-10-[Ni3S2]	-2.7195	-2.72016
icsd-246555-01-[Co2Nd]	-2.71885	-2.71774
icsd-104506-10-[Ni3Sn]	-2.71588	-2.71624
icsd-260285-10-[UCl3]	-2.71584	-2.71644
icsd-103775-01-[NaTl]	-2.71229	-2.71084
icsd-240119-01-[AlLi]	-2.71229	-2.71072
icsd-625334-10-[Laves(2H)-MgZn2]	-2.71111	-2.711
icsd-155842-01-[Co5Fe11]	-2.70909	-2.71908
icsd-649037-10-[Ni3Ti]	-2.70507	-2.70479
icsd-611176-10-[Fe2P]	-2.7048	-2.70335
icsd-59586-10-[Pd5Th3]	-2.704	-2.70676
icsd-643301-10-[Au3Cd]	-2.70255	-2.69807
icsd-416747-10-[Al3Zr]	-2.70255	-2.69807
icsd-640726-01-[CuSmP2]	-2.70255	-2.69807
icsd-42472-01-[CoO]	-2.70206	-2.70138
icsd-181788-01-[NaCl]	-2.70206	-2.70109
icsd-625334-01-[Laves(2H)-MgZn2]	-2.70152	-2.70202
icsd-648572-10-[CuInPt2]	-2.69933	-2.69758
icsd-181127-01-[Auricupride-AuCu3]	-2.69932	-2.69758
icsd-609153-10-[AlPt3]	-2.69931	-2.6977
icsd-99787-01-[Fe3Pt]	-2.6993	-2.69756
icsd-69199-10-[U3Si]	-2.69928	-2.69772
icsd-105191-10-[Al3Ti]	-2.69928	-2.69944
icsd-420250-10-[LiPd2Tl]	-2.69928	-2.69944
icsd-105948-10-[InNi2]	-2.69023	-2.6899
icsd-161133-01-[Fe2Si(HT)]	-2.69023	-2.6899
icsd-239-01-[Cu3Se2]	-2.68936	-2.68939
icsd-659829-10-[Al2Li3]	-2.68849	-2.6927
icsd-189695-10-[CuHg2Ti]	-2.68571	-2.68582
icsd-188260-01-[Heusler-AlCu2Mn]	-2.68571	-2.68582
icsd-73839-01-[Ni3S2]	-2.67576	-2.6916
icsd-69557-01-[CdI2(hP9)]	-2.6738	-2.67447
icsd-107998-01-[MoNi4]	-2.67263	-2.67115
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.66385	-2.66276
icsd-30446-10-[Fe2B]	-2.65423	-2.65396
icsd-105521-01-[Al5W]	-2.65209	-2.65223
icsd-262070-01-[AlLi(hP8)]	-2.65203	-2.65171
icsd-639227-01-[Si2U3]	-2.65013	-2.64844
icsd-635642-10-[Hg5Mn2]	-2.64927	-2.60861
icsd-655706-01-[Cu2Te(HT)]	-2.6395	-2.64092
icsd-150584-01-[Fe13Ge3]	-2.63903	-2.64049
icsd-248490-01-[Pt2Si]	-2.62004	-2.61994
icsd-169457-01-[ZrH2]	-2.62004	-2.61991
icsd-638227-01-[Fluorite-CaF2]	-2.62003	-2.61956
icsd-42773-01-[IrGe4]	-2.60734	-2.60952
icsd-106786-01-[Hg2Pt]	-2.6006	-2.59905
icsd-246555-10-[Co2Nd]	-2.59685	-2.5969
icsd-167735-01-[Ru2B3]	-2.5914	-2.59129
icsd-97006-01-[InMg2]	-2.56825	-2.56855
icsd-648748-01-[Pd4Se]	-2.54857	-2.54866
icsd-5258-10-[FeSi2]	-2.5414	-2.54008
icsd-58745-10-[Fe6Ge6Mg]	-2.48563	-2.47444
icsd-635208-01-[CoGa3]	-2.47196	-2.46777
icsd-424636-01-[MnGa4]	-2.43272	-2.4326
icsd-108762-01-[Hg4Pt]	-2.43272	-2.4326
icsd-639148-01-[NiHg4]	-2.43272	-2.4326

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.543	7.118	7.118	7.118	90.0	90.0	90.0
DFT	22.612	7.126	7.126	7.126	90.0	90.0	90.0

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

1	2	3	4	5	6
65.6	44.1	44.1	0.0	0.0	0.0
44.1	65.6	44.1	0.0	0.0	0.0
44.1	44.1	65.6	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	0.6	0.0
0.0	0.0	0.0	0.0	0.0	0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.289	5.397	5.256	5.624	90.0	90.0	126.82
DFT	20.776	4.907	4.907	5.979	90.0	90.0	120.0

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

1	2	3	4	5	6
77.8	50.7	52.7	0.0	0.0	-13.8
50.7	67.0	50.1	0.0	0.0	13.6
52.7	50.1	111.8	0.0	0.0	2.2
0.0	0.0	0.0	24.5	3.7	0.0
0.0	0.0	0.0	3.7	20.2	0.0
-13.8	13.6	2.2	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.208	3.494	3.241	4.626	90.0	90.0	117.63
DFT	22.805	3.391	3.391	4.58	90.0	90.0	120.0

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

1	2	3	4	5	6
41.9	37.5	51.9	0.0	0.0	-1.7
37.5	45.9	51.6	0.0	0.0	-1.2
51.9	51.6	81.3	0.0	0.0	0.2
0.0	0.0	0.0	9.4	-2.9	0.0
0.0	0.0	0.0	-2.9	5.4	0.0
-1.7	-1.2	0.2	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.004	6.752	6.752	4.168	90.0	90.0	90.0
DFT	18.995	6.686	6.686	4.249	90.0	90.0	90.0

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

1	2	3	4	5	6
102.2	58.5	70.7	0.0	0.0	-7.3
58.5	102.2	70.7	0.0	0.0	7.3
70.7	70.7	86.2	0.0	0.0	0.0
0.0	0.0	0.0	35.9	0.0	0.0
0.0	0.0	0.0	0.0	35.9	0.0
-7.3	7.3	0.0	0.0	0.0	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.071	4.607	4.607	9.448	90.0	90.0	90.0
DFT	25.323	4.781	4.781	8.861	90.0	90.0	90.0

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

1	2	3	4	5	6
69.0	67.2	61.9	0.0	0.0	0.0
67.2	69.0	61.9	0.0	0.0	0.0
61.9	61.9	83.4	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.45	3.554	3.554	3.554	90.0	90.0	90.0
DFT	22.609	3.563	3.563	3.563	90.0	90.0	90.0

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

1	2	3	4	5	6
68.9	69.2	69.2	0.0	0.0	0.0
69.2	68.9	69.2	0.0	0.0	0.0
69.2	69.2	68.9	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.68	4.286	4.286	4.286	90.0	90.0	90.0
DFT	19.375	4.263	4.263	4.263	90.0	90.0	90.0

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

1	2	3	4	5	6
105.7	73.1	73.1	0.0	0.0	0.0
73.1	105.7	73.1	0.0	0.0	0.0
73.1	73.1	105.7	0.0	0.0	0.0
0.0	0.0	0.0	21.7	0.0	0.0
0.0	0.0	0.0	0.0	21.7	0.0
0.0	0.0	0.0	0.0	0.0	21.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.396	4.336	4.336	6.829	90.0	90.0	90.0
DFT	21.093	4.253	4.253	6.996	90.0	90.0	90.0

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

1	2	3	4	5	6
87.5	39.3	63.0	0.0	0.0	0.0
39.3	87.5	63.0	0.0	0.0	0.0
63.0	63.0	133.5	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.0	0.0	0.0	0.0	0.0	25.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.071	4.653	4.653	18.527	90.0	90.0	90.0
DFT	25.392	4.738	4.738	18.095	90.0	90.0	90.0

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

1	2	3	4	5	6
54.3	54.9	50.5	0.0	0.0	0.0
54.9	54.3	50.5	0.0	0.0	0.0
50.5	50.5	61.7	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	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.863	5.676	5.676	5.676	90.0	90.0	90.0
DFT	22.843	5.675	5.675	5.675	90.0	90.0	90.0

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

1	2	3	4	5	6
60.8	63.7	63.7	0.0	0.0	0.0
63.7	60.8	63.7	0.0	0.0	0.0
63.7	63.7	60.8	0.0	0.0	0.0
0.0	0.0	0.0	-84090.9	0.0	0.0
0.0	0.0	0.0	0.0	-84091.0	0.0
0.0	0.0	0.0	0.0	0.0	-84090.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.155	7.005	9.617	3.288	90.0	90.0	90.0
DFT	22.776	8.068	8.068	3.499	90.0	90.0	90.0

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

1	2	3	4	5	6
80.0	37.5	46.2	0.0	0.0	0.0
37.5	85.6	47.7	0.0	0.0	0.0
46.2	47.7	69.5	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	16.3	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.315	6.095	6.095	4.804	90.0	90.0	120.0
DFT	19.359	6.064	6.064	4.863	90.0	90.0	120.0

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

1	2	3	4	5	6
87.0	60.7	53.6	0.0	0.0	0.0
60.7	87.0	53.6	0.0	0.0	0.0
53.6	53.6	95.2	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.314	7.791	7.791	4.162	90.0	90.0	120.0
DFT	24.55	7.767	7.767	4.229	90.0	90.0	120.0

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

1	2	3	4	5	6
43.5	27.0	38.6	0.0	0.0	0.0
27.0	43.5	38.6	0.0	0.0	0.0
38.6	38.6	76.2	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	13.4	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.927	4.33	4.33	7.978	90.0	90.0	90.0
DFT	25.055	4.361	4.361	7.903	90.0	90.0	90.0

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

1	2	3	4	5	6
93.8	75.2	52.1	0.0	0.0	0.0
75.2	93.8	52.1	0.0	0.0	0.0
52.1	52.1	63.2	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	37.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.621	6.632	10.436	6.986	58.28	85.42	87.97
DFT	25.407	6.574	11.372	5.437	90.0	90.0	90.0

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

1	2	3	4	5	6
51.7	44.5	27.4	-3.0	1.9	1.3
44.5	52.9	37.2	-1.1	4.0	-3.2
27.4	37.2	51.5	1.8	0.7	-3.4
-3.0	-1.1	1.8	6.2	1.4	-0.1
1.9	4.0	0.7	1.4	8.2	-2.7
1.3	-3.2	-3.4	-0.1	-2.7	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.787	7.167	6.076	12.346	99.64	70.2	125.29
DFT	25.424	6.604	6.604	10.771	90.0	90.0	120.0

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

1	2	3	4	5	6
51.2	48.7	40.5	2.3	-0.8	1.9
48.7	57.2	38.3	0.8	-2.3	1.8
40.5	38.3	61.4	-3.7	1.8	-5.5
2.3	0.8	-3.7	3.3	-1.6	-2.0
-0.8	-2.3	1.8	-1.6	6.4	0.2
1.9	1.8	-5.5	-2.0	0.2	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.541	8.203	8.203	3.172	90.0	90.0	120.0
DFT	20.518	8.209	8.209	3.164	90.0	90.0	120.0

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

1	2	3	4	5	6
105.1	82.6	67.8	0.0	0.0	0.0
82.6	105.1	67.8	0.0	0.0	0.0
67.8	67.8	109.9	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	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.274	9.122	9.122	3.158	90.0	90.0	90.0
DFT	25.825	7.919	7.919	4.119	90.0	90.0	90.0

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

1	2	3	4	5	6
79.1	49.2	40.1	0.0	0.0	2.9
49.2	79.1	40.1	0.0	0.0	-2.9
40.1	40.1	75.6	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
2.9	-2.9	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.035	5.639	5.639	9.167	90.0	90.0	120.0
DFT	21.045	5.691	5.691	9.005	90.0	90.0	120.0

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

1	2	3	4	5	6
81.9	55.5	55.0	0.0	0.0	0.0
55.5	81.9	55.0	0.0	0.0	0.0
55.0	55.0	96.8	0.0	0.0	0.0
0.0	0.0	0.0	20.4	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.008	6.993	6.993	7.688	90.0	90.0	143.23
DFT	24.609	5.575	5.575	8.228	90.0	90.0	120.0

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

1	2	3	4	5	6
58.3	36.1	43.0	0.0	0.0	4.1
36.1	54.5	42.7	0.0	0.0	-5.5
43.0	42.7	63.3	0.0	0.0	-0.1
0.0	0.0	0.0	0.4	-0.8	0.0
0.0	0.0	0.0	-0.8	2.6	0.0
4.1	-5.5	-0.1	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.612	7.523	7.523	7.523	90.0	90.0	90.0
DFT	25.376	7.405	7.405	7.405	90.0	90.0	90.0

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

1	2	3	4	5	6
26.1	36.0	36.0	0.0	0.0	0.0
36.0	26.1	36.0	0.0	0.0	0.0
36.0	36.0	26.1	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.214	5.178	5.178	6.256	90.0	90.0	120.0
DFT	24.539	5.122	5.122	6.481	90.0	90.0	120.0

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

1	2	3	4	5	6
69.4	67.5	59.7	0.0	0.0	0.0
67.5	69.4	59.7	0.0	0.0	0.0
59.7	59.7	86.1	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	0.0
0.0	0.0	0.0	0.0	0.0	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.251	4.657	4.657	4.657	90.0	90.0	90.0
DFT	25.393	4.666	4.666	4.666	90.0	90.0	90.0

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

1	2	3	4	5	6
50.0	46.7	46.7	0.0	0.0	0.0
46.7	50.0	46.7	0.0	0.0	0.0
46.7	46.7	50.0	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	9.0	0.0
0.0	0.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.761	3.366	3.366	9.832	90.0	90.0	125.18
DFT	22.704	3.38	3.38	9.179	90.0	90.0	120.0

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

1	2	3	4	5	6
70.8	61.6	47.8	0.0	0.0	2.6
61.6	93.9	57.2	0.0	0.0	13.8
47.8	57.2	77.2	0.0	0.0	6.6
0.0	0.0	0.0	7.5	2.7	0.0
0.0	0.0	0.0	2.7	3.7	0.0
2.6	13.8	6.6	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.582	4.284	4.284	8.536	90.0	90.0	90.0
DFT	19.4	4.278	4.278	8.479	90.0	90.0	90.0

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

1	2	3	4	5	6
91.2	57.3	63.1	0.0	0.0	0.0
57.3	91.2	63.1	0.0	0.0	0.0
63.1	63.1	94.8	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.922	7.626	7.626	4.114	90.0	90.0	90.0
DFT	24.038	7.663	7.663	4.093	90.0	90.0	90.0

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

1	2	3	4	5	6
47.0	58.3	46.4	0.0	0.0	0.0
58.3	47.0	46.4	0.0	0.0	0.0
46.4	46.4	62.4	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	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.91	9.01	6.143	7.21	90.0	90.0	115.92
DFT	27.164	6.851	6.851	8.018	90.0	90.0	120.0

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

1	2	3	4	5	6
43.8	25.4	36.6	0.0	0.0	-7.1
25.4	49.8	19.9	0.0	0.0	-10.5
36.6	19.9	69.2	0.0	0.0	-4.1
0.0	0.0	0.0	10.1	-3.6	0.0
0.0	0.0	0.0	-3.6	10.6	0.0
-7.1	-10.5	-4.1	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.721	5.219	5.219	7.907	90.0	90.0	120.0
DFT	20.468	5.21	5.21	7.835	90.0	90.0	120.0

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

1	2	3	4	5	6
92.8	58.4	54.6	0.0	0.0	0.0
58.4	92.8	54.6	0.0	0.0	0.0
54.6	54.6	83.8	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	0.0
0.0	0.0	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.126	7.179	7.179	7.179	90.0	90.0	90.0
DFT	22.884	7.154	7.154	7.154	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	44.7	44.7	0.0	0.0	0.0
44.7	30.1	44.7	0.0	0.0	0.0
44.7	44.7	30.1	0.0	0.0	0.0
0.0	0.0	0.0	-1.9	0.0	0.0
0.0	0.0	0.0	0.0	-1.9	0.0
0.0	0.0	0.0	0.0	0.0	-1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.533	6.06	6.06	9.828	90.0	90.0	120.0
DFT	19.36	6.045	6.045	9.788	90.0	90.0	120.0

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

1	2	3	4	5	6
99.2	65.1	52.7	0.0	0.0	0.0
65.1	99.2	52.7	0.0	0.0	0.0
52.7	52.7	80.6	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
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.616	4.305	4.305	16.933	90.0	90.0	90.0
DFT	19.405	4.264	4.264	17.074	90.0	90.0	90.0

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

1	2	3	4	5	6
95.5	61.2	70.8	0.0	0.0	0.0
61.2	95.5	70.8	0.0	0.0	0.0
70.8	70.8	109.4	0.0	0.0	0.0
0.0	0.0	0.0	25.2	0.0	0.0
0.0	0.0	0.0	0.0	25.2	0.0
0.0	0.0	0.0	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.512	3.271	3.271	4.207	90.0	90.0	90.0
DFT	22.333	3.237	3.237	4.264	90.0	90.0	90.0

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

1	2	3	4	5	6
80.2	61.6	50.2	0.0	0.0	0.0
61.6	80.2	50.2	0.0	0.0	0.0
50.2	50.2	71.4	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.077	6.849	6.849	6.849	90.0	90.0	90.0
DFT	19.527	6.786	6.786	6.786	90.0	90.0	90.0

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

1	2	3	4	5	6
37.3	38.9	38.9	0.0	0.0	0.0
38.9	37.3	38.9	0.0	0.0	0.0
38.9	38.9	37.3	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