pair-50 (Mg-Y-2022-07-21)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Mg
0.1875	-0.074	icsd-150584-01-[Fe13Ge3]
0.25	-0.0952	icsd-188260-01-[Heusler-AlCu2Mn]
0.25	-0.0952	icsd-105191-10-[Al3Ti]
0.25	-0.0952	icsd-420250-10-[LiPd2Tl]
0.25	-0.0952	icsd-189695-10-[CuHg2Ti]
0.3333	-0.1045	icsd-246555-01-[Co2Nd]
0.5	-0.1147	icsd-42428-01-[Fe3Pt]
0.5	-0.1147	icsd-102712-01-[CoU]
0.5	-0.1147	icsd-108707-01-[HgMn]
0.5	-0.1147	icsd-633467-01-[FeSe(tP2)]
0.5	-0.1147	icsd-59508-01-[AuCu]
0.5	-0.1147	icsd-106325-01-[BiIn]
0.5	-0.1147	icsd-650527-01-[CsCl]
1.0	0.0	Y

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]	-3.86961	-3.87289
icsd-105521-10-[Al5W]	-3.70118	-3.68971
icsd-58745-01-[Fe6Ge6Mg]	-3.67629	-3.61477
icsd-167735-10-[Ru2B3]	-3.61511	-3.59812
icsd-107998-10-[MoNi4]	-3.60127	-3.60324
icsd-150584-10-[Fe13Ge3]	-3.59467	-3.59665
icsd-42773-10-[IrGe4]	-3.5445	-3.5602
icsd-104506-01-[Ni3Sn]	-3.50928	-3.50328
icsd-260285-01-[UCl3]	-3.50928	-3.50329
icsd-648748-10-[Pd4Se]	-3.50445	-3.51242
icsd-649037-01-[Ni3Ti]	-3.49962	-3.49533
icsd-69199-01-[U3Si]	-3.49104	-3.48296
icsd-609153-01-[AlPt3]	-3.49103	-3.48294
icsd-181127-10-[Auricupride-AuCu3]	-3.49102	-3.48293
icsd-99787-10-[Fe3Pt]	-3.49102	-3.48293
icsd-648572-01-[CuInPt2]	-3.49102	-3.48293
icsd-416747-01-[Al3Zr]	-3.48042	-3.47598
icsd-640726-10-[CuSmP2]	-3.48042	-3.47598
icsd-643301-01-[Au3Cd]	-3.48039	-3.47598
icsd-105191-01-[Al3Ti]	-3.46628	-3.47049
icsd-420250-01-[LiPd2Tl]	-3.46626	-3.47049
icsd-188260-10-[Heusler-AlCu2Mn]	-3.45232	-3.44462
icsd-189695-01-[CuHg2Ti]	-3.45232	-3.44462
icsd-652553-10-[AlCr2-MoSi2]	-3.3353	-3.33529
icsd-58607-10-[Au2Ti]	-3.33524	-3.33526
icsd-58471-01-[CuZr2]	-3.3352	-3.33525
icsd-155842-10-[Co5Fe11]	-3.32711	-3.32435
icsd-105948-01-[InNi2]	-3.28958	-3.29183
icsd-161133-10-[Fe2Si(HT)]	-3.28958	-3.29183
icsd-69557-10-[CdI2(hP9)]	-3.25331	-3.25876
icsd-635642-01-[Hg5Mn2]	-3.25182	-3.23558
icsd-635208-10-[CoGa3]	-3.25078	-3.2268
icsd-105726-01-[Pd5Ti3]	-3.23806	-3.23755
icsd-16504-01-[CrSi2]	-3.22024	-3.22274
icsd-611176-01-[Fe2P]	-3.2103	-3.23398
icsd-30446-01-[Fe2B]	-3.20007	-3.19929
icsd-629380-10-[Al3Os2]	-3.17995	-3.17945
icsd-409859-10-[La2Sb]	-3.12932	-3.13573
icsd-610464-10-[PbClF/Cu2Sb]	-3.1279	-3.1373
icsd-59586-01-[Pd5Th3]	-3.12358	-3.14122
icsd-103995-01-[Ga3Ti2]	-3.11383	-3.11169
icsd-639227-10-[Si2U3]	-3.07632	-3.06941
icsd-5258-01-[FeSi2]	-3.06204	-3.06334
icsd-629406-10-[Cu4Ti3]	-3.06115	-3.07164
icsd-639879-10-[In5In4]	-3.04895	-3.04886
icsd-659829-01-[Al2Li3]	-3.0208	-3.03782
icsd-639148-10-[NiHg4]	-3.00389	-3.00289
icsd-108762-10-[Hg4Pt]	-3.00389	-3.00289
icsd-424636-10-[MnGa4]	-3.00389	-3.00289
icsd-246555-10-[Co2Nd]	-2.98052	-2.97915
icsd-625334-01-[Laves(2H)-MgZn2]	-2.97392	-2.97537
icsd-239-10-[Cu3Se2]	-2.95104	-2.94788
icsd-59508-01-[AuCu]	-2.94816	-2.94559
icsd-108707-01-[HgMn]	-2.94816	-2.94559
icsd-633467-01-[FeSe(tP2)]	-2.94816	-2.94559
icsd-106325-01-[BiIn]	-2.94816	-2.94559
icsd-42428-01-[Fe3Pt]	-2.94813	-2.9456
icsd-650527-01-[CsCl]	-2.94812	-2.94558
icsd-102712-01-[CoU]	-2.94788	-2.94544
icsd-185626-10-[Al3Ni2]	-2.94541	-2.93491
icsd-106786-10-[Hg2Pt]	-2.9448	-2.95223
icsd-638227-10-[Fluorite-CaF2]	-2.88606	-2.8821
icsd-248490-10-[Pt2Si]	-2.88605	-2.8821
icsd-169457-10-[ZrH2]	-2.88599	-2.88204
icsd-655706-10-[Cu2Te(HT)]	-2.86191	-2.8611
icsd-16606-01-[Nb3Te4]	-2.85135	-2.82346
icsd-611457-01-[NbAs]	-2.82009	-2.82043
icsd-105636-01-[PbU]	-2.82009	-2.82043
icsd-626692-01-[Nickeline-NiAs]	-2.81356	-2.81755
icsd-168897-01-[LaI]	-2.81355	-2.81755
icsd-611618-01-[TiAs]	-2.8127	-2.81645
icsd-618702-01-[ScTe]	-2.81269	-2.81644
icsd-659806-01-[GeTe(subcell)]	-2.81119	-2.8156
icsd-639037-01-[HgIn]	-2.81119	-2.8156
icsd-52294-01-[GeTe(supercell)]	-2.81119	-2.8156
icsd-100654-01-[BiSe]	-2.80521	-2.80892
icsd-618295-01-[MoC1-x]	-2.79463	-2.78812
icsd-55492-01-[BaPt]	-2.76999	-2.76301
icsd-644708-01-[WC]	-2.76979	-2.76654
icsd-659856-01-[LiPt]	-2.76969	-2.76654
icsd-635060-01-[Fersilicite-FeSi]	-2.75909	-2.74385
icsd-639879-01-[In5In4]	-2.75045	-2.75988
icsd-240119-01-[AlLi]	-2.74925	-2.75154
icsd-103775-01-[NaTl]	-2.74925	-2.75153
icsd-629406-01-[Cu4Ti3]	-2.68846	-2.69971
icsd-16606-10-[Nb3Te4]	-2.68695	-2.67673
icsd-103995-10-[Ga3Ti2]	-2.64708	-2.64985
icsd-629380-01-[Al3Os2]	-2.64281	-2.64745
icsd-659829-10-[Al2Li3]	-2.5759	-2.58983
icsd-262070-01-[AlLi(hP8)]	-2.57038	-2.56927
icsd-105726-10-[Pd5Ti3]	-2.56979	-2.5637
icsd-161109-01-[CoSn]	-2.56813	-2.55811
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.55889	-2.56178
icsd-73839-10-[Ni3S2]	-2.53219	-2.53857
icsd-181788-01-[NaCl]	-2.49545	-2.49025
icsd-42472-01-[CoO]	-2.49545	-2.49023
icsd-59586-10-[Pd5Th3]	-2.49202	-2.48256
icsd-246555-01-[Co2Nd]	-2.48931	-2.48768
icsd-625334-10-[Laves(2H)-MgZn2]	-2.48598	-2.4866
icsd-58471-10-[CuZr2]	-2.4486	-2.45104
icsd-652553-01-[AlCr2-MoSi2]	-2.44856	-2.45109
icsd-58607-01-[Au2Ti]	-2.44813	-2.45136
icsd-105948-10-[InNi2]	-2.43546	-2.43688
icsd-161133-01-[Fe2Si(HT)]	-2.43546	-2.43688
icsd-639227-01-[Si2U3]	-2.39945	-2.3955
icsd-239-01-[Cu3Se2]	-2.39328	-2.39496
icsd-155842-01-[Co5Fe11]	-2.37813	-2.40441
icsd-409859-01-[La2Sb]	-2.37714	-2.37747
icsd-610464-01-[PbClF/Cu2Sb]	-2.37648	-2.37678
icsd-69557-01-[CdI2(hP9)]	-2.35426	-2.35298
icsd-185626-01-[Al3Ni2]	-2.35288	-2.35488
icsd-16504-10-[CrSi2]	-2.35176	-2.36128
icsd-611176-10-[Fe2P]	-2.31791	-2.32437
icsd-188260-01-[Heusler-AlCu2Mn]	-2.26074	-2.26095
icsd-189695-10-[CuHg2Ti]	-2.26074	-2.26095
icsd-420250-10-[LiPd2Tl]	-2.26074	-2.26097
icsd-105191-10-[Al3Ti]	-2.26074	-2.26097
icsd-104506-10-[Ni3Sn]	-2.25609	-2.25935
icsd-260285-10-[UCl3]	-2.25608	-2.25934
icsd-649037-10-[Ni3Ti]	-2.2478	-2.24319
icsd-181127-01-[Auricupride-AuCu3]	-2.24494	-2.24497
icsd-648572-10-[CuInPt2]	-2.24494	-2.24497
icsd-609153-10-[AlPt3]	-2.24494	-2.24496
icsd-99787-01-[Fe3Pt]	-2.24491	-2.24497
icsd-69199-10-[U3Si]	-2.24483	-2.24487
icsd-5258-10-[FeSi2]	-2.2442	-2.24554
icsd-643301-10-[Au3Cd]	-2.23907	-2.23986
icsd-416747-10-[Al3Zr]	-2.23906	-2.23986
icsd-640726-01-[CuSmP2]	-2.23843	-2.23996
icsd-73839-01-[Ni3S2]	-2.18855	-2.18784
icsd-635642-10-[Hg5Mn2]	-2.14494	-2.16531
icsd-30446-10-[Fe2B]	-2.10395	-2.10502
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.09001	-2.09011
icsd-150584-01-[Fe13Ge3]	-2.07107	-2.06495
icsd-107998-01-[MoNi4]	-2.05748	-2.05663
icsd-655706-01-[Cu2Te(HT)]	-2.05502	-2.05461
icsd-106786-01-[Hg2Pt]	-2.02804	-2.02711
icsd-167735-01-[Ru2B3]	-2.01569	-2.01742
icsd-42773-01-[IrGe4]	-1.98185	-1.96334
icsd-105521-01-[Al5W]	-1.94123	-1.94142
icsd-169457-01-[ZrH2]	-1.84764	-1.84755
icsd-248490-01-[Pt2Si]	-1.84757	-1.84752
icsd-638227-01-[Fluorite-CaF2]	-1.84736	-1.84752
icsd-648748-01-[Pd4Se]	-1.81384	-1.81183
icsd-97006-01-[InMg2]	-1.75697	-1.75481
icsd-635208-01-[CoGa3]	-1.74514	-1.74902
icsd-58745-10-[Fe6Ge6Mg]	-1.6963	-1.7004
icsd-424636-01-[MnGa4]	-1.37458	-1.37441
icsd-108762-01-[Hg4Pt]	-1.37458	-1.37441
icsd-639148-01-[NiHg4]	-1.37458	-1.37441

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.569	7.612	7.612	7.612	90.0	90.0	90.0
DFT	27.332	7.59	7.59	7.59	90.0	90.0	90.0

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

1	2	3	4	5	6
69.0	37.9	37.9	0.0	0.0	0.0
37.9	69.0	37.9	0.0	0.0	0.0
37.9	37.9	69.0	0.0	0.0	0.0
0.0	0.0	0.0	45.3	0.0	0.0
0.0	0.0	0.0	0.0	45.3	0.0
0.0	0.0	0.0	0.0	0.0	45.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.638	5.275	5.275	6.384	90.0	90.0	120.0
DFT	25.74	5.295	5.295	6.36	90.0	90.0	120.0

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

1	2	3	4	5	6
63.3	33.2	14.0	0.0	0.0	0.0
33.2	63.3	14.0	0.0	0.0	0.0
14.0	14.0	125.8	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	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.133	3.538	3.538	5.19	90.0	90.0	120.0
DFT	28.394	3.427	3.427	5.585	90.0	90.0	120.0

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

1	2	3	4	5	6
62.1	41.2	17.6	0.0	0.0	0.0
41.2	62.1	17.6	0.0	0.0	0.0
17.6	17.6	75.1	0.0	0.0	0.0
0.0	0.0	0.0	25.8	0.0	0.0
0.0	0.0	0.0	0.0	25.8	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.862	7.159	7.159	4.851	90.0	90.0	90.0
DFT	24.657	7.049	7.049	4.963	90.0	90.0	90.0

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

1	2	3	4	5	6
60.8	27.7	33.6	0.0	0.0	-19.8
27.7	60.8	33.6	0.0	0.0	19.8
33.6	33.6	59.8	0.0	0.0	0.0
0.0	0.0	0.0	28.4	0.0	0.0
0.0	0.0	0.0	0.0	28.4	0.0
-19.8	19.8	0.0	0.0	0.0	19.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.032	4.757	4.757	10.262	90.0	90.0	90.0
DFT	29.834	4.935	4.935	9.799	90.0	90.0	90.0

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

1	2	3	4	5	6
56.8	65.8	41.1	0.0	0.0	0.0
65.8	56.8	41.1	0.0	0.0	0.0
41.1	41.1	88.4	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	0.0
0.0	0.0	0.0	0.0	30.6	0.0
0.0	0.0	0.0	0.0	0.0	47.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.569	3.806	3.806	3.806	90.0	90.0	90.0
DFT	27.376	3.797	3.797	3.797	90.0	90.0	90.0

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

1	2	3	4	5	6
69.0	37.9	37.9	0.0	0.0	0.0
37.9	69.0	37.9	0.0	0.0	0.0
37.9	37.9	69.0	0.0	0.0	0.0
0.0	0.0	0.0	45.3	0.0	0.0
0.0	0.0	0.0	0.0	45.3	0.0
0.0	0.0	0.0	0.0	0.0	45.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.43	4.668	4.668	4.668	90.0	90.0	90.0
DFT	25.376	4.665	4.665	4.665	90.0	90.0	90.0

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

1	2	3	4	5	6
68.2	37.9	37.9	0.0	0.0	0.0
37.9	68.2	37.9	0.0	0.0	0.0
37.9	37.9	68.2	0.0	0.0	0.0
0.0	0.0	0.0	39.3	0.0	0.0
0.0	0.0	0.0	0.0	39.3	0.0
0.0	0.0	0.0	0.0	0.0	39.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.636	4.409	4.409	8.22	90.0	90.0	90.0
DFT	26.892	4.35	4.35	8.527	90.0	90.0	90.0

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

1	2	3	4	5	6
43.3	50.1	39.0	0.0	0.0	0.0
50.1	43.3	39.0	0.0	0.0	0.0
39.0	39.0	75.9	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	18.1	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	28.756	4.786	4.786	20.09	90.0	90.0	90.0
DFT	29.941	4.927	4.927	19.736	90.0	90.0	90.0

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

1	2	3	4	5	6
54.1	55.9	37.9	0.0	0.0	0.0
55.9	54.1	37.9	0.0	0.0	0.0
37.9	37.9	61.4	0.0	0.0	0.0
0.0	0.0	0.0	33.0	0.0	0.0
0.0	0.0	0.0	0.0	33.0	0.0
0.0	0.0	0.0	0.0	0.0	44.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.322	6.096	6.096	6.096	90.0	90.0	90.0
DFT	28.68	6.122	6.122	6.122	90.0	90.0	90.0

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

1	2	3	4	5	6
30.2	56.2	56.2	0.0	0.0	0.0
56.2	30.2	56.2	0.0	0.0	0.0
56.2	56.2	30.2	0.0	0.0	0.0
0.0	0.0	0.0	-39.3	0.0	0.0
0.0	0.0	0.0	0.0	-39.3	0.0
0.0	0.0	0.0	0.0	0.0	-39.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.426	10.988	7.327	3.406	90.0	90.0	90.0
DFT	28.753	8.863	8.863	3.66	90.0	90.0	90.0

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

1	2	3	4	5	6
61.2	25.9	22.1	0.0	0.0	0.0
25.9	58.3	18.3	0.0	0.0	0.0
22.1	18.3	68.2	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.726	6.641	6.641	5.179	90.0	90.0	120.0
DFT	25.037	6.682	6.682	5.181	90.0	90.0	120.0

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

1	2	3	4	5	6
78.9	42.8	16.1	0.0	0.0	0.0
42.8	78.9	16.1	0.0	0.0	0.0
16.1	16.1	75.4	0.0	0.0	0.0
0.0	0.0	0.0	26.4	0.0	0.0
0.0	0.0	0.0	0.0	26.4	0.0
0.0	0.0	0.0	0.0	0.0	18.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.7	3.451	16.619	9.322	90.0	90.0	90.0
DFT	29.795	3.465	16.528	9.365	90.0	90.0	90.0

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

1	2	3	4	5	6
84.2	29.1	37.2	0.0	0.0	0.0
29.1	87.2	34.2	0.0	0.0	0.0
37.2	34.2	75.4	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	14.9	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.961	4.564	4.564	8.342	90.0	90.0	90.0
DFT	31.106	4.802	4.802	8.094	90.0	90.0	90.0

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

1	2	3	4	5	6
56.9	73.1	26.6	0.0	0.0	0.0
73.1	56.9	26.6	0.0	0.0	0.0
26.6	26.6	85.6	0.0	0.0	0.0
0.0	0.0	0.0	-47.8	0.0	0.0
0.0	0.0	0.0	0.0	-47.8	0.0
0.0	0.0	0.0	0.0	0.0	44.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.497	6.983	6.983	5.588	90.0	90.0	120.0
DFT	29.973	7.042	7.042	5.583	90.0	90.0	120.0

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

1	2	3	4	5	6
32.9	31.4	25.8	0.0	0.0	0.0
31.4	32.9	25.8	0.0	0.0	0.0
25.8	25.8	117.2	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	0.0
0.0	0.0	0.0	0.0	21.2	0.0
0.0	0.0	0.0	0.0	0.0	0.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.818	6.896	6.896	11.196	90.0	90.0	120.0
DFT	29.968	7.007	7.007	11.277	90.0	90.0	120.0

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

1	2	3	4	5	6
52.4	36.7	19.1	0.0	0.0	0.0
36.7	52.4	19.1	0.0	0.0	0.0
19.1	19.1	101.4	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	16.8	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.515	9.139	9.139	3.299	90.0	90.0	120.0
DFT	26.374	9.251	9.251	3.202	90.0	90.0	120.0

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

1	2	3	4	5	6
73.3	50.6	27.0	0.0	0.0	0.0
50.6	73.3	27.0	0.0	0.0	0.0
27.0	27.0	80.3	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	-3.9	0.0
0.0	0.0	0.0	0.0	0.0	11.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.185	8.88	8.88	3.828	90.0	90.0	90.0
DFT	30.51	7.781	7.781	5.04	90.0	90.0	90.0

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

1	2	3	4	5	6
82.9	35.1	44.0	0.0	0.0	17.8
35.1	82.9	44.0	0.0	0.0	-17.8
44.0	44.0	68.4	0.0	0.0	0.0
0.0	0.0	0.0	39.1	0.0	0.0
0.0	0.0	0.0	0.0	39.1	0.0
17.8	-17.8	0.0	0.0	0.0	23.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.384	6.01	6.01	9.736	90.0	90.0	120.0
DFT	25.931	6.051	6.051	9.814	90.0	90.0	120.0

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

1	2	3	4	5	6
70.5	19.8	24.7	0.0	0.0	0.0
19.8	70.5	24.7	0.0	0.0	0.0
24.7	24.7	75.7	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	25.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.196	5.921	5.921	8.655	90.0	90.0	120.0
DFT	29.296	5.946	5.946	8.612	90.0	90.0	120.0

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

1	2	3	4	5	6
81.2	45.7	30.4	0.0	0.0	0.0
45.7	81.2	30.4	0.0	0.0	0.0
30.4	30.4	109.1	0.0	0.0	0.0
0.0	0.0	0.0	-28.1	0.0	0.0
0.0	0.0	0.0	0.0	-28.1	0.0
0.0	0.0	0.0	0.0	0.0	17.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.383	7.776	7.776	7.776	90.0	90.0	90.0
DFT	29.777	7.81	7.81	7.81	90.0	90.0	90.0

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

1	2	3	4	5	6
90.2	62.5	62.5	0.0	0.0	0.0
62.5	90.2	62.5	0.0	0.0	0.0
62.5	62.5	90.2	0.0	0.0	0.0
0.0	0.0	0.0	41.9	0.0	0.0
0.0	0.0	0.0	0.0	41.9	0.0
0.0	0.0	0.0	0.0	0.0	41.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.714	5.495	5.495	6.588	90.0	90.0	120.0
DFT	29.43	5.417	5.417	6.949	90.0	90.0	120.0

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

1	2	3	4	5	6
117.2	54.9	21.2	0.0	0.0	0.0
54.9	117.2	21.2	0.0	0.0	0.0
21.2	21.2	63.2	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	31.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.349	4.84	4.84	4.84	90.0	90.0	90.0
DFT	29.943	4.929	4.929	4.929	90.0	90.0	90.0

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

1	2	3	4	5	6
54.0	40.2	40.2	0.0	0.0	0.0
40.2	54.0	40.2	0.0	0.0	0.0
40.2	40.2	54.0	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
0.0	0.0	0.0	0.0	0.0	38.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.235	3.521	3.521	10.518	90.0	90.0	120.0
DFT	28.724	3.525	3.525	10.679	90.0	90.0	120.0

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

1	2	3	4	5	6
79.2	45.7	34.5	0.0	0.0	0.0
45.7	79.2	34.5	0.0	0.0	0.0
34.5	34.5	98.9	0.0	0.0	0.0
0.0	0.0	0.0	30.9	0.0	0.0
0.0	0.0	0.0	0.0	30.9	0.0
0.0	0.0	0.0	0.0	0.0	16.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.447	7.313	7.313	7.313	90.0	90.0	90.0
DFT	24.478	7.316	7.316	7.316	90.0	90.0	90.0

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

1	2	3	4	5	6
51.6	29.5	29.5	0.0	0.0	0.0
29.5	51.6	29.5	0.0	0.0	0.0
29.5	29.5	51.6	0.0	0.0	0.0
0.0	0.0	0.0	39.0	0.0	0.0
0.0	0.0	0.0	0.0	39.0	0.0
0.0	0.0	0.0	0.0	0.0	39.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.276	8.709	8.709	3.86	90.0	90.0	90.0
DFT	29.314	8.998	8.998	3.621	90.0	90.0	90.0

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

1	2	3	4	5	6
80.2	36.6	34.8	0.0	0.0	0.0
36.6	80.2	34.8	0.0	0.0	0.0
34.8	34.8	62.6	0.0	0.0	0.0
0.0	0.0	0.0	27.9	0.0	0.0
0.0	0.0	0.0	0.0	27.9	0.0
0.0	0.0	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.303	6.034	6.034	11.154	90.0	90.0	120.0
DFT	30.965	6.358	6.358	10.613	90.0	90.0	120.0

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

1	2	3	4	5	6
64.7	36.8	32.9	0.0	0.0	0.0
36.8	64.7	32.9	0.0	0.0	0.0
32.9	32.9	74.5	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	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.752	5.711	5.711	8.525	90.0	90.0	120.0
DFT	26.67	5.664	5.664	8.64	90.0	90.0	120.0

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

1	2	3	4	5	6
63.0	39.6	17.2	0.0	0.0	0.0
39.6	63.0	17.2	0.0	0.0	0.0
17.2	17.2	98.1	0.0	0.0	0.0
0.0	0.0	0.0	-34.2	0.0	0.0
0.0	0.0	0.0	0.0	-34.2	0.0
0.0	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.049	7.656	7.656	7.656	90.0	90.0	90.0
DFT	27.821	7.635	7.635	7.635	90.0	90.0	90.0

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

1	2	3	4	5	6
39.0	46.4	46.4	0.0	0.0	0.0
46.4	39.0	46.4	0.0	0.0	0.0
46.4	46.4	39.0	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.162	6.62	6.62	10.607	90.0	90.0	120.0
DFT	25.265	6.621	6.621	10.649	90.0	90.0	120.0

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

1	2	3	4	5	6
84.4	38.3	17.6	0.0	0.0	0.0
38.3	84.4	17.6	0.0	0.0	0.0
17.6	17.6	81.6	0.0	0.0	0.0
0.0	0.0	0.0	22.3	0.0	0.0
0.0	0.0	0.0	0.0	22.3	0.0
0.0	0.0	0.0	0.0	0.0	23.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.196	5.036	5.036	15.267	90.0	90.0	90.0
DFT	24.87	5.048	5.048	15.613	90.0	90.0	90.0

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

1	2	3	4	5	6
97.0	5.5	31.6	0.0	0.0	0.0
5.5	97.0	31.6	0.0	0.0	0.0
31.6	31.6	38.6	0.0	0.0	0.0
0.0	0.0	0.0	45.8	0.0	0.0
0.0	0.0	0.0	0.0	45.8	0.0
0.0	0.0	0.0	0.0	0.0	23.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.569	3.806	3.806	3.806	90.0	90.0	90.0
DFT	27.395	3.798	3.798	3.798	90.0	90.0	90.0

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

1	2	3	4	5	6
69.0	37.9	37.9	0.0	0.0	0.0
37.9	69.0	37.9	0.0	0.0	0.0
37.9	37.9	69.0	0.0	0.0	0.0
0.0	0.0	0.0	45.3	0.0	0.0
0.0	0.0	0.0	0.0	45.3	0.0
0.0	0.0	0.0	0.0	0.0	45.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.447	7.313	7.313	7.313	90.0	90.0	90.0
DFT	24.441	7.313	7.313	7.313	90.0	90.0	90.0

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

1	2	3	4	5	6
51.6	29.5	29.5	0.0	0.0	0.0
29.5	51.6	29.5	0.0	0.0	0.0
29.5	29.5	51.6	0.0	0.0	0.0
0.0	0.0	0.0	39.0	0.0	0.0
0.0	0.0	0.0	0.0	39.0	0.0
0.0	0.0	0.0	0.0	0.0	39.0