gtinv-441 (Al-Nb-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
0.25	-0.4322	icsd-105191-10-[Al3Ti]
0.25	-0.4322	icsd-420250-10-[LiPd2Tl]
0.6	-0.2841	icsd-639227-10-[Si2U3]
1.0	0.0	Nb

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]	-6.44754	-6.45089
icsd-150584-10-[Fe13Ge3]	-6.33927	-6.3494
icsd-58745-01-[Fe6Ge6Mg]	-6.29112	-6.28445
icsd-107998-10-[MoNi4]	-6.28769	-6.28514
icsd-105521-10-[Al5W]	-6.26563	-6.26565
icsd-69199-01-[U3Si]	-6.16759	-6.16675
icsd-648572-01-[CuInPt2]	-6.16754	-6.16662
icsd-99787-10-[Fe3Pt]	-6.16754	-6.16663
icsd-181127-10-[Auricupride-AuCu3]	-6.16754	-6.16662
icsd-609153-01-[AlPt3]	-6.16754	-6.16665
icsd-643301-01-[Au3Cd]	-6.15192	-6.15889
icsd-416747-01-[Al3Zr]	-6.15177	-6.15889
icsd-640726-10-[CuSmP2]	-6.15177	-6.15889
icsd-649037-01-[Ni3Ti]	-6.14813	-6.14655
icsd-188260-10-[Heusler-AlCu2Mn]	-6.13384	-6.13708
icsd-189695-01-[CuHg2Ti]	-6.13383	-6.13708
icsd-104506-01-[Ni3Sn]	-6.12882	-6.12097
icsd-260285-01-[UCl3]	-6.12882	-6.12098
icsd-167735-10-[Ru2B3]	-6.12486	-6.12573
icsd-420250-01-[LiPd2Tl]	-6.11837	-6.11848
icsd-105191-01-[Al3Ti]	-6.11837	-6.11848
icsd-42773-10-[IrGe4]	-6.06836	-6.0942
icsd-648748-10-[Pd4Se]	-6.00327	-6.00407
icsd-155842-10-[Co5Fe11]	-5.99711	-5.99374
icsd-161133-10-[Fe2Si(HT)]	-5.95919	-5.95898
icsd-105948-01-[InNi2]	-5.95919	-5.95898
icsd-30446-01-[Fe2B]	-5.9396	-5.94017
icsd-16504-01-[CrSi2]	-5.92007	-5.92227
icsd-652553-10-[AlCr2-MoSi2]	-5.91105	-5.91093
icsd-58471-01-[CuZr2]	-5.91104	-5.91093
icsd-58607-10-[Au2Ti]	-5.91104	-5.91092
icsd-409859-10-[La2Sb]	-5.90126	-5.89859
icsd-610464-10-[PbClF/Cu2Sb]	-5.90055	-5.89989
icsd-635642-01-[Hg5Mn2]	-5.88622	-5.88141
icsd-639227-10-[Si2U3]	-5.81376	-5.81304
icsd-105726-01-[Pd5Ti3]	-5.80425	-5.80453
icsd-103995-01-[Ga3Ti2]	-5.75707	-5.75786
icsd-629380-10-[Al3Os2]	-5.74132	-5.74177
icsd-611176-01-[Fe2P]	-5.73341	-5.72939
icsd-69557-10-[CdI2(hP9)]	-5.72725	-5.72786
icsd-635208-10-[CoGa3]	-5.70594	-5.70626
icsd-59586-01-[Pd5Th3]	-5.66136	-5.65947
icsd-659829-01-[Al2Li3]	-5.64446	-5.6487
icsd-5258-01-[FeSi2]	-5.61969	-5.61916
icsd-16606-01-[Nb3Te4]	-5.60521	-5.58996
icsd-629406-10-[Cu4Ti3]	-5.54736	-5.54755
icsd-639879-10-[In5In4]	-5.53648	-5.54019
icsd-625334-01-[Laves(2H)-MgZn2]	-5.49984	-5.50071
icsd-655706-10-[Cu2Te(HT)]	-5.49717	-5.49651
icsd-246555-10-[Co2Nd]	-5.48615	-5.48486
icsd-106325-01-[BiIn]	-5.47025	-5.46961
icsd-59508-01-[AuCu]	-5.47023	-5.46968
icsd-108707-01-[HgMn]	-5.47023	-5.46968
icsd-633467-01-[FeSe(tP2)]	-5.47023	-5.46968
icsd-42428-01-[Fe3Pt]	-5.47023	-5.47006
icsd-105636-01-[PbU]	-5.43278	-5.43413
icsd-611457-01-[NbAs]	-5.43275	-5.43415
icsd-239-10-[Cu3Se2]	-5.40551	-5.40551
icsd-55492-01-[BaPt]	-5.37126	-5.37126
icsd-644708-01-[WC]	-5.36677	-5.36709
icsd-659856-01-[LiPt]	-5.36677	-5.36709
icsd-102712-01-[CoU]	-5.32628	-5.34128
icsd-248490-10-[Pt2Si]	-5.3109	-5.31185
icsd-638227-10-[Fluorite-CaF2]	-5.31089	-5.31197
icsd-169457-10-[ZrH2]	-5.31087	-5.31182
icsd-618295-01-[MoC1-x]	-5.30412	-5.30319
icsd-168897-01-[LaI]	-5.29117	-5.29198
icsd-106786-10-[Hg2Pt]	-5.28671	-5.28571
icsd-611618-01-[TiAs]	-5.28521	-5.28639
icsd-618702-01-[ScTe]	-5.28517	-5.2864
icsd-185626-10-[Al3Ni2]	-5.27875	-5.27992
icsd-659806-01-[GeTe(subcell)]	-5.2778	-5.27875
icsd-639037-01-[HgIn]	-5.2778	-5.27875
icsd-52294-01-[GeTe(supercell)]	-5.2778	-5.27875
icsd-639148-10-[NiHg4]	-5.26882	-5.26836
icsd-108762-10-[Hg4Pt]	-5.26882	-5.26836
icsd-424636-10-[MnGa4]	-5.26882	-5.26836
icsd-240119-01-[AlLi]	-5.25596	-5.25637
icsd-103775-01-[NaTl]	-5.25596	-5.25637
icsd-100654-01-[BiSe]	-5.25116	-5.25158
icsd-635060-01-[Fersilicite-FeSi]	-5.24457	-5.2457
icsd-650527-01-[CsCl]	-5.21819	-5.21438
icsd-103995-10-[Ga3Ti2]	-5.15976	-5.15971
icsd-16606-10-[Nb3Te4]	-5.15378	-5.18503
icsd-639879-01-[In5In4]	-5.09552	-5.09522
icsd-629406-01-[Cu4Ti3]	-5.03345	-5.0336
icsd-629380-01-[Al3Os2]	-5.01839	-5.0185
icsd-161109-01-[CoSn]	-5.01042	-5.00836
icsd-59586-10-[Pd5Th3]	-4.98028	-4.98326
icsd-659829-10-[Al2Li3]	-4.95007	-4.95067
icsd-42472-01-[CoO]	-4.94649	-4.94602
icsd-181788-01-[NaCl]	-4.94635	-4.94607
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-4.94594	-4.94696
icsd-262070-01-[AlLi(hP8)]	-4.89774	-4.89544
icsd-105726-10-[Pd5Ti3]	-4.88658	-4.88629
icsd-625334-10-[Laves(2H)-MgZn2]	-4.88638	-4.88606
icsd-73839-10-[Ni3S2]	-4.88021	-4.87729
icsd-246555-01-[Co2Nd]	-4.86605	-4.86602
icsd-639227-01-[Si2U3]	-4.85908	-4.85965
icsd-185626-01-[Al3Ni2]	-4.79409	-4.79358
icsd-5258-10-[FeSi2]	-4.79322	-4.79316
icsd-610464-01-[PbClF/Cu2Sb]	-4.78865	-4.78636
icsd-420250-10-[LiPd2Tl]	-4.73526	-4.73409
icsd-105191-10-[Al3Ti]	-4.73526	-4.73409
icsd-16504-10-[CrSi2]	-4.72875	-4.72818
icsd-58471-10-[CuZr2]	-4.72668	-4.72604
icsd-652553-01-[AlCr2-MoSi2]	-4.72665	-4.72605
icsd-58607-01-[Au2Ti]	-4.72665	-4.72603
icsd-409859-01-[La2Sb]	-4.72491	-4.72484
icsd-161133-01-[Fe2Si(HT)]	-4.68437	-4.68593
icsd-105948-10-[InNi2]	-4.68437	-4.68593
icsd-239-01-[Cu3Se2]	-4.68414	-4.68457
icsd-635642-10-[Hg5Mn2]	-4.67865	-4.6813
icsd-69557-01-[CdI2(hP9)]	-4.66901	-4.66938
icsd-643301-10-[Au3Cd]	-4.65337	-4.65327
icsd-640726-01-[CuSmP2]	-4.65335	-4.65328
icsd-416747-10-[Al3Zr]	-4.65334	-4.65328
icsd-155842-01-[Co5Fe11]	-4.61648	-4.61471
icsd-106786-01-[Hg2Pt]	-4.57606	-4.57537
icsd-30446-10-[Fe2B]	-4.57586	-4.57546
icsd-648572-10-[CuInPt2]	-4.5677	-4.56833
icsd-609153-10-[AlPt3]	-4.5677	-4.56836
icsd-181127-01-[Auricupride-AuCu3]	-4.5677	-4.56833
icsd-99787-01-[Fe3Pt]	-4.56769	-4.56829
icsd-69199-10-[U3Si]	-4.56768	-4.56833
icsd-104506-10-[Ni3Sn]	-4.54499	-4.54539
icsd-260285-10-[UCl3]	-4.54498	-4.54537
icsd-649037-10-[Ni3Ti]	-4.5433	-4.54246
icsd-611176-10-[Fe2P]	-4.5417	-4.54158
icsd-107998-01-[MoNi4]	-4.36168	-4.36092
icsd-42773-01-[IrGe4]	-4.26679	-4.27589
icsd-73839-01-[Ni3S2]	-4.24808	-4.24836
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-4.23237	-4.23174
icsd-105521-01-[Al5W]	-4.22463	-4.22454
icsd-655706-01-[Cu2Te(HT)]	-4.21351	-4.21394
icsd-638227-01-[Fluorite-CaF2]	-4.1571	-4.15664
icsd-169457-01-[ZrH2]	-4.1571	-4.15684
icsd-248490-01-[Pt2Si]	-4.15709	-4.15681
icsd-167735-01-[Ru2B3]	-4.15702	-4.15696
icsd-189695-10-[CuHg2Ti]	-4.1564	-4.15168
icsd-188260-01-[Heusler-AlCu2Mn]	-4.1564	-4.15168
icsd-635208-01-[CoGa3]	-4.1344	-4.12467
icsd-150584-01-[Fe13Ge3]	-3.99567	-3.99436
icsd-648748-01-[Pd4Se]	-3.97826	-3.97686
icsd-639148-01-[NiHg4]	-3.92695	-3.92379
icsd-108762-01-[Hg4Pt]	-3.92695	-3.92379
icsd-424636-01-[MnGa4]	-3.92695	-3.92379
icsd-97006-01-[InMg2]	-3.81347	-3.81171
icsd-58745-10-[Fe6Ge6Mg]	-3.57373	-3.57256

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.395	6.529	6.529	6.529	90.0	90.0	90.0
DFT	17.073	6.488	6.488	6.488	90.0	90.0	90.0

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

1	2	3	4	5	6
119.2	116.6	116.6	0.0	0.0	0.0
116.6	119.2	116.6	0.0	0.0	0.0
116.6	116.6	119.2	0.0	0.0	0.0
0.0	0.0	0.0	59.9	0.0	0.0
0.0	0.0	0.0	0.0	59.9	0.0
0.0	0.0	0.0	0.0	0.0	59.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.22	4.897	4.088	5.35	90.0	90.0	114.67
DFT	16.353	4.623	4.623	5.301	90.0	90.0	120.0

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

1	2	3	4	5	6
263.8	130.9	80.2	0.0	0.0	-2.0
130.9	232.0	78.7	0.0	0.0	20.5
80.2	78.7	319.1	0.0	0.0	0.8
0.0	0.0	0.0	84.6	-20.6	0.0
0.0	0.0	0.0	-20.6	49.1	0.0
-2.0	20.5	0.8	0.0	0.0	55.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.464	2.946	2.946	4.646	90.0	90.0	120.0
DFT	17.41	2.945	2.945	4.637	90.0	90.0	120.0

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

1	2	3	4	5	6
184.8	179.7	37.4	0.0	0.0	0.0
179.7	184.8	37.4	0.0	0.0	0.0
37.4	37.4	386.0	0.0	0.0	0.0
0.0	0.0	0.0	71.2	0.0	0.0
0.0	0.0	0.0	0.0	71.2	0.0
0.0	0.0	0.0	0.0	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.404	6.654	6.654	3.705	90.0	90.0	90.0
DFT	16.355	6.601	6.601	3.753	90.0	90.0	90.0

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

1	2	3	4	5	6
137.2	81.3	86.2	0.0	0.0	11.4
81.3	137.2	86.2	0.0	0.0	-11.4
86.2	86.2	184.5	0.0	0.0	0.0
0.0	0.0	0.0	75.6	0.0	0.0
0.0	0.0	0.0	0.0	75.6	0.0
11.4	-11.4	0.0	0.0	0.0	57.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.81	4.026	4.026	8.79	90.0	90.0	90.0
DFT	17.822	3.946	3.946	9.158	90.0	90.0	90.0

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

1	2	3	4	5	6
70.1	157.8	115.5	0.0	0.0	0.0
157.8	70.1	115.5	0.0	0.0	0.0
115.5	115.5	201.3	0.0	0.0	0.0
0.0	0.0	0.0	32.3	0.0	0.0
0.0	0.0	0.0	0.0	32.3	0.0
0.0	0.0	0.0	0.0	0.0	46.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.942	3.298	3.298	3.298	90.0	90.0	90.0
DFT	16.88	3.232	3.232	3.232	90.0	90.0	90.0

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

1	2	3	4	5	6
-95.5	132.9	132.9	0.0	0.0	0.0
132.9	-95.5	132.9	0.0	0.0	0.0
132.9	132.9	-95.5	0.0	0.0	0.0
0.0	0.0	0.0	52.7	0.0	0.0
0.0	0.0	0.0	0.0	52.7	0.0
0.0	0.0	0.0	0.0	0.0	52.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.042	4.004	4.004	4.004	90.0	90.0	90.0
DFT	15.958	3.996	3.996	3.996	90.0	90.0	90.0

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

1	2	3	4	5	6
151.6	128.5	128.5	0.0	0.0	0.0
128.5	151.6	128.5	0.0	0.0	0.0
128.5	128.5	151.6	0.0	0.0	0.0
0.0	0.0	0.0	97.8	0.0	0.0
0.0	0.0	0.0	0.0	97.8	0.0
0.0	0.0	0.0	0.0	0.0	97.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.752	3.818	3.818	6.895	90.0	90.0	90.0
DFT	16.704	3.812	3.812	6.898	90.0	90.0	90.0

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

1	2	3	4	5	6
281.1	137.4	60.5	0.0	0.0	0.0
137.4	281.1	60.5	0.0	0.0	0.0
60.5	60.5	246.2	0.0	0.0	0.0
0.0	0.0	0.0	45.0	0.0	0.0
0.0	0.0	0.0	0.0	45.0	0.0
0.0	0.0	0.0	0.0	0.0	125.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.691	4.018	4.018	17.531	90.0	90.0	90.0
DFT	17.746	3.951	3.951	18.192	90.0	90.0	90.0

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

1	2	3	4	5	6
132.6	175.0	115.8	0.0	0.0	0.0
175.0	104.1	102.9	0.0	0.0	0.0
115.8	102.9	180.3	0.0	0.0	0.0
0.0	0.0	0.0	37.1	0.0	0.0
0.0	0.0	0.0	0.0	37.1	0.0
0.0	0.0	0.0	0.0	0.0	45.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.609	5.203	5.203	5.203	90.0	90.0	90.0
DFT	17.475	5.19	5.19	5.19	90.0	90.0	90.0

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

1	2	3	4	5	6
-95.6	244.1	244.1	0.0	0.0	0.0
244.1	-95.6	244.1	0.0	0.0	0.0
244.1	244.1	-95.6	0.0	0.0	0.0
0.0	0.0	0.0	-568.9	0.0	0.0
0.0	0.0	0.0	0.0	-568.9	0.0
0.0	0.0	0.0	0.0	0.0	-568.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.062	6.896	6.896	3.798	90.0	90.0	90.0
DFT	18.196	6.878	6.878	3.846	90.0	90.0	90.0

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

1	2	3	4	5	6
218.2	112.7	100.3	0.0	0.0	0.0
112.7	218.2	100.3	0.0	0.0	0.0
100.3	100.3	126.0	0.0	0.0	0.0
0.0	0.0	0.0	70.2	0.0	0.0
0.0	0.0	0.0	0.0	70.2	0.0
0.0	0.0	0.0	0.0	0.0	62.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.041	5.587	5.587	4.747	90.0	90.0	120.0
DFT	16.098	5.613	5.613	4.719	90.0	90.0	120.0

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

1	2	3	4	5	6
157.6	119.3	42.4	0.0	0.0	0.0
119.3	157.6	42.4	0.0	0.0	0.0
42.4	42.4	205.0	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	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.697	3.767	3.767	7.484	90.0	90.0	90.0
DFT	17.798	3.769	3.769	7.516	90.0	90.0	90.0

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

1	2	3	4	5	6
245.6	216.1	84.7	0.0	0.0	0.0
216.1	245.6	84.7	0.0	0.0	0.0
84.7	84.7	324.2	0.0	0.0	0.0
0.0	0.0	0.0	81.1	0.0	0.0
0.0	0.0	0.0	0.0	81.1	0.0
0.0	0.0	0.0	0.0	0.0	153.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.667	5.701	6.296	4.723	90.0	90.0	123.52
DFT	17.79	5.839	5.839	4.82	90.0	90.0	120.0

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

1	2	3	4	5	6
238.4	135.9	135.4	0.0	0.0	27.7
135.9	193.2	143.3	0.0	0.0	24.0
135.4	143.3	277.8	0.0	0.0	-9.8
0.0	0.0	0.0	23.6	-17.9	0.0
0.0	0.0	0.0	-17.9	8.4	0.0
27.7	24.0	-9.8	0.0	0.0	43.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.821	5.731	5.731	9.424	90.0	90.0	112.89
DFT	17.753	5.833	5.833	9.639	90.0	90.0	120.0

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

1	2	3	4	5	6
205.3	126.1	106.5	0.0	0.0	-12.1
126.1	190.4	118.3	0.0	0.0	-5.6
106.5	118.3	211.6	0.0	0.0	14.0
0.0	0.0	0.0	30.4	18.3	0.0
0.0	0.0	0.0	18.3	15.0	0.0
-12.1	-5.6	14.0	0.0	0.0	42.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.628	7.233	9.084	2.927	90.0	90.0	128.9
DFT	17.22	8.054	8.054	2.759	90.0	90.0	120.0

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

1	2	3	4	5	6
181.7	86.1	83.4	0.0	0.0	-11.3
86.1	193.1	89.5	0.0	0.0	-15.0
83.4	89.5	162.1	0.0	0.0	-14.1
0.0	0.0	0.0	41.6	-8.9	0.0
0.0	0.0	0.0	-8.9	37.7	0.0
-11.3	-15.0	-14.1	0.0	0.0	59.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.994	7.385	7.385	3.3	90.0	90.0	90.0
DFT	17.952	7.23	7.23	3.434	90.0	90.0	90.0

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

1	2	3	4	5	6
149.4	101.7	105.2	0.0	0.0	11.7
101.7	149.4	105.2	0.0	0.0	-11.7
105.2	105.2	122.2	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
11.7	-11.7	0.0	0.0	0.0	-7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.978	5.143	5.143	8.371	90.0	90.0	120.0
DFT	15.932	5.138	5.138	8.364	90.0	90.0	120.0

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

1	2	3	4	5	6
256.6	70.6	72.1	0.0	0.0	0.0
70.6	256.6	72.1	0.0	0.0	0.0
72.1	72.1	227.2	0.0	0.0	0.0
0.0	0.0	0.0	76.6	0.0	0.0
0.0	0.0	0.0	0.0	76.6	0.0
0.0	0.0	0.0	0.0	0.0	93.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.642	5.008	5.008	7.31	90.0	90.0	120.0
DFT	17.657	4.997	4.997	7.348	90.0	90.0	120.0

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

1	2	3	4	5	6
302.3	158.9	140.4	0.0	0.0	0.0
158.9	302.3	140.4	0.0	0.0	0.0
140.4	140.4	369.4	0.0	0.0	0.0
0.0	0.0	0.0	34.3	0.0	0.0
0.0	0.0	0.0	0.0	34.3	0.0
0.0	0.0	0.0	0.0	0.0	71.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.907	6.593	6.593	6.593	90.0	90.0	90.0
DFT	17.699	6.567	6.567	6.567	90.0	90.0	90.0

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

1	2	3	4	5	6
95.1	121.4	121.4	0.0	0.0	0.0
121.4	95.1	121.4	0.0	0.0	0.0
121.4	121.4	95.1	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	31.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.301	4.664	4.664	5.51	90.0	90.0	120.0
DFT	17.378	4.684	4.684	5.488	90.0	90.0	120.0

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

1	2	3	4	5	6
266.6	121.0	90.2	0.0	0.0	0.0
121.0	266.6	90.2	0.0	0.0	0.0
90.2	90.2	346.3	0.0	0.0	0.0
0.0	0.0	0.0	46.7	0.0	0.0
0.0	0.0	0.0	0.0	46.7	0.0
0.0	0.0	0.0	0.0	0.0	72.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.729	4.139	4.139	4.139	90.0	90.0	90.0
DFT	17.654	4.133	4.133	4.133	90.0	90.0	90.0

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

1	2	3	4	5	6
59.4	144.6	144.6	0.0	0.0	0.0
144.6	59.4	144.6	0.0	0.0	0.0
144.6	144.6	59.4	0.0	0.0	0.0
0.0	0.0	0.0	43.1	0.0	0.0
0.0	0.0	0.0	0.0	43.1	0.0
0.0	0.0	0.0	0.0	0.0	43.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.936	3.842	3.842	8.638	90.0	90.0	90.0
DFT	16.003	3.851	3.851	8.633	90.0	90.0	90.0

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

1	2	3	4	5	6
312.6	133.8	76.2	0.0	0.0	0.0
133.8	312.6	76.2	0.0	0.0	0.0
76.2	76.2	301.5	0.0	0.0	0.0
0.0	0.0	0.0	114.5	0.0	0.0
0.0	0.0	0.0	0.0	114.5	0.0
0.0	0.0	0.0	0.0	0.0	175.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.238	7.002	7.002	3.516	90.0	90.0	90.0
DFT	17.269	7.016	7.016	3.509	90.0	90.0	90.0

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

1	2	3	4	5	6
328.3	173.4	133.6	0.0	0.0	0.0
173.4	328.3	133.6	0.0	0.0	0.0
133.6	133.6	325.2	0.0	0.0	0.0
0.0	0.0	0.0	130.1	0.0	0.0
0.0	0.0	0.0	0.0	130.1	0.0
0.0	0.0	0.0	0.0	0.0	122.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.714	5.436	5.436	8.774	90.0	90.0	120.0
DFT	18.728	5.522	5.522	8.511	90.0	90.0	120.0

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

1	2	3	4	5	6
139.1	108.2	84.8	0.0	0.0	0.0
108.2	139.1	84.8	0.0	0.0	0.0
84.8	84.8	109.9	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	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.203	5.016	5.016	7.105	90.0	90.0	120.0
DFT	17.001	5.021	5.021	7.007	90.0	90.0	120.0

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

1	2	3	4	5	6
95.0	67.8	18.4	0.0	0.0	0.0
67.8	95.0	18.4	0.0	0.0	0.0
18.4	18.4	162.5	0.0	0.0	0.0
0.0	0.0	0.0	-83.0	0.0	0.0
0.0	0.0	0.0	0.0	-83.0	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.881	6.464	6.464	6.464	90.0	90.0	90.0
DFT	16.885	6.465	6.465	6.465	90.0	90.0	90.0

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

1	2	3	4	5	6
112.1	133.7	133.7	0.0	0.0	0.0
133.7	112.1	133.7	0.0	0.0	0.0
133.7	133.7	112.1	0.0	0.0	0.0
0.0	0.0	0.0	80.1	0.0	0.0
0.0	0.0	0.0	0.0	80.1	0.0
0.0	0.0	0.0	0.0	0.0	80.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.053	5.607	5.607	9.434	90.0	90.0	120.0
DFT	16.013	5.654	5.654	9.256	90.0	90.0	120.0

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

1	2	3	4	5	6
150.4	95.5	61.6	0.0	0.0	0.0
95.5	150.4	61.6	0.0	0.0	0.0
61.6	61.6	232.2	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
0.0	0.0	0.0	0.0	0.0	27.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.078	3.871	3.871	17.163	90.0	90.0	90.0
DFT	15.995	3.895	3.895	16.865	90.0	90.0	90.0

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

1	2	3	4	5	6
258.4	130.3	91.5	0.0	0.0	0.0
130.3	258.4	91.5	0.0	0.0	0.0
91.5	91.5	287.0	0.0	0.0	0.0
0.0	0.0	0.0	91.7	0.0	0.0
0.0	0.0	0.0	0.0	91.7	0.0
0.0	0.0	0.0	0.0	0.0	147.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.918	2.845	2.845	4.181	90.0	90.0	90.0
DFT	16.882	2.838	2.838	4.192	90.0	90.0	90.0

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

1	2	3	4	5	6
308.2	41.2	116.0	0.0	0.0	0.0
41.2	308.2	116.0	0.0	0.0	0.0
116.0	116.0	232.9	0.0	0.0	0.0
0.0	0.0	0.0	106.6	0.0	0.0
0.0	0.0	0.0	0.0	106.6	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.627	6.431	6.431	6.431	90.0	90.0	90.0
DFT	16.483	6.413	6.413	6.413	90.0	90.0	90.0

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

1	2	3	4	5	6
14.7	166.7	166.7	0.0	0.0	0.0
166.7	14.7	166.7	0.0	0.0	0.0
166.7	166.7	14.7	0.0	0.0	0.0
0.0	0.0	0.0	25.9	0.0	0.0
0.0	0.0	0.0	0.0	25.9	0.0
0.0	0.0	0.0	0.0	0.0	25.9

Excluded structures (failed due to an error)

• Fe2P(C22)(x=0.67)