Database statistics:

A total of 793 entries, including 1000+ La-based rare-earth-free materials discovered through our ML and adaptive genetic algorithm (AGA) searches, are registered in our database. Data statistics are summarized here.

Phase diagrams:

Binary phases: La-Si (No entries), La-P (No entries), La-Co (No entries), La-Pb (No entries), Si-P (No entries), among others.
Ternary phases: La-Si-P (794 entries), La-Co-Pb (No entries), among others.

Benchmark test:

Benchmark results are summarized here, where we compare theoretical and experimental values.
random selection: La-Si-P (794 entries found)
Displaying 50 entries out of 55 entries found.
Crystallographic data Sstructural stability [Footnotes] Magnetic properties [Footnotes, magnetic units] Methods References
Materials ID Formula Formula units per cell Atomic sites per cell Crystal system Space group [Number] Formation energy (eV/atom) Energy relative to convex hull (eV/atom) Structure search Averaged magnetic moment (μB/atom) Magnetic polarization, Js (T) Methods References
REMD-29 La3SiP2 4 24 orthorhombic Pnma [62] -1.088 0.211 ML 0.00 0.00 DFT WX
REMD-66 La3SiP2 2 12 orthorhombic Immm [71] -1.171 0.128 ML 0.00 0.00 DFT WX
REMD-47 La3SiP2 4 24 tetragonal P4/mbm [127] -0.767 0.531 ML 0.00 0.00 DFT WX
REMD-63 La3SiP2 8 48 orthorhombic Pnma [62] -1.221 0.077 ML 0.00 0.00 DFT WX
REMD-77 La3SiP2 1 6 monoclinic Pm [6] -0.907 0.392 ML 0.00 0.00 DFT WX
REMD-87 La3SiP2 1 6 hexagonal P6/mmm [191] -0.543 0.755 ML 0.00 0.00 DFT WX
REMD-150 La3SiP2 4 24 monoclinic Cc [9] -1.009 0.290 ML 0.00 0.00 DFT WX
REMD-126 La3SiP2 2 12 tetragonal P-42_1m [113] -1.055 0.243 ML 0.00 0.00 DFT WX
REMD-146 La3SiP2 2 12 orthorhombic Pmc2_1 [26] -1.084 0.215 ML 0.00 0.00 DFT WX
REMD-108 La3SiP2 2 12 monoclinic P2_1/m [11] -1.075 0.223 ML 0.00 0.00 DFT WX
REMD-149 La3SiP2 6 36 orthorhombic Pmmn [59] -0.952 0.347 ML 0.00 0.00 DFT WX
REMD-174 La3SiP2 1 6 tetragonal P-4m2 [115] -0.984 0.314 ML 0.00 0.00 DFT WX
REMD-194 La3SiP2 1 6 tetragonal P4/mmm [123] 0.561 1.860 ML 0.00 0.00 DFT WX
REMD-180 La3SiP2 1 6 tetragonal P4/mmm [123] 0.649 1.947 ML 0.00 0.00 DFT WX
REMD-177 La3SiP2 2 12 orthorhombic Pmc2_1 [26] -0.986 0.312 ML 0.00 0.00 DFT WX
REMD-188 La3SiP2 3 18 trigonal R-3m [166] -0.128 1.171 ML 0.00 0.00 DFT WX
REMD-228 La3SiP2 2 12 orthorhombic Amm2 [38] -0.917 0.381 ML 0.00 0.00 DFT WX
REMD-215 La3SiP2 1 6 tetragonal P4/mmm [123] -0.952 0.346 ML 0.00 0.00 DFT WX
REMD-234 La3SiP2 1 6 trigonal P-3m1 [164] -1.178 0.120 ML 0.00 0.00 DFT WX
REMD-281 La3SiP2 2 12 tetragonal I4/mmm [139] -1.160 0.139 ML 0.00 0.00 DFT WX
REMD-315 La3SiP2 4 24 monoclinic Pm [6] -1.144 0.154 ML 0.00 0.00 DFT WX
REMD-382 La3SiP2 4 24 monoclinic Cc [9] -1.012 0.286 ML 0.00 0.00 DFT WX
REMD-414 La3SiP2 1 6 orthorhombic Pmm2 [25] -0.785 0.513 ML 0.00 0.00 DFT WX
REMD-421 La3SiP2 4 24 orthorhombic Pnma [62] -0.860 0.438 ML 0.00 0.00 DFT WX
REMD-394 La3SiP2 2 12 orthorhombic Pmc2_1 [26] -0.958 0.340 ML 0.00 0.00 DFT WX
REMD-488 La3SiP2 3 18 monoclinic Pm [6] -0.976 0.323 ML 0.00 0.00 DFT WX
REMD-422 La3SiP2 2 12 tetragonal P4/nmm [129] -1.031 0.267 ML 0.00 0.00 DFT WX
REMD-528 La3SiP2 9 54 trigonal R-3m [166] -0.847 0.451 ML 0.00 0.00 DFT WX
REMD-531 La3SiP2 6 36 trigonal R-3m [166] -0.678 0.620 ML 0.00 0.00 DFT WX
REMD-582 La3SiP2 4 24 monoclinic C2/c [15] -0.865 0.434 ML 0.00 0.00 DFT WX
REMD-551 La3SiP2 2 12 monoclinic P2_1/m [11] -1.163 0.136 ML 0.00 0.00 DFT WX
REMD-562 La3SiP2 4 24 monoclinic C2/m [12] -1.153 0.145 ML 0.00 0.00 DFT WX
REMD-523 La3SiP2 1 6 monoclinic Pm [6] -1.154 0.145 ML 0.00 0.00 DFT WX
REMD-555 La3SiP2 4 24 monoclinic P2_1/c [14] -1.043 0.256 ML 0.00 0.00 DFT WX
REMD-580 La3SiP2 8 48 orthorhombic Cmcm [63] -0.780 0.519 ML 0.00 0.00 DFT WX
REMD-588 La3SiP2 2 12 monoclinic P2_1/m [11] -0.683 0.615 ML 0.00 0.00 DFT WX
REMD-648 La3SiP2 8 48 cubic I4_132 [214] -0.608 0.690 ML 0.00 0.00 DFT WX
REMD-594 La3SiP2 4 24 orthorhombic Imma [74] -0.879 0.420 ML 0.00 0.00 DFT WX
REMD-606 La3SiP2 3 18 hexagonal P6/mmm [191] -0.778 0.520 ML 0.00 0.00 DFT WX
REMD-661 La3SiP2 8 48 monoclinic P2_1/c [14] -0.971 0.327 ML 0.00 0.00 DFT WX
REMD-663 La3SiP2 8 48 triclinic P-1 [2] -1.008 0.290 ML 0.00 0.00 DFT WX
REMD-682 La3SiP2 4 24 monoclinic C2/m [12] -1.020 0.279 ML 0.00 0.00 DFT WX
REMD-692 La3SiP2 16 96 cubic Fd-3m [227] -0.660 0.638 ML 0.00 0.00 DFT WX
REMD-708 La3SiP2 2 12 trigonal P-3m1 [164] -0.595 0.704 ML 0.00 0.00 DFT WX
REMD-710 La3SiP2 4 24 orthorhombic Ibam [72] -0.947 0.351 ML 0.00 0.00 DFT WX
REMD-733 La3SiP2 1 6 tetragonal P4/mmm [123] -0.916 0.383 ML 0.00 0.00 DFT WX
REMD-731 La3SiP2 4 24 monoclinic C2/m [12] -1.054 0.245 ML 0.00 0.00 DFT WX
REMD-740 La3SiP2 2 12 hexagonal P6_3/mmc [194] -1.120 0.178 ML 0.00 0.00 DFT WX
REMD-750 La3SiP2 4 24 orthorhombic Cmcm [63] -0.796 0.503 ML 0.00 0.00 DFT WX
REMD-757 La3SiP2 8 48 monoclinic P2_1/c [14] -0.993 0.305 ML 0.00 0.00 DFT WX
Footnotes:
  1. Formation energy:
    We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.
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