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 69 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-3 La2SiP 2 8 tetragonal I-4m2 [119] -0.704 0.458 ML 0.00 0.00 DFT WX
REMD-22 La2SiP 3 12 trigonal R-3m [166] -0.971 0.192 ML 0.00 0.00 DFT WX
REMD-45 La2SiP 7 28 tetragonal P4/mmm [123] -0.974 0.188 ML 0.00 0.00 DFT WX
REMD-65 La2SiP 4 16 orthorhombic Pmn2_1 [31] -0.763 0.400 ML 0.00 0.00 DFT WX
REMD-55 La2SiP 2 8 hexagonal P6_3/mmc [194] -0.858 0.305 ML 0.00 0.00 DFT WX
REMD-61 La2SiP 4 16 orthorhombic Pmmn [59] -1.072 0.090 ML 0.00 0.00 DFT WX
REMD-72 La2SiP 1 4 trigonal P-3m1 [164] -0.983 0.179 ML 0.00 0.00 DFT WX
REMD-46 La2SiP 4 16 orthorhombic Pbcm [57] -0.765 0.397 ML 0.00 0.00 DFT WX
REMD-79 La2SiP 1 4 tetragonal P4/mmm [123] -0.824 0.338 ML 0.00 0.00 DFT WX
REMD-135 La2SiP 4 16 tetragonal I-42d [122] -0.705 0.457 ML 0.00 0.00 DFT WX
REMD-104 La2SiP 2 8 monoclinic P2/m [10] -0.956 0.206 ML 0.00 0.00 DFT WX
REMD-148 La2SiP 2 8 hexagonal P6_3/mmc [194] -0.887 0.275 ML 0.00 0.00 DFT WX
REMD-81 La2SiP 4 16 orthorhombic Pnma [62] -0.777 0.386 ML 0.00 0.00 DFT WX
REMD-176 La2SiP 6 24 triclinic P-1 [2] -0.867 0.295 ML 0.00 0.00 DFT WX
REMD-160 La2SiP 3 12 trigonal R3m [160] -0.664 0.498 ML 0.00 0.00 DFT WX
REMD-186 La2SiP 2 8 tetragonal P4/mbm [127] -0.798 0.364 ML 0.00 0.00 DFT WX
REMD-179 La2SiP 2 8 tetragonal P4_2/mmc [131] 0.598 1.761 ML 0.00 0.00 DFT WX
REMD-204 La2SiP 2 8 tetragonal I4/mmm [139] -0.768 0.395 ML 0.00 0.00 DFT WX
REMD-212 La2SiP 2 8 tetragonal I4/mmm [139] 1.204 2.366 ML 0.00 0.00 DFT WX
REMD-199 La2SiP 2 8 monoclinic P2_1/m [11] -0.909 0.253 ML 0.00 0.00 DFT WX
REMD-233 La2SiP 1 4 hexagonal P6/mmm [191] 0.545 1.707 ML 0.00 0.00 DFT WX
REMD-213 La2SiP 2 8 orthorhombic Immm [71] 1.203 2.365 ML 0.00 0.00 DFT WX
REMD-236 La2SiP 4 16 monoclinic P2_1/c [14] -0.882 0.280 ML 0.00 0.00 DFT WX
REMD-271 La2SiP 2 8 hexagonal P6_3/mmc [194] -0.813 0.349 ML 0.00 0.00 DFT WX
REMD-241 La2SiP 1 4 trigonal P3m1 [156] -0.625 0.537 ML 0.00 0.00 DFT WX
REMD-267 La2SiP 8 32 orthorhombic Fmmm [69] -0.946 0.216 ML 0.00 0.00 DFT WX
REMD-293 La2SiP 4 16 cubic Fm-3m [225] -0.718 0.444 ML 0.00 0.00 DFT WX
REMD-248 La2SiP 2 8 orthorhombic Amm2 [38] -0.907 0.255 ML 0.00 0.00 DFT WX
REMD-263 La2SiP 2 8 orthorhombic Immm [71] -0.418 0.744 ML 0.00 0.00 DFT WX
REMD-279 La2SiP 2 8 orthorhombic Immm [71] 1.203 2.366 ML 0.00 0.00 DFT WX
REMD-290 La2SiP 4 16 tetragonal I4/mcm [140] -0.857 0.305 ML 0.00 0.00 DFT WX
REMD-274 La2SiP 1 4 trigonal P3m1 [156] -0.613 0.549 ML 0.00 0.00 DFT WX
REMD-329 La2SiP 4 16 orthorhombic Pnma [62] -0.626 0.536 ML 0.00 0.00 DFT WX
REMD-321 La2SiP 3 12 triclinic P1 [1] -0.821 0.341 ML 0.00 0.00 DFT WX
REMD-320 La2SiP 4 16 orthorhombic Pnma [62] -0.901 0.262 ML 0.00 0.00 DFT WX
REMD-325 La2SiP 1 4 tetragonal P4/mmm [123] 0.616 1.778 ML 0.00 0.00 DFT WX
REMD-369 La2SiP 8 32 tetragonal P4_2/mbc [135] -0.498 0.664 ML 0.00 0.00 DFT WX
REMD-376 La2SiP 16 64 monoclinic C2/c [15] -0.934 0.228 ML 0.00 0.00 DFT WX
REMD-352 La2SiP 4 16 tetragonal P4_2/mmc [131] -0.971 0.191 ML 0.00 0.00 DFT WX
REMD-353 La2SiP 1 4 orthorhombic Pmmm [47] -0.380 0.782 ML 0.00 0.00 DFT WX
REMD-387 La2SiP 2 8 hexagonal P6_3/mmc [194] -0.805 0.357 ML 0.00 0.00 DFT WX
REMD-443 La2SiP 4 16 orthorhombic Pnma [62] -0.958 0.205 ML 0.00 0.00 DFT WX
REMD-428 La2SiP 4 16 monoclinic C2/m [12] -1.061 0.101 ML 0.00 0.00 DFT WX
REMD-445 La2SiP 9 36 trigonal R-3m [166] -0.322 0.840 ML 0.00 0.00 DFT WX
REMD-554 La2SiP 2 8 orthorhombic Pmma [51] -0.661 0.502 ML 0.00 0.00 DFT WX
REMD-589 La2SiP 4 16 triclinic P-1 [2] -0.979 0.183 ML 0.00 0.00 DFT WX
REMD-549 La2SiP 4 16 orthorhombic Cmcm [63] -0.556 0.606 ML 0.00 0.00 DFT WX
REMD-579 La2SiP 4 16 orthorhombic Cmcm [63] -0.945 0.217 ML 0.00 0.00 DFT WX
REMD-557 La2SiP 1 4 tetragonal P4/mmm [123] -0.778 0.385 ML 0.00 0.00 DFT WX
REMD-568 La2SiP 2 8 orthorhombic Pmc2_1 [26] -0.916 0.246 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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