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 62 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-11 La4SiP3 2 16 orthorhombic Imm2 [44] -1.046 0.320 ML 0.00 0.00 DFT WX
REMD-32 La4SiP3 2 16 hexagonal P6_3mc [186] -1.080 0.287 ML 0.00 0.00 DFT WX
REMD-2 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.027 0.340 ML 0.00 0.00 DFT WX
REMD-24 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.044 0.323 ML 0.00 0.00 DFT WX
REMD-39 La4SiP3 2 16 orthorhombic Amm2 [38] -0.749 0.617 ML 0.00 0.00 DFT WX
REMD-9 La4SiP3 3 24 trigonal R-3m [166] -1.276 0.090 ML 0.00 0.00 DFT WX
REMD-68 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.126 0.240 ML 0.00 0.00 DFT WX
REMD-106 La4SiP3 1 8 cubic Pm-3m [221] -0.107 1.260 ML 0.00 0.00 DFT WX
REMD-83 La4SiP3 1 8 tetragonal P-4m2 [115] -0.492 0.875 ML 0.00 0.00 DFT WX
REMD-105 La4SiP3 2 16 orthorhombic Pmc2_1 [26] -1.008 0.358 ML 0.00 0.00 DFT WX
REMD-117 La4SiP3 1 8 tetragonal P4/mmm [123] -1.260 0.106 ML 0.00 0.00 DFT WX
REMD-136 La4SiP3 1 8 tetragonal P-4m2 [115] -0.761 0.606 ML 0.00 0.00 DFT WX
REMD-137 La4SiP3 4 32 orthorhombic Pnma [62] -1.031 0.336 ML 0.00 0.00 DFT WX
REMD-93 La4SiP3 2 16 orthorhombic Cmmm [65] -1.258 0.108 ML 0.00 0.00 DFT WX
REMD-161 La4SiP3 2 16 trigonal P-31m [162] -0.959 0.407 ML 0.00 0.00 DFT WX
REMD-167 La4SiP3 2 16 tetragonal I4/mmm [139] -1.257 0.109 ML 0.00 0.00 DFT WX
REMD-182 La4SiP3 1 8 orthorhombic Pmm2 [25] -0.759 0.607 ML 0.00 0.00 DFT WX
REMD-163 La4SiP3 1 8 tetragonal P4/mmm [123] -1.012 0.354 ML 0.00 0.00 DFT WX
REMD-235 La4SiP3 8 64 orthorhombic Pbca [61] -1.100 0.267 ML 0.00 0.00 DFT WX
REMD-227 La4SiP3 2 16 monoclinic P2_1/m [11] -1.115 0.251 ML 0.00 0.00 DFT WX
REMD-230 La4SiP3 3 24 orthorhombic Pmm2 [25] -1.271 0.095 ML 0.00 0.00 DFT WX
REMD-237 La4SiP3 1 8 cubic Pm-3m [221] -1.262 0.104 ML 0.00 0.00 DFT WX
REMD-196 La4SiP3 1 8 monoclinic Pm [6] -1.176 0.191 ML 0.00 0.00 DFT WX
REMD-232 La4SiP3 1 8 hexagonal P-6m2 [187] -1.071 0.295 ML 0.00 0.00 DFT WX
REMD-251 La4SiP3 2 16 monoclinic C2/m [12] -1.258 0.108 ML 0.00 0.00 DFT WX
REMD-286 La4SiP3 1 8 monoclinic P2/m [10] -1.218 0.149 ML 0.00 0.00 DFT WX
REMD-249 La4SiP3 2 16 monoclinic Cm [8] -1.273 0.093 ML 0.00 0.00 DFT WX
REMD-240 La4SiP3 4 32 monoclinic Cc [9] -1.115 0.252 ML 0.00 0.00 DFT WX
REMD-311 La4SiP3 2 16 monoclinic P2/c [13] -1.252 0.114 ML 0.00 0.00 DFT WX
REMD-265 La4SiP3 2 16 tetragonal I-42m [121] -1.032 0.335 ML 0.00 0.00 DFT WX
REMD-335 La4SiP3 2 16 triclinic P-1 [2] -1.027 0.339 ML 0.00 0.00 DFT WX
REMD-402 La4SiP3 2 16 orthorhombic Pmmn [59] -1.022 0.345 ML 0.00 0.00 DFT WX
REMD-419 La4SiP3 2 16 monoclinic Cm [8] -1.026 0.340 ML 0.00 0.00 DFT WX
REMD-477 La4SiP3 2 16 triclinic P-1 [2] -1.058 0.308 ML 0.00 0.00 DFT WX
REMD-500 La4SiP3 4 32 monoclinic P2_1/c [14] -1.254 0.112 ML 0.00 0.00 DFT WX
REMD-444 La4SiP3 2 16 triclinic P-1 [2] -1.107 0.260 ML 0.00 0.00 DFT WX
REMD-495 La4SiP3 4 32 orthorhombic Amm2 [38] -0.898 0.469 ML 0.00 0.00 DFT WX
REMD-423 La4SiP3 8 64 orthorhombic Fmmm [69] -0.892 0.475 ML 0.00 0.00 DFT WX
REMD-468 La4SiP3 2 16 triclinic P-1 [2] -0.631 0.736 ML 0.00 0.00 DFT WX
REMD-461 La4SiP3 2 16 monoclinic C2/m [12] -1.240 0.127 ML 0.00 0.00 DFT WX
REMD-509 La4SiP3 2 16 orthorhombic Pmmn [59] -0.816 0.551 ML 0.00 0.00 DFT WX
REMD-522 La4SiP3 2 16 orthorhombic Pmmm [47] -1.023 0.344 ML 0.00 0.00 DFT WX
REMD-574 La4SiP3 8 64 monoclinic P2_1/c [14] -1.195 0.172 ML 0.00 0.00 DFT WX
REMD-570 La4SiP3 4 32 orthorhombic Pnma [62] -0.941 0.426 ML 0.00 0.00 DFT WX
REMD-534 La4SiP3 1 8 trigonal P-3m1 [164] -1.212 0.155 ML 0.00 0.00 DFT WX
REMD-650 La4SiP3 1 8 orthorhombic Pmmm [47] -0.477 0.889 ML 0.00 0.00 DFT WX
REMD-605 La4SiP3 2 16 orthorhombic Pmmn [59] -0.830 0.537 ML 0.00 0.00 DFT WX
REMD-651 La4SiP3 4 32 orthorhombic Cmcm [63] -1.202 0.164 ML 0.00 0.00 DFT WX
REMD-618 La4SiP3 4 32 tetragonal I4/mcm [140] -0.881 0.486 ML 0.00 0.00 DFT WX
REMD-676 La4SiP3 1 8 cubic P-43m [215] -0.576 0.791 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.
Collaborative PIs:
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