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 25 entries out of 25 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-16 La5SiP4 2 20 orthorhombic Pmmn [59] -0.834 0.573 ML 0.00 0.00 DFT WX
REMD-18 La5SiP4 2 20 monoclinic C2/m [12] -0.972 0.435 ML 0.00 0.00 DFT WX
REMD-49 La5SiP4 4 40 orthorhombic Cmmm [65] -1.327 0.080 ML 0.00 0.00 DFT WX
REMD-96 La5SiP4 2 20 tetragonal I-4 [82] -0.819 0.589 ML 0.00 0.00 DFT WX
REMD-103 La5SiP4 2 20 monoclinic C2/m [12] -1.321 0.086 ML 0.00 0.00 DFT WX
REMD-123 La5SiP4 3 30 trigonal R-3m [166] -1.335 0.072 ML 0.00 0.00 DFT WX
REMD-178 La5SiP4 1 10 tetragonal P4/m [83] -1.049 0.358 ML 0.00 0.00 DFT WX
REMD-231 La5SiP4 2 20 monoclinic C2/m [12] -0.973 0.434 ML 0.00 0.00 DFT WX
REMD-287 La5SiP4 2 20 tetragonal I4/m [87] -1.322 0.085 ML 0.00 0.00 DFT WX
REMD-280 La5SiP4 4 40 monoclinic C2/m [12] -1.324 0.083 ML 0.00 0.00 DFT WX
REMD-275 La5SiP4 2 20 monoclinic Cm [8] -0.824 0.584 ML 0.00 0.00 DFT WX
REMD-312 La5SiP4 2 20 orthorhombic Immm [71] -1.325 0.082 ML 0.00 0.00 DFT WX
REMD-296 La5SiP4 2 20 monoclinic C2/m [12] -1.000 0.407 ML 0.00 0.00 DFT WX
REMD-334 La5SiP4 2 20 tetragonal I4/mmm [139] -1.322 0.085 ML 0.00 0.00 DFT WX
REMD-323 La5SiP4 1 10 tetragonal P4/mmm [123] -1.047 0.360 ML 0.00 0.00 DFT WX
REMD-395 La5SiP4 2 20 tetragonal I-4m2 [119] -0.831 0.577 ML 0.00 0.00 DFT WX
REMD-403 La5SiP4 2 20 monoclinic Cm [8] -1.103 0.305 ML 0.00 0.00 DFT WX
REMD-390 La5SiP4 2 20 hexagonal P-6m2 [187] -1.083 0.325 ML 0.00 0.00 DFT WX
REMD-420 La5SiP4 2 20 orthorhombic Amm2 [38] -1.075 0.332 ML 0.00 0.00 DFT WX
REMD-499 La5SiP4 8 80 cubic F-43m [216] -0.592 0.815 ML 0.00 0.00 DFT WX
REMD-447 La5SiP4 3 30 trigonal R3m [160] -0.829 0.578 ML 0.00 0.00 DFT WX
REMD-427 La5SiP4 4 40 orthorhombic Amm2 [38] -1.090 0.318 ML 0.00 0.00 DFT WX
REMD-449 La5SiP4 4 40 monoclinic C2/c [15] -1.106 0.301 ML 0.00 0.00 DFT WX
REMD-689 La5SiP4 4 40 orthorhombic Cmcm [63] -0.870 0.537 ML 0.00 0.00 DFT WX
REMD-748 La5SiP4 8 80 orthorhombic Pbca [61] -1.079 0.329 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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