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 13 entries out of 13 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-72 La2SiP 1 4 trigonal P-3m1 [164] -0.983 0.179 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-324 La9(SiP2)2 1 15 trigonal P-3m1 [164] -0.877 0.175 ML 0.00 0.00 DFT WX
REMD-356 La3Si2P 1 6 trigonal P-3m1 [164] -0.778 0.248 ML 0.00 0.00 DFT WX
REMD-541 La7SiP4 1 12 trigonal P-3m1 [164] -1.069 0.113 ML 0.00 0.00 DFT WX
REMD-510 La5(SiP)2 1 9 trigonal P-3m1 [164] -0.852 0.199 ML 0.00 0.00 DFT WX
REMD-585 La8Si2P5 1 15 trigonal P-3m1 [164] -1.181 0.078 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-652 La5(SiP)2 1 9 trigonal P-3m1 [164] -0.919 0.132 ML 0.00 0.00 DFT WX
REMD-633 La10SiP3 3 42 trigonal P-3m1 [164] -0.621 0.167 ML 0.00 0.00 DFT WX
REMD-625 La2SiP 3 12 trigonal P-3m1 [164] -0.982 0.181 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-728 La4SiP2 2 14 trigonal P-3m1 [164] -0.737 0.391 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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