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 10 entries out of 10 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-151 La5(SiP)2 2 18 monoclinic Cm [8] -0.926 0.125 ML 0.00 0.00 DFT WX
REMD-109 La5(SiP)2 8 72 orthorhombic Pnma [62] -0.985 0.066 ML 0.00 0.00 DFT WX
REMD-268 La5(SiP)2 4 36 orthorhombic Pnma [62] -0.975 0.076 ML 0.00 0.00 DFT WX
REMD-319 La5(SiP)2 3 27 trigonal R3m [160] -0.886 0.165 ML 0.00 0.00 DFT WX
REMD-467 La5(SiP)2 4 36 orthorhombic Cmce [64] -0.951 0.100 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-652 La5(SiP)2 1 9 trigonal P-3m1 [164] -0.919 0.132 ML 0.00 0.00 DFT WX
REMD-716 La5(SiP)2 2 18 orthorhombic Pbam [55] -0.808 0.243 ML 0.00 0.00 DFT WX
REMD-762 La5(SiP)2 8 72 monoclinic C2/c [15] -0.878 0.172 ML 0.00 0.00 DFT WX
REMD-744 La5(SiP)2 4 36 orthorhombic Pnma [62] -0.980 0.070 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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