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 12 entries out of 12 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-53 La9SiP2 2 24 tetragonal I4/mmm [139] -0.337 0.321 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-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-300 La13Si4P 2 36 tetragonal I4/mmm [139] 0.142 0.675 ML 0.00 0.00 DFT WX
REMD-284 La8SiP4 2 26 tetragonal I4/mmm [139] -0.457 0.633 ML 0.00 0.00 DFT WX
REMD-281 La3SiP2 2 12 tetragonal I4/mmm [139] -1.160 0.139 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-393 La8SiP3 2 24 tetragonal I4/mmm [139] -0.812 0.108 ML 0.00 0.00 DFT WX
REMD-432 La9Si2P 2 24 tetragonal I4/mmm [139] -0.285 0.246 ML 0.00 0.00 DFT WX
REMD-626 La11(SiP4)2 4 84 tetragonal I4/mmm [139] -1.128 0.220 ML 0.00 0.00 DFT WX
REMD-794 La8SiP4 2 26 tetragonal I4/mmm [139] -0.832 0.259 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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