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 9 entries out of 9 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-298 La11SiP4 1 16 orthorhombic Pmmm [47] -0.605 0.281 ML 0.00 0.00 DFT WX
REMD-353 La2SiP 1 4 orthorhombic Pmmm [47] -0.380 0.782 ML 0.00 0.00 DFT WX
REMD-514 La4SiP 1 6 orthorhombic Pmmm [47] -0.521 0.271 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-527 La4SiP 1 6 orthorhombic Pmmm [47] -0.071 0.721 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-690 La4SiP3 1 8 orthorhombic Pmmm [47] -1.264 0.103 ML 0.00 0.00 DFT WX
REMD-637 La4SiP3 1 8 orthorhombic Pmmm [47] 3.691 5.058 ML 0.00 0.00 DFT WX
REMD-711 La4SiP3 1 8 orthorhombic Pmmm [47] -0.814 0.553 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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