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-71 La10SiP4 2 30 orthorhombic Cmmm [65] -0.672 0.274 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-128 La6SiP3 2 20 orthorhombic Cmmm [65] 1.852 2.956 ML 0.00 0.00 DFT WX
REMD-88 La4SiP 2 12 orthorhombic Cmmm [65] -0.235 0.557 ML 0.00 0.00 DFT WX
REMD-130 La4SiP 2 12 orthorhombic Cmmm [65] -0.567 0.226 ML 0.00 0.00 DFT WX
REMD-93 La4SiP3 2 16 orthorhombic Cmmm [65] -1.258 0.108 ML 0.00 0.00 DFT WX
REMD-193 La8SiP3 2 24 orthorhombic Cmmm [65] -0.645 0.275 ML 0.00 0.00 DFT WX
REMD-278 La8Si3P 2 24 orthorhombic Cmmm [65] -0.066 0.599 ML 0.00 0.00 DFT WX
REMD-673 La4SiP 4 24 orthorhombic Cmmm [65] -0.376 0.416 ML 0.00 0.00 DFT WX
REMD-741 La4SiP 4 24 orthorhombic Cmmm [65] -0.357 0.435 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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