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 11 entries out of 11 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-99 La8SiP4 2 26 monoclinic P2_1/m [11] -0.835 0.256 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-337 La8SiP4 4 52 monoclinic C2/c [15] -1.005 0.086 ML 0.00 0.00 DFT WX
REMD-347 La8SiP4 4 52 cubic F-43m [216] -0.933 0.158 ML 0.00 0.00 DFT WX
REMD-371 La8SiP4 1 13 triclinic P1 [1] -0.876 0.214 ML 0.00 0.00 DFT WX
REMD-479 La8SiP4 2 26 monoclinic C2/m [12] -1.004 0.087 ML 0.00 0.00 DFT WX
REMD-457 La8SiP4 1 13 triclinic P1 [1] -0.827 0.264 ML 0.00 0.00 DFT WX
REMD-504 La8SiP4 2 26 monoclinic Pc [7] -0.915 0.175 ML 0.00 0.00 DFT WX
REMD-586 La8SiP4 8 104 monoclinic C2/c [15] -0.932 0.159 ML 0.00 0.00 DFT WX
REMD-766 La8SiP4 2 26 monoclinic C2/m [12] -0.770 0.321 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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