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-51 La10SiP6 4 68 monoclinic C2 [5] -0.927 0.277 ML 0.00 0.00 DFT WX
REMD-122 La9(SiP2)2 2 30 monoclinic C2 [5] -0.916 0.137 ML 0.00 0.00 DFT WX
REMD-110 La10SiP5 2 32 monoclinic C2 [5] -0.939 0.144 ML 0.00 0.00 DFT WX
REMD-338 La19(Si2P)4 2 62 monoclinic C2 [5] -0.686 0.136 ML 0.00 0.00 DFT WX
REMD-364 La19(SiP2)4 2 62 monoclinic C2 [5] -0.920 0.099 ML 0.00 0.00 DFT WX
REMD-350 La24Si3P14 2 82 monoclinic C2 [5] -1.164 0.027 ML 0.00 0.00 DFT WX
REMD-416 La6SiP3 1 10 monoclinic C2 [5] -0.977 0.127 ML 0.00 0.00 DFT WX
REMD-397 La10SiP6 2 34 monoclinic C2 [5] -0.922 0.282 ML 0.00 0.00 DFT WX
REMD-590 La6SiP 4 32 monoclinic C2 [5] -0.552 0.042 ML 0.00 0.00 DFT WX
REMD-756 La8SiP6 2 30 monoclinic C2 [5] -1.196 0.168 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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