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-4 La12Si3P 1 16 hexagonal P-6m2 [187] -0.313 0.186 ML 0.00 0.00 DFT WX
REMD-62 La4SiP 1 6 hexagonal P-6m2 [187] -0.469 0.323 ML 0.00 0.00 DFT WX
REMD-116 La6SiP 1 8 hexagonal P-6m2 [187] -0.380 0.214 ML 0.00 0.00 DFT WX
REMD-232 La4SiP3 1 8 hexagonal P-6m2 [187] -1.071 0.295 ML 0.00 0.00 DFT WX
REMD-390 La5SiP4 2 20 hexagonal P-6m2 [187] -1.083 0.325 ML 0.00 0.00 DFT WX
REMD-502 La7(SiP)2 1 11 hexagonal P-6m2 [187] -0.538 0.326 ML 0.00 0.00 DFT WX
REMD-611 La6SiP4 1 11 hexagonal P-6m2 [187] -0.847 0.442 ML 0.00 0.00 DFT WX
REMD-769 La2SiP 1 4 hexagonal P-6m2 [187] -0.786 0.377 ML 0.00 0.00 DFT WX
REMD-781 La7(SiP)2 1 11 hexagonal P-6m2 [187] -0.545 0.319 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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: