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 12 entries out of 12 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-31 La3SiP 3 15 trigonal R3m [160] -0.792 0.158 ML 0.00 0.00 DFT WX
REMD-170 La9Si2P 3 36 trigonal R3m [160] -0.330 0.201 ML 0.00 0.00 DFT WX
REMD-160 La2SiP 3 12 trigonal R3m [160] -0.664 0.498 ML 0.00 0.00 DFT WX
REMD-242 La4SiP2 3 21 trigonal R3m [160] -1.022 0.106 ML 0.00 0.00 DFT WX
REMD-319 La5(SiP)2 3 27 trigonal R3m [160] -0.886 0.165 ML 0.00 0.00 DFT WX
REMD-342 La23(SiP)3 3 87 trigonal R3m [160] -0.411 0.081 ML 0.00 0.00 DFT WX
REMD-357 La15Si4P9 3 84 trigonal R3m [160] -0.929 0.308 ML 0.00 0.00 DFT WX
REMD-447 La5SiP4 3 30 trigonal R3m [160] -0.829 0.578 ML 0.00 0.00 DFT WX
REMD-489 La4SiP2 3 21 trigonal R3m [160] -1.014 0.114 ML 0.00 0.00 DFT WX
REMD-679 La6SiP3 3 30 trigonal R3m [160] -1.001 0.103 ML 0.00 0.00 DFT WX
REMD-738 La2SiP 3 12 trigonal R3m [160] -0.862 0.300 ML 0.00 0.00 DFT WX
REMD-790 La4SiP3 3 24 trigonal R3m [160] -0.760 0.607 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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