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 20 entries out of 20 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-9 La4SiP3 3 24 trigonal R-3m [166] -1.276 0.090 ML 0.00 0.00 DFT WX
REMD-22 La2SiP 3 12 trigonal R-3m [166] -0.971 0.192 ML 0.00 0.00 DFT WX
REMD-44 La12Si2P 3 45 trigonal R-3m [166] -0.226 0.198 ML 0.00 0.00 DFT WX
REMD-107 La3Si2P 3 18 trigonal R-3m [166] 0.167 1.193 ML 0.00 0.00 DFT WX
REMD-125 La4SiP2 3 21 trigonal R-3m [166] -0.892 0.236 ML 0.00 0.00 DFT WX
REMD-123 La5SiP4 3 30 trigonal R-3m [166] -1.335 0.072 ML 0.00 0.00 DFT WX
REMD-118 La4Si3P 3 24 trigonal R-3m [166] -0.645 0.313 ML 0.00 0.00 DFT WX
REMD-188 La3SiP2 3 18 trigonal R-3m [166] -0.128 1.171 ML 0.00 0.00 DFT WX
REMD-211 La5SiP2 3 24 trigonal R-3m [166] -0.877 0.110 ML 0.00 0.00 DFT WX
REMD-381 La5Si4P 3 30 trigonal R-3m [166] -0.625 0.292 ML 0.00 0.00 DFT WX
REMD-446 La4SiP2 3 21 trigonal R-3m [166] -0.967 0.161 ML 0.00 0.00 DFT WX
REMD-455 La12Si2P5 3 57 trigonal R-3m [166] -0.396 0.600 ML 0.00 0.00 DFT WX
REMD-445 La2SiP 9 36 trigonal R-3m [166] -0.322 0.840 ML 0.00 0.00 DFT WX
REMD-528 La3SiP2 9 54 trigonal R-3m [166] -0.847 0.451 ML 0.00 0.00 DFT WX
REMD-508 La12Si6P 3 57 trigonal R-3m [166] -0.324 0.350 ML 0.00 0.00 DFT WX
REMD-531 La3SiP2 6 36 trigonal R-3m [166] -0.678 0.620 ML 0.00 0.00 DFT WX
REMD-553 La12SiP6 3 57 trigonal R-3m [166] -0.715 0.362 ML 0.00 0.00 DFT WX
REMD-658 La9(SiP3)2 6 102 trigonal R-3m [166] -1.183 0.113 ML 0.00 0.00 DFT WX
REMD-786 La4Si3P 3 24 trigonal R-3m [166] -0.683 0.275 ML 0.00 0.00 DFT WX
REMD-791 La10SiP4 3 45 trigonal R-3m [166] -0.839 0.106 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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