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-293 La2SiP 4 16 cubic Fm-3m [225] -0.718 0.444 ML 0.00 0.00 DFT WX
REMD-533 La20Si14P 4 140 cubic Fm-3m [225] -0.521 0.194 ML 0.00 0.00 DFT WX
REMD-543 La16Si6P7 4 116 cubic Fm-3m [225] -0.777 0.310 ML 0.00 0.00 DFT WX
REMD-548 La21(SiP3)2 4 116 cubic Fm-3m [225] -0.561 0.201 ML 0.00 0.00 DFT WX
REMD-507 La20(Si2P)3 4 116 cubic Fm-3m [225] -0.350 0.308 ML 0.00 0.00 DFT WX
REMD-536 La20(SiP2)3 4 116 cubic Fm-3m [225] -0.601 0.215 ML 0.00 0.00 DFT WX
REMD-566 La21(Si3P)2 4 116 cubic Fm-3m [225] -0.302 0.249 ML 0.00 0.00 DFT WX
REMD-559 La22SiP6 4 116 cubic Fm-3m [225] -0.606 0.099 ML 0.00 0.00 DFT WX
REMD-577 La20SiP14 4 140 cubic Fm-3m [225] -0.996 0.307 ML 0.00 0.00 DFT WX
REMD-643 La22Si6P 4 116 cubic Fm-3m [225] -0.295 0.147 ML 0.00 0.00 DFT WX
REMD-742 La8SiP7 4 64 cubic Fm-3m [225] -1.413 0.056 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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