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 13 entries out of 13 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-8 La11SiP8 2 40 orthorhombic Pbam [55] -1.217 0.120 ML 0.00 0.00 DFT WX
REMD-276 La4SiP2 2 14 orthorhombic Pbam [55] -1.019 0.109 ML 0.00 0.00 DFT WX
REMD-550 La10Si2P 2 26 orthorhombic Pbam [55] 0.203 0.693 ML 0.00 0.00 DFT WX
REMD-578 La6SiP2 4 36 orthorhombic Pbam [55] -0.626 0.251 ML 0.00 0.00 DFT WX
REMD-680 La6Si2P 4 36 orthorhombic Pbam [55] -0.465 0.242 ML 0.00 0.00 DFT WX
REMD-674 La4SiP2 2 14 orthorhombic Pbam [55] -0.795 0.333 ML 0.00 0.00 DFT WX
REMD-647 La6SiP2 4 36 orthorhombic Pbam [55] -0.654 0.223 ML 0.00 0.00 DFT WX
REMD-613 La6Si2P 4 36 orthorhombic Pbam [55] -0.492 0.215 ML 0.00 0.00 DFT WX
REMD-653 La6Si2P 4 36 orthorhombic Pbam [55] -0.493 0.215 ML 0.00 0.00 DFT WX
REMD-683 La6Si2P 4 36 orthorhombic Pbam [55] -0.418 0.289 ML 0.00 0.00 DFT WX
REMD-716 La5(SiP)2 2 18 orthorhombic Pbam [55] -0.808 0.243 ML 0.00 0.00 DFT WX
REMD-772 La4SiP 4 24 orthorhombic Pbam [55] -0.510 0.283 ML 0.00 0.00 DFT WX
REMD-768 La6SiP2 4 36 orthorhombic Pbam [55] -0.631 0.246 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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