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 43 entries out of 43 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-27 La6Si2P3 4 44 orthorhombic Pnma [62] -0.828 0.317 ML 0.00 0.00 DFT WX
REMD-26 La3SiP 4 20 orthorhombic Pnma [62] -0.847 0.104 ML 0.00 0.00 DFT WX
REMD-29 La3SiP2 4 24 orthorhombic Pnma [62] -1.088 0.211 ML 0.00 0.00 DFT WX
REMD-74 La4SiP2 4 28 orthorhombic Pnma [62] -1.091 0.037 ML 0.00 0.00 DFT WX
REMD-63 La3SiP2 8 48 orthorhombic Pnma [62] -1.221 0.077 ML 0.00 0.00 DFT WX
REMD-109 La5(SiP)2 8 72 orthorhombic Pnma [62] -0.985 0.066 ML 0.00 0.00 DFT WX
REMD-137 La4SiP3 4 32 orthorhombic Pnma [62] -1.031 0.336 ML 0.00 0.00 DFT WX
REMD-86 La4SiP2 4 28 orthorhombic Pnma [62] -1.020 0.108 ML 0.00 0.00 DFT WX
REMD-81 La2SiP 4 16 orthorhombic Pnma [62] -0.777 0.386 ML 0.00 0.00 DFT WX
REMD-195 La7Si2P5 4 56 orthorhombic Pnma [62] -1.034 0.304 ML 0.00 0.00 DFT WX
REMD-192 La7SiP3 4 44 orthorhombic Pnma [62] -0.882 0.122 ML 0.00 0.00 DFT WX
REMD-158 La4SiP2 4 28 orthorhombic Pnma [62] -0.995 0.133 ML 0.00 0.00 DFT WX
REMD-184 La5SiP2 4 32 orthorhombic Pnma [62] -0.924 0.063 ML 0.00 0.00 DFT WX
REMD-268 La5(SiP)2 4 36 orthorhombic Pnma [62] -0.975 0.076 ML 0.00 0.00 DFT WX
REMD-261 La7Si3P 4 44 orthorhombic Pnma [62] -0.524 0.201 ML 0.00 0.00 DFT WX
REMD-329 La2SiP 4 16 orthorhombic Pnma [62] -0.626 0.536 ML 0.00 0.00 DFT WX
REMD-320 La2SiP 4 16 orthorhombic Pnma [62] -0.901 0.262 ML 0.00 0.00 DFT WX
REMD-373 La5SiP3 4 36 orthorhombic Pnma [62] -1.132 0.094 ML 0.00 0.00 DFT WX
REMD-360 La5SiP3 4 36 orthorhombic Pnma [62] -1.029 0.197 ML 0.00 0.00 DFT WX
REMD-421 La3SiP2 4 24 orthorhombic Pnma [62] -0.860 0.438 ML 0.00 0.00 DFT WX
REMD-452 La5SiP3 4 36 orthorhombic Pnma [62] -0.925 0.301 ML 0.00 0.00 DFT WX
REMD-443 La2SiP 4 16 orthorhombic Pnma [62] -0.958 0.205 ML 0.00 0.00 DFT WX
REMD-458 La4SiP2 4 28 orthorhombic Pnma [62] -1.074 0.054 ML 0.00 0.00 DFT WX
REMD-466 La4SiP2 4 28 orthorhombic Pnma [62] -0.914 0.214 ML 0.00 0.00 DFT WX
REMD-487 La3SiP 8 40 orthorhombic Pnma [62] -0.905 0.045 ML 0.00 0.00 DFT WX
REMD-539 La4SiP2 4 28 orthorhombic Pnma [62] -1.059 0.069 ML 0.00 0.00 DFT WX
REMD-570 La4SiP3 4 32 orthorhombic Pnma [62] -0.941 0.426 ML 0.00 0.00 DFT WX
REMD-529 La5SiP3 4 36 orthorhombic Pnma [62] -0.922 0.304 ML 0.00 0.00 DFT WX
REMD-629 La6SiP3 4 40 orthorhombic Pnma [62] -0.686 0.418 ML 0.00 0.00 DFT WX
REMD-688 La5SiP3 4 36 orthorhombic Pnma [62] -0.941 0.286 ML 0.00 0.00 DFT WX
REMD-677 La5SiP3 4 36 orthorhombic Pnma [62] -0.972 0.254 ML 0.00 0.00 DFT WX
REMD-602 La6SiP5 4 48 orthorhombic Pnma [62] -1.122 0.312 ML 0.00 0.00 DFT WX
REMD-608 La4SiP3 4 32 orthorhombic Pnma [62] -0.990 0.377 ML 0.00 0.00 DFT WX
REMD-664 La5SiP3 4 36 orthorhombic Pnma [62] -1.127 0.100 ML 0.00 0.00 DFT WX
REMD-592 La10SiP4 4 60 orthorhombic Pnma [62] -0.769 0.177 ML 0.00 0.00 DFT WX
REMD-644 La2SiP 4 16 orthorhombic Pnma [62] -0.882 0.280 ML 0.00 0.00 DFT WX
REMD-694 La4SiP3 4 32 orthorhombic Pnma [62] -1.033 0.333 ML 0.00 0.00 DFT WX
REMD-705 La7SiP3 4 44 orthorhombic Pnma [62] -0.808 0.196 ML 0.00 0.00 DFT WX
REMD-726 La4SiP2 4 28 orthorhombic Pnma [62] -1.048 0.080 ML 0.00 0.00 DFT WX
REMD-744 La5(SiP)2 4 36 orthorhombic Pnma [62] -0.980 0.070 ML 0.00 0.00 DFT WX
REMD-732 La5SiP3 4 36 orthorhombic Pnma [62] -1.133 0.094 ML 0.00 0.00 DFT WX
REMD-788 La2SiP 4 16 orthorhombic Pnma [62] -1.028 0.134 ML 0.00 0.00 DFT WX
REMD-789 La4SiP2 4 28 orthorhombic Pnma [62] -1.073 0.055 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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