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 18 entries out of 18 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-15 La6Si3P 2 20 orthorhombic Amm2 [38] -0.640 0.158 ML 0.00 0.00 DFT WX
REMD-39 La4SiP3 2 16 orthorhombic Amm2 [38] -0.749 0.617 ML 0.00 0.00 DFT WX
REMD-101 La30Si4P11 2 90 orthorhombic Amm2 [38] -0.833 0.078 ML 0.00 0.00 DFT WX
REMD-90 La19Si5P12 2 72 orthorhombic Amm2 [38] -0.871 0.395 ML 0.00 0.00 DFT WX
REMD-152 La32Si3P19 2 108 orthorhombic Amm2 [38] -1.092 0.103 ML 0.00 0.00 DFT WX
REMD-119 La6SiP4 2 22 orthorhombic Amm2 [38] -0.777 0.512 ML 0.00 0.00 DFT WX
REMD-190 La6SiP3 2 20 orthorhombic Amm2 [38] -1.021 0.083 ML 0.00 0.00 DFT WX
REMD-175 La8SiP6 2 30 orthorhombic Amm2 [38] -1.326 0.039 ML 0.00 0.00 DFT WX
REMD-228 La3SiP2 2 12 orthorhombic Amm2 [38] -0.917 0.381 ML 0.00 0.00 DFT WX
REMD-246 La6Si2P 2 18 orthorhombic Amm2 [38] -0.449 0.259 ML 0.00 0.00 DFT WX
REMD-248 La2SiP 2 8 orthorhombic Amm2 [38] -0.907 0.255 ML 0.00 0.00 DFT WX
REMD-264 La5SiP2 4 32 orthorhombic Amm2 [38] -0.907 0.080 ML 0.00 0.00 DFT WX
REMD-420 La5SiP4 2 20 orthorhombic Amm2 [38] -1.075 0.332 ML 0.00 0.00 DFT WX
REMD-409 La3SiP 2 10 orthorhombic Amm2 [38] -0.256 0.695 ML 0.00 0.00 DFT WX
REMD-469 La3SiP 2 10 orthorhombic Amm2 [38] -0.223 0.728 ML 0.00 0.00 DFT WX
REMD-495 La4SiP3 4 32 orthorhombic Amm2 [38] -0.898 0.469 ML 0.00 0.00 DFT WX
REMD-427 La5SiP4 4 40 orthorhombic Amm2 [38] -1.090 0.318 ML 0.00 0.00 DFT WX
REMD-745 La11SiP4 2 32 orthorhombic Amm2 [38] -0.687 0.199 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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