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-64 La7SiP4 2 24 monoclinic Cm [8] -1.098 0.083 ML 0.00 0.00 DFT WX
REMD-57 La7SiP4 2 24 orthorhombic Cmc2_1 [36] -1.051 0.131 ML 0.00 0.00 DFT WX
REMD-172 La7SiP4 2 24 monoclinic Cm [8] -1.134 0.047 ML 0.00 0.00 DFT WX
REMD-221 La7SiP4 4 48 monoclinic C2/m [12] -1.082 0.099 ML 0.00 0.00 DFT WX
REMD-314 La7SiP4 4 48 monoclinic C2/m [12] -1.086 0.096 ML 0.00 0.00 DFT WX
REMD-247 La7SiP4 2 24 orthorhombic Pmmn [59] -0.959 0.223 ML 0.00 0.00 DFT WX
REMD-256 La7SiP4 1 12 monoclinic Pm [6] -1.006 0.176 ML 0.00 0.00 DFT WX
REMD-258 La7SiP4 1 12 monoclinic Pm [6] -1.035 0.147 ML 0.00 0.00 DFT WX
REMD-297 La7SiP4 2 24 monoclinic Cm [8] -1.124 0.057 ML 0.00 0.00 DFT WX
REMD-401 La7SiP4 1 12 monoclinic Pm [6] -1.057 0.125 ML 0.00 0.00 DFT WX
REMD-462 La7SiP4 1 12 orthorhombic Pmm2 [25] -0.905 0.277 ML 0.00 0.00 DFT WX
REMD-541 La7SiP4 1 12 trigonal P-3m1 [164] -1.069 0.113 ML 0.00 0.00 DFT WX
REMD-639 La7SiP4 2 24 monoclinic P2_1 [4] -1.013 0.168 ML 0.00 0.00 DFT WX
REMD-671 La7SiP4 2 24 monoclinic C2/m [12] -1.092 0.090 ML 0.00 0.00 DFT WX
REMD-718 La7SiP4 2 24 monoclinic P2_1 [4] -1.079 0.103 ML 0.00 0.00 DFT WX
REMD-722 La7SiP4 2 24 monoclinic P2_1 [4] -0.991 0.191 ML 0.00 0.00 DFT WX
REMD-774 La7SiP4 1 12 tetragonal P-4m2 [115] -0.930 0.252 ML 0.00 0.00 DFT WX
REMD-763 La7SiP4 2 24 orthorhombic Pmn2_1 [31] -1.009 0.173 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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