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-2 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.027 0.340 ML 0.00 0.00 DFT WX
REMD-24 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.044 0.323 ML 0.00 0.00 DFT WX
REMD-68 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.126 0.240 ML 0.00 0.00 DFT WX
REMD-164 La6SiP 1 8 orthorhombic Pmm2 [25] -0.406 0.189 ML 0.00 0.00 DFT WX
REMD-182 La4SiP3 1 8 orthorhombic Pmm2 [25] -0.759 0.607 ML 0.00 0.00 DFT WX
REMD-230 La4SiP3 3 24 orthorhombic Pmm2 [25] -1.271 0.095 ML 0.00 0.00 DFT WX
REMD-408 La12Si3P 1 16 orthorhombic Pmm2 [25] -0.342 0.157 ML 0.00 0.00 DFT WX
REMD-414 La3SiP2 1 6 orthorhombic Pmm2 [25] -0.785 0.513 ML 0.00 0.00 DFT WX
REMD-391 La12SiP3 1 16 orthorhombic Pmm2 [25] -0.487 0.203 ML 0.00 0.00 DFT WX
REMD-413 La12SiP5 1 18 orthorhombic Pmm2 [25] -0.872 0.091 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-494 La24SiP11 1 36 orthorhombic Pmm2 [25] -0.904 0.101 ML 0.00 0.00 DFT WX
REMD-486 La20(SiP4)3 1 35 orthorhombic Pmm2 [25] -1.045 0.171 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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