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 19 entries out of 19 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-1 La3SiP 4 20 monoclinic C2/m [12] -0.750 0.201 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-31 La3SiP 3 15 trigonal R3m [160] -0.792 0.158 ML 0.00 0.00 DFT WX
REMD-91 La3SiP 16 80 orthorhombic Cmcm [63] -0.671 0.280 ML 0.00 0.00 DFT WX
REMD-339 La3SiP 4 20 monoclinic P2_1/c [14] -0.721 0.230 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-464 La3SiP 4 20 cubic P2_13 [198] -0.383 0.568 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-558 La3SiP 1 5 cubic Pm-3m [221] -0.482 0.469 ML 0.00 0.00 DFT WX
REMD-535 La3SiP 2 10 monoclinic P2_1/m [11] 3.899 4.850 ML 0.00 0.00 DFT WX
REMD-622 La3SiP 4 20 orthorhombic Cmcm [63] -0.789 0.162 ML 0.00 0.00 DFT WX
REMD-616 La3SiP 2 10 orthorhombic Pmmn [59] -0.801 0.149 ML 0.00 0.00 DFT WX
REMD-672 La3SiP 4 20 monoclinic P2_1/c [14] -0.809 0.142 ML 0.00 0.00 DFT WX
REMD-595 La3SiP 2 10 monoclinic P2_1/m [11] -0.519 0.431 ML 0.00 0.00 DFT WX
REMD-685 La3SiP 2 10 monoclinic P2_1/m [11] -0.808 0.143 ML 0.00 0.00 DFT WX
REMD-721 La3SiP 2 10 monoclinic P2_1/m [11] -0.749 0.202 ML 0.00 0.00 DFT WX
REMD-758 La3SiP 6 30 trigonal R-3 [148] -0.691 0.260 ML 0.00 0.00 DFT WX
REMD-783 La3SiP 6 30 trigonal R-3 [148] -0.801 0.150 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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