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 20 entries out of 20 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-62 La4SiP 1 6 hexagonal P-6m2 [187] -0.469 0.323 ML 0.00 0.00 DFT WX
REMD-88 La4SiP 2 12 orthorhombic Cmmm [65] -0.235 0.557 ML 0.00 0.00 DFT WX
REMD-113 La4SiP 2 12 orthorhombic Pmna [53] -0.654 0.138 ML 0.00 0.00 DFT WX
REMD-130 La4SiP 2 12 orthorhombic Cmmm [65] -0.567 0.226 ML 0.00 0.00 DFT WX
REMD-183 La4SiP 2 12 monoclinic P2_1/c [14] -0.623 0.170 ML 0.00 0.00 DFT WX
REMD-214 La4SiP 2 12 orthorhombic Pmc2_1 [26] -0.682 0.110 ML 0.00 0.00 DFT WX
REMD-270 La4SiP 3 18 monoclinic P2 [3] -0.596 0.196 ML 0.00 0.00 DFT WX
REMD-341 La4SiP 1 6 hexagonal P6/mmm [191] -0.074 0.719 ML 0.00 0.00 DFT WX
REMD-465 La4SiP 2 12 triclinic P-1 [2] -0.561 0.232 ML 0.00 0.00 DFT WX
REMD-514 La4SiP 1 6 orthorhombic Pmmm [47] -0.521 0.271 ML 0.00 0.00 DFT WX
REMD-520 La4SiP 2 12 monoclinic P2/m [10] -0.504 0.289 ML 0.00 0.00 DFT WX
REMD-527 La4SiP 1 6 orthorhombic Pmmm [47] -0.071 0.721 ML 0.00 0.00 DFT WX
REMD-565 La4SiP 2 12 monoclinic P2/m [10] -0.393 0.399 ML 0.00 0.00 DFT WX
REMD-615 La4SiP 2 12 triclinic P-1 [2] -0.719 0.074 ML 0.00 0.00 DFT WX
REMD-669 La4SiP 2 12 monoclinic P2/m [10] -0.491 0.301 ML 0.00 0.00 DFT WX
REMD-673 La4SiP 4 24 orthorhombic Cmmm [65] -0.376 0.416 ML 0.00 0.00 DFT WX
REMD-707 La4SiP 2 12 monoclinic P2/m [10] -0.539 0.253 ML 0.00 0.00 DFT WX
REMD-741 La4SiP 4 24 orthorhombic Cmmm [65] -0.357 0.435 ML 0.00 0.00 DFT WX
REMD-735 La4SiP 4 24 monoclinic C2/m [12] -0.699 0.094 ML 0.00 0.00 DFT WX
REMD-772 La4SiP 4 24 orthorhombic Pbam [55] -0.510 0.283 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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