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 21 entries out of 21 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-30 La9SiP8 4 72 orthorhombic Cmcm [63] -0.958 0.522 ML 0.00 0.00 DFT WX
REMD-115 La4SiP2 4 28 orthorhombic Cmcm [63] -0.540 0.588 ML 0.00 0.00 DFT WX
REMD-120 La6Si2P3 4 44 orthorhombic Cmcm [63] -1.063 0.082 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-162 La9(SiP3)2 4 68 orthorhombic Cmcm [63] -1.236 0.059 ML 0.00 0.00 DFT WX
REMD-549 La2SiP 4 16 orthorhombic Cmcm [63] -0.556 0.606 ML 0.00 0.00 DFT WX
REMD-547 La5Si2P3 2 20 orthorhombic Cmcm [63] -0.955 0.289 ML 0.00 0.00 DFT WX
REMD-579 La2SiP 4 16 orthorhombic Cmcm [63] -0.945 0.217 ML 0.00 0.00 DFT WX
REMD-580 La3SiP2 8 48 orthorhombic Cmcm [63] -0.780 0.519 ML 0.00 0.00 DFT WX
REMD-597 La2SiP 4 16 orthorhombic Cmcm [63] -1.152 0.010 ML 0.00 0.00 DFT WX
REMD-638 La9(SiP3)2 4 68 orthorhombic Cmcm [63] -1.251 0.044 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-651 La4SiP3 4 32 orthorhombic Cmcm [63] -1.202 0.164 ML 0.00 0.00 DFT WX
REMD-689 La5SiP4 4 40 orthorhombic Cmcm [63] -0.870 0.537 ML 0.00 0.00 DFT WX
REMD-624 La7Si2P5 4 56 orthorhombic Cmcm [63] -1.013 0.324 ML 0.00 0.00 DFT WX
REMD-678 La5SiP3 2 18 orthorhombic Cmcm [63] -1.224 0.002 ML 0.00 0.00 DFT WX
REMD-631 La2SiP 4 16 orthorhombic Cmcm [63] -0.716 0.446 ML 0.00 0.00 DFT WX
REMD-593 La5SiP3 4 36 orthorhombic Cmcm [63] -0.927 0.299 ML 0.00 0.00 DFT WX
REMD-603 La9Si8P 4 72 orthorhombic Cmcm [63] -0.662 0.182 ML 0.00 0.00 DFT WX
REMD-714 La2SiP 4 16 orthorhombic Cmcm [63] -0.835 0.327 ML 0.00 0.00 DFT WX
REMD-750 La3SiP2 4 24 orthorhombic Cmcm [63] -0.796 0.503 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.
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