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 10 entries out of a total of 793 entries.
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-2 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.027 0.340 ML 0.00 0.00 DFT WX
REMD-3 La2SiP 2 8 tetragonal I-4m2 [119] -0.704 0.458 ML 0.00 0.00 DFT WX
REMD-4 La12Si3P 1 16 hexagonal P-6m2 [187] -0.313 0.186 ML 0.00 0.00 DFT WX
REMD-5 La9SiP2 4 48 triclinic P1 [1] -0.604 0.054 ML 0.00 0.00 DFT WX
REMD-77 La3SiP2 1 6 monoclinic Pm [6] -0.907 0.392 ML 0.00 0.00 DFT WX
REMD-318 La16SiP8 1 25 triclinic P1 [1] -0.825 0.244 ML 0.00 0.00 DFT WX
REMD-551 La3SiP2 2 12 monoclinic P2_1/m [11] -1.163 0.136 ML 0.00 0.00 DFT WX
REMD-574 La4SiP3 8 64 monoclinic P2_1/c [14] -1.195 0.172 ML 0.00 0.00 DFT WX
REMD-630 La13SiP4 2 36 tetragonal P4/mnc [128] -0.512 0.276 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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