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 12 entries out of 12 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-19 La6SiP4 1 11 hexagonal P6/mmm [191] -0.705 0.585 ML 0.00 0.00 DFT WX
REMD-139 La6SiP4 2 22 hexagonal P6_3/m [176] -0.942 0.347 ML 0.00 0.00 DFT WX
REMD-119 La6SiP4 2 22 orthorhombic Amm2 [38] -0.777 0.512 ML 0.00 0.00 DFT WX
REMD-154 La6SiP4 4 44 monoclinic C2/m [12] -0.984 0.305 ML 0.00 0.00 DFT WX
REMD-491 La6SiP4 2 22 hexagonal P6_3mc [186] -0.909 0.380 ML 0.00 0.00 DFT WX
REMD-516 La6SiP4 4 44 monoclinic Cc [9] -1.215 0.074 ML 0.00 0.00 DFT WX
REMD-524 La6SiP4 6 66 trigonal R-3c [167] -1.033 0.256 ML 0.00 0.00 DFT WX
REMD-575 La6SiP4 2 22 monoclinic P2_1/m [11] -1.238 0.051 ML 0.00 0.00 DFT WX
REMD-611 La6SiP4 1 11 hexagonal P-6m2 [187] -0.847 0.442 ML 0.00 0.00 DFT WX
REMD-703 La6SiP4 2 22 triclinic P-1 [2] -0.986 0.303 ML 0.00 0.00 DFT WX
REMD-747 La6SiP4 4 44 monoclinic P2_1/c [14] -0.992 0.297 ML 0.00 0.00 DFT WX
REMD-752 La6SiP4 2 22 triclinic P-1 [2] -1.029 0.260 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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: