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 13 entries out of 13 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-89 La10SiP4 2 30 monoclinic P2/m [10] -0.821 0.124 ML 0.00 0.00 DFT WX
REMD-104 La2SiP 2 8 monoclinic P2/m [10] -0.956 0.206 ML 0.00 0.00 DFT WX
REMD-124 La21(Si3P5)2 2 74 monoclinic P2/m [10] -1.066 0.045 ML 0.00 0.00 DFT WX
REMD-100 La20SiP12 1 33 monoclinic P2/m [10] -1.060 0.131 ML 0.00 0.00 DFT WX
REMD-286 La4SiP3 1 8 monoclinic P2/m [10] -1.218 0.149 ML 0.00 0.00 DFT WX
REMD-426 La10Si4P 1 15 monoclinic P2/m [10] -0.400 0.239 ML 0.00 0.00 DFT WX
REMD-496 La4SiP2 1 7 monoclinic P2/m [10] -1.031 0.097 ML 0.00 0.00 DFT WX
REMD-442 La8SiP3 1 12 monoclinic P2/m [10] -0.791 0.129 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-565 La4SiP 2 12 monoclinic P2/m [10] -0.393 0.399 ML 0.00 0.00 DFT WX
REMD-569 La11Si3P4 1 18 monoclinic P2/m [10] -0.220 0.747 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-707 La4SiP 2 12 monoclinic P2/m [10] -0.539 0.253 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: