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 16 entries out of 16 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-153 La4SiP2 4 28 monoclinic C2/c [15] -0.802 0.326 ML 0.00 0.00 DFT WX
REMD-337 La8SiP4 4 52 monoclinic C2/c [15] -1.005 0.086 ML 0.00 0.00 DFT WX
REMD-376 La2SiP 16 64 monoclinic C2/c [15] -0.934 0.228 ML 0.00 0.00 DFT WX
REMD-389 La13(SiP3)2 4 84 monoclinic C2/c [15] -0.944 0.107 ML 0.00 0.00 DFT WX
REMD-430 La5Si2P3 4 40 monoclinic C2/c [15] -1.085 0.159 ML 0.00 0.00 DFT WX
REMD-449 La5SiP4 4 40 monoclinic C2/c [15] -1.106 0.301 ML 0.00 0.00 DFT WX
REMD-538 La17Si5P8 4 120 monoclinic C2/c [15] -0.978 0.128 ML 0.00 0.00 DFT WX
REMD-582 La3SiP2 4 24 monoclinic C2/c [15] -0.865 0.434 ML 0.00 0.00 DFT WX
REMD-567 La7SiP3 8 88 monoclinic C2/c [15] -0.839 0.165 ML 0.00 0.00 DFT WX
REMD-586 La8SiP4 8 104 monoclinic C2/c [15] -0.932 0.159 ML 0.00 0.00 DFT WX
REMD-662 La7SiP3 8 88 monoclinic C2/c [15] -0.839 0.165 ML 0.00 0.00 DFT WX
REMD-635 La15Si3P8 4 104 monoclinic C2/c [15] -1.035 0.118 ML 0.00 0.00 DFT WX
REMD-610 La4SiP2 4 28 monoclinic C2/c [15] -0.978 0.150 ML 0.00 0.00 DFT WX
REMD-699 La2SiP 16 64 monoclinic C2/c [15] -0.900 0.262 ML 0.00 0.00 DFT WX
REMD-762 La5(SiP)2 8 72 monoclinic C2/c [15] -0.878 0.172 ML 0.00 0.00 DFT WX
REMD-787 La4SiP3 4 32 monoclinic C2/c [15] -1.254 0.112 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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