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 26 entries out of 26 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-76 La8SiP5 4 56 monoclinic P2_1/c [14] -1.148 0.089 ML 0.00 0.00 DFT WX
REMD-143 La4SiP2 4 28 monoclinic P2_1/c [14] -1.024 0.104 ML 0.00 0.00 DFT WX
REMD-166 La10SiP9 2 40 monoclinic P2_1/c [14] -1.376 0.113 ML 0.00 0.00 DFT WX
REMD-185 La7(SiP2)2 2 26 monoclinic P2_1/c [14] -1.103 0.108 ML 0.00 0.00 DFT WX
REMD-183 La4SiP 2 12 monoclinic P2_1/c [14] -0.623 0.170 ML 0.00 0.00 DFT WX
REMD-187 La6Si2P3 4 44 monoclinic P2_1/c [14] -0.880 0.265 ML 0.00 0.00 DFT WX
REMD-236 La2SiP 4 16 monoclinic P2_1/c [14] -0.882 0.280 ML 0.00 0.00 DFT WX
REMD-313 La5SiP2 4 32 monoclinic P2_1/c [14] -0.776 0.211 ML 0.00 0.00 DFT WX
REMD-339 La3SiP 4 20 monoclinic P2_1/c [14] -0.721 0.230 ML 0.00 0.00 DFT WX
REMD-322 La5SiP3 4 36 monoclinic P2_1/c [14] -1.024 0.202 ML 0.00 0.00 DFT WX
REMD-500 La4SiP3 4 32 monoclinic P2_1/c [14] -1.254 0.112 ML 0.00 0.00 DFT WX
REMD-555 La3SiP2 4 24 monoclinic P2_1/c [14] -1.043 0.256 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-646 La4SiP2 4 28 monoclinic P2_1/c [14] -0.646 0.482 ML 0.00 0.00 DFT WX
REMD-654 La4SiP2 8 56 monoclinic P2_1/c [14] -0.946 0.182 ML 0.00 0.00 DFT WX
REMD-661 La3SiP2 8 48 monoclinic P2_1/c [14] -0.971 0.327 ML 0.00 0.00 DFT WX
REMD-665 La2SiP 4 16 monoclinic P2_1/c [14] -0.918 0.245 ML 0.00 0.00 DFT WX
REMD-609 La5SiP3 4 36 monoclinic P2_1/c [14] -0.888 0.338 ML 0.00 0.00 DFT WX
REMD-600 La5SiP3 4 36 monoclinic P2_1/c [14] -0.949 0.277 ML 0.00 0.00 DFT WX
REMD-672 La3SiP 4 20 monoclinic P2_1/c [14] -0.809 0.142 ML 0.00 0.00 DFT WX
REMD-687 La5SiP3 4 36 monoclinic P2_1/c [14] -1.043 0.183 ML 0.00 0.00 DFT WX
REMD-681 La6SiP 4 32 monoclinic P2_1/c [14] -0.460 0.134 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-757 La3SiP2 8 48 monoclinic P2_1/c [14] -0.993 0.305 ML 0.00 0.00 DFT WX
REMD-743 La3SiP2 4 24 monoclinic P2_1/c [14] -1.056 0.242 ML 0.00 0.00 DFT WX
REMD-793 La4SiP2 4 28 monoclinic P2_1/c [14] -0.897 0.231 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: