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-23 La7(SiP2)2 2 26 monoclinic P2_1/m [11] -1.087 0.123 ML 0.00 0.00 DFT WX
REMD-99 La8SiP4 2 26 monoclinic P2_1/m [11] -0.835 0.256 ML 0.00 0.00 DFT WX
REMD-133 La7(SiP2)2 2 26 monoclinic P2_1/m [11] -0.861 0.350 ML 0.00 0.00 DFT WX
REMD-108 La3SiP2 2 12 monoclinic P2_1/m [11] -1.075 0.223 ML 0.00 0.00 DFT WX
REMD-199 La2SiP 2 8 monoclinic P2_1/m [11] -0.909 0.253 ML 0.00 0.00 DFT WX
REMD-227 La4SiP3 2 16 monoclinic P2_1/m [11] -1.115 0.251 ML 0.00 0.00 DFT WX
REMD-348 La6SiP3 2 20 monoclinic P2_1/m [11] -1.017 0.087 ML 0.00 0.00 DFT WX
REMD-407 La4SiP2 2 14 monoclinic P2_1/m [11] -0.741 0.387 ML 0.00 0.00 DFT WX
REMD-471 La13(SiP4)2 2 46 monoclinic P2_1/m [11] -1.207 0.026 ML 0.00 0.00 DFT WX
REMD-535 La3SiP 2 10 monoclinic P2_1/m [11] 3.899 4.850 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-505 La6SiP3 2 20 monoclinic P2_1/m [11] -0.912 0.192 ML 0.00 0.00 DFT WX
REMD-511 La6SiP3 2 20 monoclinic P2_1/m [11] -1.057 0.047 ML 0.00 0.00 DFT WX
REMD-588 La3SiP2 2 12 monoclinic P2_1/m [11] -0.683 0.615 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-641 La13(SiP4)2 2 46 monoclinic P2_1/m [11] -1.182 0.051 ML 0.00 0.00 DFT WX
REMD-659 La7SiP5 2 26 monoclinic P2_1/m [11] -1.219 0.113 ML 0.00 0.00 DFT WX
REMD-595 La3SiP 2 10 monoclinic P2_1/m [11] -0.519 0.431 ML 0.00 0.00 DFT WX
REMD-685 La3SiP 2 10 monoclinic P2_1/m [11] -0.808 0.143 ML 0.00 0.00 DFT WX
REMD-700 La13(Si2P3)2 2 46 monoclinic P2_1/m [11] -1.050 0.050 ML 0.00 0.00 DFT WX
REMD-719 La7Si2P5 2 28 monoclinic P2_1/m [11] -1.031 0.306 ML 0.00 0.00 DFT WX
REMD-713 La7SiP3 2 22 monoclinic P2_1/m [11] -0.890 0.113 ML 0.00 0.00 DFT WX
REMD-721 La3SiP 2 10 monoclinic P2_1/m [11] -0.749 0.202 ML 0.00 0.00 DFT WX
REMD-730 La2SiP 2 8 monoclinic P2_1/m [11] -1.072 0.091 ML 0.00 0.00 DFT WX
REMD-760 La5SiP3 2 18 monoclinic P2_1/m [11] -1.016 0.210 ML 0.00 0.00 DFT WX
REMD-770 La3SiP2 2 12 monoclinic P2_1/m [11] -0.559 0.739 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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