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 30 entries out of 30 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-7 La4SiP2 2 14 monoclinic Cm [8] -1.007 0.121 ML 0.00 0.00 DFT WX
REMD-37 La6SiP3 2 20 monoclinic Cm [8] -1.011 0.093 ML 0.00 0.00 DFT WX
REMD-28 La8Si3P4 2 30 monoclinic Cm [8] -0.976 0.174 ML 0.00 0.00 DFT WX
REMD-64 La7SiP4 2 24 monoclinic Cm [8] -1.098 0.083 ML 0.00 0.00 DFT WX
REMD-56 La7SiP5 2 26 monoclinic Cm [8] -0.977 0.355 ML 0.00 0.00 DFT WX
REMD-151 La5(SiP)2 2 18 monoclinic Cm [8] -0.926 0.125 ML 0.00 0.00 DFT WX
REMD-80 La8SiP6 2 30 monoclinic Cm [8] -1.060 0.304 ML 0.00 0.00 DFT WX
REMD-142 La4SiP2 2 14 monoclinic Cm [8] 3.285 4.413 ML 0.00 0.00 DFT WX
REMD-172 La7SiP4 2 24 monoclinic Cm [8] -1.134 0.047 ML 0.00 0.00 DFT WX
REMD-223 La14SiP9 2 48 monoclinic Cm [8] -1.179 0.066 ML 0.00 0.00 DFT WX
REMD-210 La4SiP2 10 70 monoclinic Cm [8] -1.002 0.126 ML 0.00 0.00 DFT WX
REMD-249 La4SiP3 2 16 monoclinic Cm [8] -1.273 0.093 ML 0.00 0.00 DFT WX
REMD-282 La15(SiP6)2 2 58 monoclinic Cm [8] -0.881 0.528 ML 0.00 0.00 DFT WX
REMD-289 La5SiP 12 84 monoclinic Cm [8] -0.499 0.180 ML 0.00 0.00 DFT WX
REMD-275 La5SiP4 2 20 monoclinic Cm [8] -0.824 0.584 ML 0.00 0.00 DFT WX
REMD-305 La4SiP2 20 140 monoclinic Cm [8] -0.927 0.201 ML 0.00 0.00 DFT WX
REMD-297 La7SiP4 2 24 monoclinic Cm [8] -1.124 0.057 ML 0.00 0.00 DFT WX
REMD-332 La6SiP3 4 40 monoclinic Cm [8] -0.892 0.212 ML 0.00 0.00 DFT WX
REMD-375 La7SiP5 2 26 monoclinic Cm [8] -0.879 0.454 ML 0.00 0.00 DFT WX
REMD-403 La5SiP4 2 20 monoclinic Cm [8] -1.103 0.305 ML 0.00 0.00 DFT WX
REMD-386 La27SiP16 2 88 monoclinic Cm [8] -1.073 0.106 ML 0.00 0.00 DFT WX
REMD-419 La4SiP3 2 16 monoclinic Cm [8] -1.026 0.340 ML 0.00 0.00 DFT WX
REMD-384 La16SiP12 2 58 monoclinic Cm [8] -1.177 0.179 ML 0.00 0.00 DFT WX
REMD-483 La5Si3P2 2 20 monoclinic Cm [8] -0.897 0.184 ML 0.00 0.00 DFT WX
REMD-485 La8Si2P5 2 30 monoclinic Cm [8] -0.933 0.325 ML 0.00 0.00 DFT WX
REMD-433 La12Si3P7 2 44 monoclinic Cm [8] -1.137 0.083 ML 0.00 0.00 DFT WX
REMD-482 La9SiP3 2 26 monoclinic Cm [8] -0.617 0.232 ML 0.00 0.00 DFT WX
REMD-515 La7Si2P3 4 48 monoclinic Cm [8] -0.858 0.197 ML 0.00 0.00 DFT WX
REMD-542 La12Si3P7 2 44 monoclinic Cm [8] -1.103 0.116 ML 0.00 0.00 DFT WX
REMD-723 La5SiP3 6 54 monoclinic Cm [8] -0.989 0.237 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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