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-36 La6SiP2 4 36 monoclinic Pm [6] -0.748 0.130 ML 0.00 0.00 DFT WX
REMD-48 La6SiP3 1 10 monoclinic Pm [6] -0.712 0.392 ML 0.00 0.00 DFT WX
REMD-77 La3SiP2 1 6 monoclinic Pm [6] -0.907 0.392 ML 0.00 0.00 DFT WX
REMD-134 La5SiP3 4 36 monoclinic Pm [6] -1.030 0.196 ML 0.00 0.00 DFT WX
REMD-196 La4SiP3 1 8 monoclinic Pm [6] -1.176 0.191 ML 0.00 0.00 DFT WX
REMD-202 La6Si2P 4 36 monoclinic Pm [6] -0.615 0.092 ML 0.00 0.00 DFT WX
REMD-285 La18Si5P4 4 108 monoclinic Pm [6] 24.627 25.391 ML 0.00 0.00 DFT WX
REMD-308 La26Si6P13 1 45 monoclinic Pm [6] -1.087 0.036 ML 0.00 0.00 DFT WX
REMD-256 La7SiP4 1 12 monoclinic Pm [6] -1.006 0.176 ML 0.00 0.00 DFT WX
REMD-258 La7SiP4 1 12 monoclinic Pm [6] -1.035 0.147 ML 0.00 0.00 DFT WX
REMD-301 La9Si3P4 1 16 monoclinic Pm [6] -0.774 0.313 ML 0.00 0.00 DFT WX
REMD-343 La14SiP10 1 25 monoclinic Pm [6] -1.192 0.129 ML 0.00 0.00 DFT WX
REMD-315 La3SiP2 4 24 monoclinic Pm [6] -1.144 0.154 ML 0.00 0.00 DFT WX
REMD-344 La3Si2P 4 24 monoclinic Pm [6] -0.530 0.496 ML 0.00 0.00 DFT WX
REMD-346 La4SiP2 1 7 monoclinic Pm [6] -0.957 0.171 ML 0.00 0.00 DFT WX
REMD-366 La11(SiP3)2 1 19 monoclinic Pm [6] -1.032 0.130 ML 0.00 0.00 DFT WX
REMD-370 La12Si3P5 1 20 monoclinic Pm [6] -0.973 0.054 ML 0.00 0.00 DFT WX
REMD-410 La11Si3P7 1 21 monoclinic Pm [6] -1.060 0.210 ML 0.00 0.00 DFT WX
REMD-401 La7SiP4 1 12 monoclinic Pm [6] -1.057 0.125 ML 0.00 0.00 DFT WX
REMD-451 La10(SiP)3 1 16 monoclinic Pm [6] -0.725 0.167 ML 0.00 0.00 DFT WX
REMD-488 La3SiP2 3 18 monoclinic Pm [6] -0.976 0.323 ML 0.00 0.00 DFT WX
REMD-434 La8SiP7 3 48 monoclinic Pm [6] -1.040 0.429 ML 0.00 0.00 DFT WX
REMD-556 La4Si3P 1 8 monoclinic Pm [6] -0.640 0.318 ML 0.00 0.00 DFT WX
REMD-545 La11SiP4 1 16 monoclinic Pm [6] -0.602 0.284 ML 0.00 0.00 DFT WX
REMD-523 La3SiP2 1 6 monoclinic Pm [6] -1.154 0.145 ML 0.00 0.00 DFT WX
REMD-612 La25(SiP4)3 1 40 monoclinic Pm [6] -0.880 0.183 ML 0.00 0.00 DFT WX
REMD-701 La4SiP3 3 24 monoclinic Pm [6] -1.184 0.182 ML 0.00 0.00 DFT WX
REMD-764 La6SiP2 4 36 monoclinic Pm [6] -0.621 0.257 ML 0.00 0.00 DFT WX
REMD-776 La11Si4P 1 16 monoclinic Pm [6] -0.371 0.228 ML 0.00 0.00 DFT WX
REMD-773 La3SiP2 3 18 monoclinic Pm [6] -1.001 0.298 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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