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 50 entries out of 52 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-5 La9SiP2 4 48 triclinic P1 [1] -0.604 0.054 ML 0.00 0.00 DFT WX
REMD-20 La7SiP6 1 14 triclinic P1 [1] -1.008 0.446 ML 0.00 0.00 DFT WX
REMD-25 La10Si3P7 1 20 triclinic P1 [1] -1.071 0.255 ML 0.00 0.00 DFT WX
REMD-69 La20Si7P3 2 60 triclinic P1 [1] -0.502 0.189 ML 0.00 0.00 DFT WX
REMD-54 La8SiP6 1 15 triclinic P1 [1] -1.111 0.253 ML 0.00 0.00 DFT WX
REMD-43 La32(SiP)13 1 58 triclinic P1 [1] -0.932 0.126 ML 0.00 0.00 DFT WX
REMD-58 La24Si3P14 1 41 triclinic P1 [1] -1.164 0.027 ML 0.00 0.00 DFT WX
REMD-52 La12Si3P7 1 22 triclinic P1 [1] -1.107 0.112 ML 0.00 0.00 DFT WX
REMD-59 La10SiP6 4 68 triclinic P1 [1] -1.176 0.028 ML 0.00 0.00 DFT WX
REMD-67 La27Si3P17 1 47 triclinic P1 [1] -1.179 0.060 ML 0.00 0.00 DFT WX
REMD-60 La50Si22P3 1 75 triclinic P1 [1] -151.836 0 (stable) ML 0.00 0.00 DFT WX
REMD-144 La18Si3P11 1 32 triclinic P1 [1] -1.169 0.062 ML 0.00 0.00 DFT WX
REMD-78 La4SiP2 6 42 triclinic P1 [1] -0.980 0.148 ML 0.00 0.00 DFT WX
REMD-82 La9Si4P3 1 16 triclinic P1 [1] -0.624 0.362 ML 0.00 0.00 DFT WX
REMD-141 La10SiP6 4 68 triclinic P1 [1] -1.175 0.028 ML 0.00 0.00 DFT WX
REMD-140 La4SiP2 2 14 triclinic P1 [1] -0.836 0.292 ML 0.00 0.00 DFT WX
REMD-191 La4Si2P 2 14 triclinic P1 [1] -0.666 0.236 ML 0.00 0.00 DFT WX
REMD-225 La8Si3P 1 12 triclinic P1 [1] -0.518 0.147 ML 0.00 0.00 DFT WX
REMD-238 La4SiP2 2 14 triclinic P1 [1] -0.829 0.299 ML 0.00 0.00 DFT WX
REMD-205 La8SiP5 4 56 triclinic P1 [1] -1.085 0.152 ML 0.00 0.00 DFT WX
REMD-201 La8SiP3 1 12 triclinic P1 [1] -0.644 0.276 ML 0.00 0.00 DFT WX
REMD-243 La9SiP6 1 16 triclinic P1 [1] -0.889 0.390 ML 0.00 0.00 DFT WX
REMD-272 La46(SiP3)3 1 58 triclinic P1 [1] -0.486 0.085 ML 0.00 0.00 DFT WX
REMD-288 La9Si2P 4 48 triclinic P1 [1] -0.495 0.035 ML 0.00 0.00 DFT WX
REMD-260 La9Si3P4 1 16 triclinic P1 [1] -0.952 0.136 ML 0.00 0.00 DFT WX
REMD-299 La6Si2P3 1 11 triclinic P1 [1] -0.933 0.213 ML 0.00 0.00 DFT WX
REMD-295 La10SiP6 2 34 triclinic P1 [1] -1.006 0.198 ML 0.00 0.00 DFT WX
REMD-266 La8SiP6 1 15 triclinic P1 [1] -1.077 0.288 ML 0.00 0.00 DFT WX
REMD-318 La16SiP8 1 25 triclinic P1 [1] -0.825 0.244 ML 0.00 0.00 DFT WX
REMD-321 La2SiP 3 12 triclinic P1 [1] -0.821 0.341 ML 0.00 0.00 DFT WX
REMD-349 La9SiP6 1 16 triclinic P1 [1] -1.021 0.258 ML 0.00 0.00 DFT WX
REMD-380 La6Si2P 1 9 triclinic P1 [1] -0.451 0.257 ML 0.00 0.00 DFT WX
REMD-358 La10SiP6 4 68 triclinic P1 [1] -1.175 0.029 ML 0.00 0.00 DFT WX
REMD-361 La16(SiP3)3 1 28 triclinic P1 [1] -0.874 0.308 ML 0.00 0.00 DFT WX
REMD-371 La8SiP4 1 13 triclinic P1 [1] -0.876 0.214 ML 0.00 0.00 DFT WX
REMD-374 La20Si3P7 2 60 triclinic P1 [1] -0.645 0.249 ML 0.00 0.00 DFT WX
REMD-396 La12SiP3 1 16 triclinic P1 [1] -0.632 0.057 ML 0.00 0.00 DFT WX
REMD-411 La11SiP4 1 16 triclinic P1 [1] -0.731 0.155 ML 0.00 0.00 DFT WX
REMD-460 La5Si2P3 1 10 triclinic P1 [1] -0.507 0.737 ML 0.00 0.00 DFT WX
REMD-457 La8SiP4 1 13 triclinic P1 [1] -0.827 0.264 ML 0.00 0.00 DFT WX
REMD-437 La9Si3P4 1 16 triclinic P1 [1] -0.795 0.292 ML 0.00 0.00 DFT WX
REMD-439 La8SiP6 1 15 triclinic P1 [1] -1.091 0.273 ML 0.00 0.00 DFT WX
REMD-478 La6SiP2 1 9 triclinic P1 [1] -0.608 0.269 ML 0.00 0.00 DFT WX
REMD-484 La16Si3P8 1 27 triclinic P1 [1] -0.904 0.206 ML 0.00 0.00 DFT WX
REMD-498 La11Si4P 1 16 triclinic P1 [1] -0.436 0.163 ML 0.00 0.00 DFT WX
REMD-481 La9Si3P4 1 16 triclinic P1 [1] -0.844 0.244 ML 0.00 0.00 DFT WX
REMD-490 La5SiP3 3 27 triclinic P1 [1] -1.026 0.200 ML 0.00 0.00 DFT WX
REMD-506 La8SiP6 2 30 triclinic P1 [1] -1.133 0.231 ML 0.00 0.00 DFT WX
REMD-519 La4SiP2 2 14 triclinic P1 [1] -0.855 0.273 ML 0.00 0.00 DFT WX
REMD-712 La8SiP6 1 15 triclinic P1 [1] -1.074 0.290 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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