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 58 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-21 La6SiP3 2 20 triclinic P-1 [2] -0.977 0.127 ML 0.00 0.00 DFT WX
REMD-10 La10SiP9 1 20 triclinic P-1 [2] -1.441 0.048 ML 0.00 0.00 DFT WX
REMD-6 La32Si3P20 1 55 triclinic P-1 [2] -1.114 0.116 ML 0.00 0.00 DFT WX
REMD-121 La4SiP2 2 14 triclinic P-1 [2] -0.647 0.481 ML 0.00 0.00 DFT WX
REMD-92 La5SiP2 2 16 triclinic P-1 [2] -0.898 0.089 ML 0.00 0.00 DFT WX
REMD-176 La2SiP 6 24 triclinic P-1 [2] -0.867 0.295 ML 0.00 0.00 DFT WX
REMD-171 La20SiP9 1 30 triclinic P-1 [2] -0.768 0.228 ML 0.00 0.00 DFT WX
REMD-181 La24SiP15 1 40 triclinic P-1 [2] -1.062 0.157 ML 0.00 0.00 DFT WX
REMD-203 La16SiP12 1 29 triclinic P-1 [2] -1.169 0.187 ML 0.00 0.00 DFT WX
REMD-198 La16SiP11 1 28 triclinic P-1 [2] -1.221 0.071 ML 0.00 0.00 DFT WX
REMD-207 La8SiP6 1 15 triclinic P-1 [2] -1.087 0.278 ML 0.00 0.00 DFT WX
REMD-220 La17(SiP)2 1 21 triclinic P-1 [2] -0.245 0.208 ML 0.00 0.00 DFT WX
REMD-310 La6SiP3 2 20 triclinic P-1 [2] -0.867 0.237 ML 0.00 0.00 DFT WX
REMD-269 La20Si9P 1 30 triclinic P-1 [2] -0.500 0.088 ML 0.00 0.00 DFT WX
REMD-306 La8SiP6 2 30 triclinic P-1 [2] -1.093 0.271 ML 0.00 0.00 DFT WX
REMD-283 La16SiP5 1 22 triclinic P-1 [2] -0.543 0.244 ML 0.00 0.00 DFT WX
REMD-327 La6SiP3 4 40 triclinic P-1 [2] -0.872 0.232 ML 0.00 0.00 DFT WX
REMD-328 La6SiP2 1 9 triclinic P-1 [2] -0.633 0.244 ML 0.00 0.00 DFT WX
REMD-335 La4SiP3 2 16 triclinic P-1 [2] -1.027 0.339 ML 0.00 0.00 DFT WX
REMD-355 La4SiP2 4 28 triclinic P-1 [2] -1.028 0.100 ML 0.00 0.00 DFT WX
REMD-367 La10Si3P7 2 40 triclinic P-1 [2] -1.206 0.120 ML 0.00 0.00 DFT WX
REMD-392 La32Si3P20 1 55 triclinic P-1 [2] -1.069 0.162 ML 0.00 0.00 DFT WX
REMD-465 La4SiP 2 12 triclinic P-1 [2] -0.561 0.232 ML 0.00 0.00 DFT WX
REMD-477 La4SiP3 2 16 triclinic P-1 [2] -1.058 0.308 ML 0.00 0.00 DFT WX
REMD-444 La4SiP3 2 16 triclinic P-1 [2] -1.107 0.260 ML 0.00 0.00 DFT WX
REMD-475 La8SiP6 1 15 triclinic P-1 [2] -1.197 0.167 ML 0.00 0.00 DFT WX
REMD-435 La10Si2P5 1 17 triclinic P-1 [2] -1.018 0.096 ML 0.00 0.00 DFT WX
REMD-468 La4SiP3 2 16 triclinic P-1 [2] -0.631 0.736 ML 0.00 0.00 DFT WX
REMD-429 La10SiP5 1 16 triclinic P-1 [2] -0.991 0.091 ML 0.00 0.00 DFT WX
REMD-459 La8SiP6 1 15 triclinic P-1 [2] -1.186 0.178 ML 0.00 0.00 DFT WX
REMD-476 La10SiP2 1 13 triclinic P-1 [2] -0.396 0.211 ML 0.00 0.00 DFT WX
REMD-450 La16Si5P 1 22 triclinic P-1 [2] -0.371 0.139 ML 0.00 0.00 DFT WX
REMD-492 La16SiP10 1 27 triclinic P-1 [2] -1.064 0.159 ML 0.00 0.00 DFT WX
REMD-431 La20Si6P13 1 39 triclinic P-1 [2] -1.048 0.235 ML 0.00 0.00 DFT WX
REMD-525 La4SiP2 2 14 triclinic P-1 [2] -1.012 0.116 ML 0.00 0.00 DFT WX
REMD-532 La9SiP2 2 24 triclinic P-1 [2] -0.417 0.241 ML 0.00 0.00 DFT WX
REMD-552 La12Si2P 2 30 triclinic P-1 [2] 7.045 7.470 ML 0.00 0.00 DFT WX
REMD-589 La2SiP 4 16 triclinic P-1 [2] -0.979 0.183 ML 0.00 0.00 DFT WX
REMD-581 La7(SiP2)2 2 26 triclinic P-1 [2] -1.129 0.082 ML 0.00 0.00 DFT WX
REMD-540 La4SiP2 2 14 triclinic P-1 [2] -1.048 0.080 ML 0.00 0.00 DFT WX
REMD-587 La6SiP 4 32 triclinic P-1 [2] -0.454 0.140 ML 0.00 0.00 DFT WX
REMD-675 La2SiP 6 24 triclinic P-1 [2] -0.688 0.474 ML 0.00 0.00 DFT WX
REMD-607 La9SiP4 2 28 triclinic P-1 [2] -0.747 0.266 ML 0.00 0.00 DFT WX
REMD-615 La4SiP 2 12 triclinic P-1 [2] -0.719 0.074 ML 0.00 0.00 DFT WX
REMD-634 La3Si2P 2 12 triclinic P-1 [2] -0.801 0.225 ML 0.00 0.00 DFT WX
REMD-663 La3SiP2 8 48 triclinic P-1 [2] -1.008 0.290 ML 0.00 0.00 DFT WX
REMD-614 La2SiP 6 24 triclinic P-1 [2] -0.866 0.296 ML 0.00 0.00 DFT WX
REMD-655 La6SiP 4 32 triclinic P-1 [2] -0.505 0.090 ML 0.00 0.00 DFT WX
REMD-656 La20Si2P13 1 35 triclinic P-1 [2] -1.183 0.076 ML 0.00 0.00 DFT WX
REMD-695 La12SiP6 1 19 triclinic P-1 [2] -0.864 0.213 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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