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 60 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-1 La3SiP 4 20 monoclinic C2/m [12] -0.750 0.201 ML 0.00 0.00 DFT WX
REMD-18 La5SiP4 2 20 monoclinic C2/m [12] -0.972 0.435 ML 0.00 0.00 DFT WX
REMD-40 La22Si4P11 2 74 monoclinic C2/m [12] -1.060 0.048 ML 0.00 0.00 DFT WX
REMD-75 La4SiP2 2 14 monoclinic C2/m [12] -0.649 0.479 ML 0.00 0.00 DFT WX
REMD-42 La17Si2P 2 40 monoclinic C2/m [12] -0.136 0.182 ML 0.00 0.00 DFT WX
REMD-73 La20SiP14 2 70 monoclinic C2/m [12] -1.232 0.071 ML 0.00 0.00 DFT WX
REMD-103 La5SiP4 2 20 monoclinic C2/m [12] -1.321 0.086 ML 0.00 0.00 DFT WX
REMD-112 La3Si2P 4 24 monoclinic C2/m [12] -0.892 0.134 ML 0.00 0.00 DFT WX
REMD-154 La6SiP4 4 44 monoclinic C2/m [12] -0.984 0.305 ML 0.00 0.00 DFT WX
REMD-169 La12Si3P7 2 44 monoclinic C2/m [12] -1.121 0.099 ML 0.00 0.00 DFT WX
REMD-159 La8Si2P5 2 30 monoclinic C2/m [12] -1.191 0.068 ML 0.00 0.00 DFT WX
REMD-189 La10Si3P7 2 40 monoclinic C2/m [12] -1.203 0.123 ML 0.00 0.00 DFT WX
REMD-197 La10SiP2 2 26 monoclinic C2/m [12] -0.360 0.248 ML 0.00 0.00 DFT WX
REMD-209 La9Si6P 2 32 monoclinic C2/m [12] -0.622 0.159 ML 0.00 0.00 DFT WX
REMD-221 La7SiP4 4 48 monoclinic C2/m [12] -1.082 0.099 ML 0.00 0.00 DFT WX
REMD-231 La5SiP4 2 20 monoclinic C2/m [12] -0.973 0.434 ML 0.00 0.00 DFT WX
REMD-217 La12Si2P9 2 46 monoclinic C2/m [12] -1.332 0.036 ML 0.00 0.00 DFT WX
REMD-314 La7SiP4 4 48 monoclinic C2/m [12] -1.086 0.096 ML 0.00 0.00 DFT WX
REMD-251 La4SiP3 2 16 monoclinic C2/m [12] -1.258 0.108 ML 0.00 0.00 DFT WX
REMD-277 La11SiP4 2 32 monoclinic C2/m [12] -0.789 0.097 ML 0.00 0.00 DFT WX
REMD-280 La5SiP4 4 40 monoclinic C2/m [12] -1.324 0.083 ML 0.00 0.00 DFT WX
REMD-244 La13Si3P8 2 48 monoclinic C2/m [12] -1.159 0.090 ML 0.00 0.00 DFT WX
REMD-291 La8SiP5 1 14 monoclinic C2/m [12] -1.070 0.167 ML 0.00 0.00 DFT WX
REMD-296 La5SiP4 2 20 monoclinic C2/m [12] -1.000 0.407 ML 0.00 0.00 DFT WX
REMD-336 La4SiP2 2 14 monoclinic C2/m [12] -1.021 0.107 ML 0.00 0.00 DFT WX
REMD-340 La16SiP11 2 56 monoclinic C2/m [12] -1.220 0.072 ML 0.00 0.00 DFT WX
REMD-333 La9Si3P5 4 68 monoclinic C2/m [12] -0.911 0.288 ML 0.00 0.00 DFT WX
REMD-317 La5SiP3 12 108 monoclinic C2/m [12] -1.144 0.082 ML 0.00 0.00 DFT WX
REMD-406 La9SiP6 2 32 monoclinic C2/m [12] -0.991 0.288 ML 0.00 0.00 DFT WX
REMD-453 La30Si11P19 2 120 monoclinic C2/m [12] -1.122 0.149 ML 0.00 0.00 DFT WX
REMD-479 La8SiP4 2 26 monoclinic C2/m [12] -1.004 0.087 ML 0.00 0.00 DFT WX
REMD-448 La7(SiP2)2 2 26 monoclinic C2/m [12] -1.127 0.083 ML 0.00 0.00 DFT WX
REMD-428 La2SiP 4 16 monoclinic C2/m [12] -1.061 0.101 ML 0.00 0.00 DFT WX
REMD-461 La4SiP3 2 16 monoclinic C2/m [12] -1.240 0.127 ML 0.00 0.00 DFT WX
REMD-518 La13(SiP4)2 1 23 monoclinic C2/m [12] -1.170 0.063 ML 0.00 0.00 DFT WX
REMD-572 La9SiP6 2 32 monoclinic C2/m [12] -1.229 0.050 ML 0.00 0.00 DFT WX
REMD-562 La3SiP2 4 24 monoclinic C2/m [12] -1.153 0.145 ML 0.00 0.00 DFT WX
REMD-512 La8SiP6 2 30 monoclinic C2/m [12] -1.259 0.105 ML 0.00 0.00 DFT WX
REMD-564 La19Si3P10 2 64 monoclinic C2/m [12] -0.927 0.206 ML 0.00 0.00 DFT WX
REMD-583 La18Si3P11 2 64 monoclinic C2/m [12] -1.078 0.153 ML 0.00 0.00 DFT WX
REMD-546 La19Si3P10 2 64 monoclinic C2/m [12] -0.966 0.167 ML 0.00 0.00 DFT WX
REMD-627 La2SiP 12 48 monoclinic C2/m [12] -0.825 0.337 ML 0.00 0.00 DFT WX
REMD-682 La3SiP2 4 24 monoclinic C2/m [12] -1.020 0.279 ML 0.00 0.00 DFT WX
REMD-598 La4SiP3 2 16 monoclinic C2/m [12] -0.924 0.442 ML 0.00 0.00 DFT WX
REMD-671 La7SiP4 2 24 monoclinic C2/m [12] -1.092 0.090 ML 0.00 0.00 DFT WX
REMD-696 La6SiP2 2 18 monoclinic C2/m [12] -0.774 0.103 ML 0.00 0.00 DFT WX
REMD-697 La4SiP2 2 14 monoclinic C2/m [12] -0.971 0.157 ML 0.00 0.00 DFT WX
REMD-729 La5SiP3 2 18 monoclinic C2/m [12] -1.090 0.137 ML 0.00 0.00 DFT WX
REMD-731 La3SiP2 4 24 monoclinic C2/m [12] -1.054 0.245 ML 0.00 0.00 DFT WX
REMD-737 La4SiP2 4 28 monoclinic C2/m [12] -0.998 0.130 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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