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 63 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-14 La4SiP2 4 28 orthorhombic Imma [74] -0.936 0.192 ML 0.00 0.00 DFT WX
REMD-12 La4SiP2 4 28 orthorhombic Cccm [66] -0.937 0.191 ML 0.00 0.00 DFT WX
REMD-74 La4SiP2 4 28 orthorhombic Pnma [62] -1.091 0.037 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-132 La4SiP2 2 14 tetragonal I-4m2 [119] -1.043 0.085 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-78 La4SiP2 6 42 triclinic P1 [1] -0.980 0.148 ML 0.00 0.00 DFT WX
REMD-111 La4SiP2 3 21 hexagonal P-62m [189] -0.970 0.158 ML 0.00 0.00 DFT WX
REMD-115 La4SiP2 4 28 orthorhombic Cmcm [63] -0.540 0.588 ML 0.00 0.00 DFT WX
REMD-143 La4SiP2 4 28 monoclinic P2_1/c [14] -1.024 0.104 ML 0.00 0.00 DFT WX
REMD-125 La4SiP2 3 21 trigonal R-3m [166] -0.892 0.236 ML 0.00 0.00 DFT WX
REMD-102 La4SiP2 4 28 orthorhombic Fmmm [69] -0.645 0.483 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-86 La4SiP2 4 28 orthorhombic Pnma [62] -1.020 0.108 ML 0.00 0.00 DFT WX
REMD-98 La4SiP2 2 14 tetragonal I422 [97] -0.877 0.251 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-153 La4SiP2 4 28 monoclinic C2/c [15] -0.802 0.326 ML 0.00 0.00 DFT WX
REMD-158 La4SiP2 4 28 orthorhombic Pnma [62] -0.995 0.133 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-210 La4SiP2 10 70 monoclinic Cm [8] -1.002 0.126 ML 0.00 0.00 DFT WX
REMD-292 La4SiP2 1 7 tetragonal P-42m [111] -0.856 0.272 ML 0.00 0.00 DFT WX
REMD-242 La4SiP2 3 21 trigonal R3m [160] -1.022 0.106 ML 0.00 0.00 DFT WX
REMD-276 La4SiP2 2 14 orthorhombic Pbam [55] -1.019 0.109 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-336 La4SiP2 2 14 monoclinic C2/m [12] -1.021 0.107 ML 0.00 0.00 DFT WX
REMD-345 La4SiP2 4 28 orthorhombic Cmc2_1 [36] -1.095 0.033 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-355 La4SiP2 4 28 triclinic P-1 [2] -1.028 0.100 ML 0.00 0.00 DFT WX
REMD-372 La4SiP2 8 56 orthorhombic Pban [50] -0.916 0.212 ML 0.00 0.00 DFT WX
REMD-385 La4SiP2 8 56 orthorhombic Pca2_1 [29] -1.045 0.083 ML 0.00 0.00 DFT WX
REMD-405 La4SiP2 1 7 monoclinic P2 [3] -0.636 0.492 ML 0.00 0.00 DFT WX
REMD-407 La4SiP2 2 14 monoclinic P2_1/m [11] -0.741 0.387 ML 0.00 0.00 DFT WX
REMD-440 La4SiP2 4 28 orthorhombic C222_1 [20] -0.794 0.334 ML 0.00 0.00 DFT WX
REMD-446 La4SiP2 3 21 trigonal R-3m [166] -0.967 0.161 ML 0.00 0.00 DFT WX
REMD-496 La4SiP2 1 7 monoclinic P2/m [10] -1.031 0.097 ML 0.00 0.00 DFT WX
REMD-458 La4SiP2 4 28 orthorhombic Pnma [62] -1.074 0.054 ML 0.00 0.00 DFT WX
REMD-441 La4SiP2 16 112 tetragonal I-42d [122] -0.907 0.221 ML 0.00 0.00 DFT WX
REMD-489 La4SiP2 3 21 trigonal R3m [160] -1.014 0.114 ML 0.00 0.00 DFT WX
REMD-466 La4SiP2 4 28 orthorhombic Pnma [62] -0.914 0.214 ML 0.00 0.00 DFT WX
REMD-521 La4SiP2 1 7 tetragonal P4mm [99] -1.018 0.110 ML 0.00 0.00 DFT WX
REMD-530 La4SiP2 8 56 cubic Fd-3m [227] -0.920 0.208 ML 0.00 0.00 DFT WX
REMD-539 La4SiP2 4 28 orthorhombic Pnma [62] -1.059 0.069 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-540 La4SiP2 2 14 triclinic P-1 [2] -1.048 0.080 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-645 La4SiP2 4 28 tetragonal I-42d [122] -1.109 0.019 ML 0.00 0.00 DFT WX
REMD-646 La4SiP2 4 28 monoclinic P2_1/c [14] -0.646 0.482 ML 0.00 0.00 DFT WX
REMD-654 La4SiP2 8 56 monoclinic P2_1/c [14] -0.946 0.182 ML 0.00 0.00 DFT WX
REMD-674 La4SiP2 2 14 orthorhombic Pbam [55] -0.795 0.333 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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