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 794 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-11 La4SiP3 2 16 orthorhombic Imm2 [44] -1.046 0.320 ML 0.00 0.00 DFT WX
REMD-32 La4SiP3 2 16 hexagonal P6_3mc [186] -1.080 0.287 ML 0.00 0.00 DFT WX
REMD-2 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.027 0.340 ML 0.00 0.00 DFT WX
REMD-1 La3SiP 4 20 monoclinic C2/m [12] -0.750 0.201 ML 0.00 0.00 DFT WX
REMD-5 La9SiP2 4 48 triclinic P1 [1] -0.604 0.054 ML 0.00 0.00 DFT WX
REMD-7 La4SiP2 2 14 monoclinic Cm [8] -1.007 0.121 ML 0.00 0.00 DFT WX
REMD-3 La2SiP 2 8 tetragonal I-4m2 [119] -0.704 0.458 ML 0.00 0.00 DFT WX
REMD-17 La19SiP12 2 64 hexagonal P6_3/mmc [194] -1.002 0.227 ML 0.00 0.00 DFT WX
REMD-27 La6Si2P3 4 44 orthorhombic Pnma [62] -0.828 0.317 ML 0.00 0.00 DFT WX
REMD-30 La9SiP8 4 72 orthorhombic Cmcm [63] -0.958 0.522 ML 0.00 0.00 DFT WX
REMD-15 La6Si3P 2 20 orthorhombic Amm2 [38] -0.640 0.158 ML 0.00 0.00 DFT WX
REMD-16 La5SiP4 2 20 orthorhombic Pmmn [59] -0.834 0.573 ML 0.00 0.00 DFT WX
REMD-21 La6SiP3 2 20 triclinic P-1 [2] -0.977 0.127 ML 0.00 0.00 DFT WX
REMD-36 La6SiP2 4 36 monoclinic Pm [6] -0.748 0.130 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-14 La4SiP2 4 28 orthorhombic Imma [74] -0.936 0.192 ML 0.00 0.00 DFT WX
REMD-24 La4SiP3 1 8 orthorhombic Pmm2 [25] -1.044 0.323 ML 0.00 0.00 DFT WX
REMD-35 La12Si3P7 2 44 orthorhombic Pmn2_1 [31] -1.100 0.119 ML 0.00 0.00 DFT WX
REMD-38 La15Si4P 1 20 tetragonal P4/mmm [123] -0.309 0.170 ML 0.00 0.00 DFT WX
REMD-13 La9SiP6 2 32 tetragonal I4/m [87] -0.978 0.301 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-20 La7SiP6 1 14 triclinic P1 [1] -1.008 0.446 ML 0.00 0.00 DFT WX
REMD-37 La6SiP3 2 20 monoclinic Cm [8] -1.011 0.093 ML 0.00 0.00 DFT WX
REMD-28 La8Si3P4 2 30 monoclinic Cm [8] -0.976 0.174 ML 0.00 0.00 DFT WX
REMD-8 La11SiP8 2 40 orthorhombic Pbam [55] -1.217 0.120 ML 0.00 0.00 DFT WX
REMD-26 La3SiP 4 20 orthorhombic Pnma [62] -0.847 0.104 ML 0.00 0.00 DFT WX
REMD-33 La3Si2P 1 6 hexagonal P6/mmm [191] 0.095 1.121 ML 0.00 0.00 DFT WX
REMD-4 La12Si3P 1 16 hexagonal P-6m2 [187] -0.313 0.186 ML 0.00 0.00 DFT WX
REMD-19 La6SiP4 1 11 hexagonal P6/mmm [191] -0.705 0.585 ML 0.00 0.00 DFT WX
REMD-29 La3SiP2 4 24 orthorhombic Pnma [62] -1.088 0.211 ML 0.00 0.00 DFT WX
REMD-39 La4SiP3 2 16 orthorhombic Amm2 [38] -0.749 0.617 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-6 La32Si3P20 1 55 triclinic P-1 [2] -1.114 0.116 ML 0.00 0.00 DFT WX
REMD-23 La7(SiP2)2 2 26 monoclinic P2_1/m [11] -1.087 0.123 ML 0.00 0.00 DFT WX
REMD-9 La4SiP3 3 24 trigonal R-3m [166] -1.276 0.090 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-31 La3SiP 3 15 trigonal R3m [160] -0.792 0.158 ML 0.00 0.00 DFT WX
REMD-22 La2SiP 3 12 trigonal R-3m [166] -0.971 0.192 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-34 La16SiP9 4 104 orthorhombic Ama2 [40] -0.963 0.187 ML 0.00 0.00 DFT WX
REMD-45 La2SiP 7 28 tetragonal P4/mmm [123] -0.974 0.188 ML 0.00 0.00 DFT WX
REMD-65 La2SiP 4 16 orthorhombic Pmn2_1 [31] -0.763 0.400 ML 0.00 0.00 DFT WX
REMD-44 La12Si2P 3 45 trigonal R-3m [166] -0.226 0.198 ML 0.00 0.00 DFT WX
REMD-64 La7SiP4 2 24 monoclinic Cm [8] -1.098 0.083 ML 0.00 0.00 DFT WX
REMD-71 La10SiP4 2 30 orthorhombic Cmmm [65] -0.672 0.274 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-69 La20Si7P3 2 60 triclinic P1 [1] -0.502 0.189 ML 0.00 0.00 DFT WX
REMD-55 La2SiP 2 8 hexagonal P6_3/mmc [194] -0.858 0.305 ML 0.00 0.00 DFT WX
REMD-76 La8SiP5 4 56 monoclinic P2_1/c [14] -1.148 0.089 ML 0.00 0.00 DFT WX
REMD-41 La6SiP2 1 9 tetragonal P4/mmm [123] -0.229 0.648 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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