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 27 entries out of 27 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-131 La5SiP3 2 18 hexagonal P6_3/mcm [193] -1.000 0.227 ML 0.00 0.00 DFT WX
REMD-134 La5SiP3 4 36 monoclinic Pm [6] -1.030 0.196 ML 0.00 0.00 DFT WX
REMD-155 La5SiP3 12 108 trigonal R32 [155] -0.758 0.469 ML 0.00 0.00 DFT WX
REMD-322 La5SiP3 4 36 monoclinic P2_1/c [14] -1.024 0.202 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-377 La5SiP3 1 9 trigonal P3m1 [156] -1.137 0.089 ML 0.00 0.00 DFT WX
REMD-373 La5SiP3 4 36 orthorhombic Pnma [62] -1.132 0.094 ML 0.00 0.00 DFT WX
REMD-360 La5SiP3 4 36 orthorhombic Pnma [62] -1.029 0.197 ML 0.00 0.00 DFT WX
REMD-417 La5SiP3 4 36 orthorhombic Pnnm [58] -1.104 0.123 ML 0.00 0.00 DFT WX
REMD-452 La5SiP3 4 36 orthorhombic Pnma [62] -0.925 0.301 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-529 La5SiP3 4 36 orthorhombic Pnma [62] -0.922 0.304 ML 0.00 0.00 DFT WX
REMD-642 La5SiP3 2 18 monoclinic P2_1 [4] -1.169 0.058 ML 0.00 0.00 DFT WX
REMD-636 La5SiP3 6 54 hexagonal P6_3/m [176] -0.983 0.244 ML 0.00 0.00 DFT WX
REMD-688 La5SiP3 4 36 orthorhombic Pnma [62] -0.941 0.286 ML 0.00 0.00 DFT WX
REMD-677 La5SiP3 4 36 orthorhombic Pnma [62] -0.972 0.254 ML 0.00 0.00 DFT WX
REMD-609 La5SiP3 4 36 monoclinic P2_1/c [14] -0.888 0.338 ML 0.00 0.00 DFT WX
REMD-678 La5SiP3 2 18 orthorhombic Cmcm [63] -1.224 0.002 ML 0.00 0.00 DFT WX
REMD-593 La5SiP3 4 36 orthorhombic Cmcm [63] -0.927 0.299 ML 0.00 0.00 DFT WX
REMD-600 La5SiP3 4 36 monoclinic P2_1/c [14] -0.949 0.277 ML 0.00 0.00 DFT WX
REMD-664 La5SiP3 4 36 orthorhombic Pnma [62] -1.127 0.100 ML 0.00 0.00 DFT WX
REMD-687 La5SiP3 4 36 monoclinic P2_1/c [14] -1.043 0.183 ML 0.00 0.00 DFT WX
REMD-723 La5SiP3 6 54 monoclinic Cm [8] -0.989 0.237 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-760 La5SiP3 2 18 monoclinic P2_1/m [11] -1.016 0.210 ML 0.00 0.00 DFT WX
REMD-732 La5SiP3 4 36 orthorhombic Pnma [62] -1.133 0.094 ML 0.00 0.00 DFT WX
REMD-771 La5SiP3 4 36 monoclinic C2/m [12] -1.149 0.077 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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