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 18 entries out of 18 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-37 La6SiP3 2 20 monoclinic Cm [8] -1.011 0.093 ML 0.00 0.00 DFT WX
REMD-48 La6SiP3 1 10 monoclinic Pm [6] -0.712 0.392 ML 0.00 0.00 DFT WX
REMD-128 La6SiP3 2 20 orthorhombic Cmmm [65] 1.852 2.956 ML 0.00 0.00 DFT WX
REMD-190 La6SiP3 2 20 orthorhombic Amm2 [38] -1.021 0.083 ML 0.00 0.00 DFT WX
REMD-259 La6SiP3 2 20 hexagonal P6_3/mcm [193] -0.827 0.277 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-253 La6SiP3 4 40 orthorhombic Cmc2_1 [36] -0.929 0.175 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-332 La6SiP3 4 40 monoclinic Cm [8] -0.892 0.212 ML 0.00 0.00 DFT WX
REMD-348 La6SiP3 2 20 monoclinic P2_1/m [11] -1.017 0.087 ML 0.00 0.00 DFT WX
REMD-399 La6SiP3 2 20 orthorhombic Pmc2_1 [26] -1.021 0.083 ML 0.00 0.00 DFT WX
REMD-416 La6SiP3 1 10 monoclinic C2 [5] -0.977 0.127 ML 0.00 0.00 DFT WX
REMD-505 La6SiP3 2 20 monoclinic P2_1/m [11] -0.912 0.192 ML 0.00 0.00 DFT WX
REMD-511 La6SiP3 2 20 monoclinic P2_1/m [11] -1.057 0.047 ML 0.00 0.00 DFT WX
REMD-629 La6SiP3 4 40 orthorhombic Pnma [62] -0.686 0.418 ML 0.00 0.00 DFT WX
REMD-596 La6SiP3 4 40 orthorhombic Pnnm [58] -1.012 0.092 ML 0.00 0.00 DFT WX
REMD-679 La6SiP3 3 30 trigonal R3m [160] -1.001 0.103 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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