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 25 entries out of 25 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-54 La8SiP6 1 15 triclinic P1 [1] -1.111 0.253 ML 0.00 0.00 DFT WX
REMD-114 La8SiP6 2 30 hexagonal P6_3cm [185] -0.934 0.430 ML 0.00 0.00 DFT WX
REMD-80 La8SiP6 2 30 monoclinic Cm [8] -1.060 0.304 ML 0.00 0.00 DFT WX
REMD-175 La8SiP6 2 30 orthorhombic Amm2 [38] -1.326 0.039 ML 0.00 0.00 DFT WX
REMD-208 La8SiP6 4 60 monoclinic Cc [9] -1.086 0.278 ML 0.00 0.00 DFT WX
REMD-207 La8SiP6 1 15 triclinic P-1 [2] -1.087 0.278 ML 0.00 0.00 DFT WX
REMD-306 La8SiP6 2 30 triclinic P-1 [2] -1.093 0.271 ML 0.00 0.00 DFT WX
REMD-266 La8SiP6 1 15 triclinic P1 [1] -1.077 0.288 ML 0.00 0.00 DFT WX
REMD-439 La8SiP6 1 15 triclinic P1 [1] -1.091 0.273 ML 0.00 0.00 DFT WX
REMD-473 La8SiP6 3 45 trigonal R-3 [148] -1.196 0.169 ML 0.00 0.00 DFT WX
REMD-475 La8SiP6 1 15 triclinic P-1 [2] -1.197 0.167 ML 0.00 0.00 DFT WX
REMD-459 La8SiP6 1 15 triclinic P-1 [2] -1.186 0.178 ML 0.00 0.00 DFT WX
REMD-506 La8SiP6 2 30 triclinic P1 [1] -1.133 0.231 ML 0.00 0.00 DFT WX
REMD-501 La8SiP6 1 15 trigonal P-3 [147] -1.136 0.229 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-563 La8SiP6 2 30 orthorhombic Pmn2_1 [31] -0.804 0.560 ML 0.00 0.00 DFT WX
REMD-537 La8SiP6 6 90 hexagonal P6_3cm [185] -0.720 0.644 ML 0.00 0.00 DFT WX
REMD-517 La8SiP6 4 60 orthorhombic Pbcn [60] -1.306 0.058 ML 0.00 0.00 DFT WX
REMD-706 La8SiP6 3 45 trigonal R-3 [148] -0.865 0.499 ML 0.00 0.00 DFT WX
REMD-709 La8SiP6 1 15 triclinic P-1 [2] -1.109 0.255 ML 0.00 0.00 DFT WX
REMD-725 La8SiP6 3 45 triclinic P-1 [2] -1.078 0.286 ML 0.00 0.00 DFT WX
REMD-712 La8SiP6 1 15 triclinic P1 [1] -1.074 0.290 ML 0.00 0.00 DFT WX
REMD-759 La8SiP6 4 60 orthorhombic Pna2_1 [33] -166.121 0 (stable) ML 0.00 0.00 DFT WX
REMD-756 La8SiP6 2 30 monoclinic C2 [5] -1.196 0.168 ML 0.00 0.00 DFT WX
REMD-775 La8SiP6 1 15 hexagonal P-6 [174] -1.131 0.234 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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