Database statistics:

A total of 3,826 entries, including 300+ Fe-based rare-earth-free magnets discovered through our adaptive genetic algorithm (AGA) searches, are registered in our database. Data statistics are summarized here.

Phase diagrams:

Binary phases: Fe-N (38 entries), Fe-S (45 entries), Fe-Si (47 entries), Co-N (183 entries), Zr-Co (42 entries), among others.
Ternary phases: Fe-Co-N (272 entries), Fe-Co-S (34 entries), Zr-Co-B (50 entries), Zr-Co-C (55 entries), Zr-Co-N (79 entries), among others.

Benchmark test:

Benchmark results are summarized here, where we compare theoretical and experimental values.
random selection: Fe-Co-N (272 entries found)
Displaying 8 entries out of 8 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) Magnetic easy axis Magnetic anisotropy constants:
Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3)		 Curie temperature, TC (K) Methods References
MMD-1366 Co3Pt 3 12 trigonal R-3m [166] 0.050 0.141 MP 1.37 1.28 c 1.89 . . . . DFT mp-1226450
MMD-1355 CoPt 3 6 trigonal R-3m [166] -0.016 0.064 MP 1.09 0.93 c 10.30 . . . . DFT mp-1225998
MMD-1364 Co3Pt 1 4 hexagonal P-6m2 [187] 0.036 0.127 MP 1.37 1.28 c 3.30 . . . . DFT mp-1226436
MMD-1369 CoPt2 4 12 cubic Pa-3 [205] 0.535 0.598 MP 0.97 0.69 . . . . . . DFT mp-1245822
MMD-1361 CoPt3 3 12 trigonal R-3m [166] -0.044 0.011 MP 0.71 0.56 c 5.23 . . . . DFT mp-1226089
MMD-1446 CoPt 1 2 tetragonal P4/mmm [123] -0.080 0 (stable) MP 1.15 0.98 c 4.34 . . . . DFT mp-949
MMD-1443 CoPt3 1 4 cubic Pm-3m [221] -0.054 0 (stable) MP 0.75 0.59 a . . . 0.08 . DFT mp-922
MMD-1441 Co3Pt 2 8 hexagonal P6_3/mmc [194] -0.091 0 (stable) MP 1.42 1.35 ab plane -2.03 . . . . DFT mp-865193
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.
  2. Magnetic anisotropy constants:
    Magnetic anisotropy constant, Ka-c, is defined as Ka-c = Ea-Ec, where Ea and Ec are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, Kb-c and Kb-a are defined as Kb-c = Eb-Ec and Kb-a = Eb-Ea, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as Kd-a = Ed-Ea, where Ed is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.
Collaborative PIs:
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