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: Co-Pt (8 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-2277 Ga2FeN3 4 24 orthorhombic Cmc2_1 [36] -0.083 . MP 0.80 0.79 b 0.65 -1.00 -1.64 . . DFT mp-1245395
MMD-2249 GaFe19N5 1 25 tetragonal P4/m [83] -0.055 . MP 1.71 1.88 ab plane -0.28 . . . . DFT mp-1225232
MMD-2159 GaFe3N 1 5 cubic Pm-3m [221] -0.145 . MP 0.96 1.07 a . . . 0.00 . DFT mp-1212637
MMD-2236 GaFe7N2 4 40 cubic Fm-3m [225] -0.062 . MP 1.11 1.27 <111> . . . -0.00 . DFT mp-1224930
MMD-2307 GaFeN2 4 16 tetragonal I-42d [122] 0.046 . MP 0.08 0.09 . . . . . . DFT mp-1246352
MMD-2310 GaFeN2 4 16 orthorhombic Pna2_1 [33] 0.064 . MP 0.00 0.00 . . . . . . DFT mp-1246475
MMD-2281 GaFeN2 16 64 orthorhombic Pbca [61] 0.084 . MP 0.41 0.41 . . . . . . DFT mp-1245433
MMD-2282 GaFe2N3 4 24 orthorhombic Cmc2_1 [36] 0.063 . MP 0.00 0.00 . . . . . . DFT mp-1245459
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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: