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: Ga-Fe-N (8 entries found)
Displaying 9 entries out of 9 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-2138 CrFe3N 1 5 cubic Pm-3m [221] 0.176 . MP 1.63 1.72 . . . . . . DFT mp-1206130
MMD-2285 Cr2Fe9N8 2 38 monoclinic C2/m [12] 0.099 . MP 0.39 0.48 . . . . . . DFT mp-1245508
MMD-2302 Cr2Fe3N4 4 36 monoclinic C2/c [15] -0.063 . MP 0.38 0.47 . . . . . . DFT mp-1246113
MMD-2314 Cr(FeN)3 2 14 hexagonal P6_3/mmc [194] -0.036 . MP 0.89 0.98 . . . . . . DFT mp-1246664
MMD-2308 CrFeN2 2 8 hexagonal P6_3/mmc [194] -0.073 . MP 0.54 0.76 . . . . . . DFT mp-1246373
MMD-2294 CrFeN2 16 64 orthorhombic Pbca [61] -0.065 . MP 0.02 0.02 . . . . . . DFT mp-1245864
MMD-2284 CrFe2N3 4 24 orthorhombic Cmc2_1 [36] -0.157 . MP 0.16 0.20 . . . . . . DFT mp-1245504
MMD-2320 Cr8Fe3N8 2 38 monoclinic C2/m [12] -0.186 . MP 0.39 0.48 . . . . . . DFT mp-1246813
MMD-2283 CrFe2N3 8 48 monoclinic C2/c [15] 0.030 . MP 0.20 0.26 . . . . . . DFT mp-1245478
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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