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-Si (47 entries found)
Displaying 15 entries out of 15 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-1895 GaCoN2 4 16 orthorhombic Pna2_1 [33] 0.147 . MP 0.11 0.12 . . . . . . DFT mp-1245681
MMD-1905 ZnCoN2 4 16 orthorhombic Pna2_1 [33] 0.268 . MP 0.00 0.00 . . . . . . DFT mp-1245979
MMD-1913 CoGeN2 4 16 orthorhombic Pna2_1 [33] 0.210 . MP 0.75 0.76 . . . . . . DFT mp-1246231
MMD-1923 AlCoN2 4 16 orthorhombic Pna2_1 [33] -0.336 . MP 0.03 0.04 . . . . . . DFT mp-1246670
MMD-2291 AlFeN2 4 16 orthorhombic Pna2_1 [33] -0.419 . MP 0.01 0.01 . . . . . . DFT mp-1245637
MMD-2310 GaFeN2 4 16 orthorhombic Pna2_1 [33] 0.064 . MP 0.00 0.00 . . . . . . DFT mp-1246475
MMD-2938 MnCrN2 4 16 orthorhombic Pna2_1 [33] -0.269 . MP 0.03 0.04 . . . . . . DFT mp-1245441
MMD-2944 MnZnN2 4 16 orthorhombic Pna2_1 [33] -0.047 . MP 0.24 0.26 . . . . . . DFT mp-1245537
MMD-2973 MnVN2 4 16 orthorhombic Pna2_1 [33] -0.516 . MP 0.60 0.66 . . . . . . DFT mp-1246419
MMD-3020 MnGeN2 4 16 orthorhombic Pna2_1 [33] -0.014 . MP 1.25 1.18 . . . . . . DFT mp-20692
MMD-3037 MnSiN2 4 16 orthorhombic Pna2_1 [33] -0.606 . MP 1.25 1.31 . . . . . . DFT mp-3606
MMD-3331 NiGeN2 4 16 orthorhombic Pna2_1 [33] 0.244 . MP 0.49 0.52 . . . . . . DFT mp-1245842
MMD-3333 SiNiN2 4 16 orthorhombic Pna2_1 [33] -0.367 . MP 0.50 0.57 . . . . . . DFT mp-1245962
MMD-3631 CrN2 4 12 orthorhombic Pna2_1 [33] 0.093 0.446 MP 0.00 0.00 . . . . . . DFT mp-1096913
MMD-3815 MnPtN2 4 16 orthorhombic Pna2_1 [33] 0.246 . MP 0.23 0.24 . . . . . . DFT mp-1245489
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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