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: Zr-Ga-Co (7 entries found)
Displaying 50 entries out of 83 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-6 FeCo5N2 2 16 orthorhombic Cmmm [65] 0.066 0.099 AGA search 1.07 1.26 c 0.68 -0.96 -1.64 . . DFT DOI link
MMD-18 Fe5CoN2 2 16 orthorhombic Cmmm [65] -0.008 0.084 AGA search 1.55 1.77 a -1.37 -0.30 1.07 . . DFT DOI link
MMD-62 FeCo6N 4 32 orthorhombic Cmmm [65] 0.021 0.055 AGA search 1.48 1.63 c 0.51 -0.02 -0.53 . . DFT DOI link
MMD-63 Fe2Co5N 4 32 orthorhombic Cmmm [65] -0.007 0.044 AGA search 1.59 1.74 c 0.08 -0.19 -0.27 . . DFT DOI link
MMD-81 FeCo7N 2 18 orthorhombic Cmmm [65] 0.020 0.049 AGA search 1.40 1.55 a -0.82 -0.80 0.02 . . DFT DOI link
MMD-113 Co3N 4 16 orthorhombic Cmmm [65] 0.109 0.109 AGA search 1.03 1.21 c 0.91 0.04 -0.87 . . DFT DOI link
MMD-128 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.26 0.24 . . DFT DOI link
MMD-143 Co7N 4 32 orthorhombic Cmmm [65] 0.057 0.057 AGA search 1.38 1.53 c 0.18 0.02 -0.16 . . DFT DOI link
MMD-149 Co8N 2 18 orthorhombic Cmmm [65] 0.043 0.043 AGA search 1.30 1.45 b -0.98 -1.50 -0.52 . . DFT DOI link
MMD-178 Fe5N 4 24 orthorhombic Cmmm [65] -0.013 0.032 AGA search 1.92 2.06 a -0.58 -0.74 -0.16 . . DFT MS
MMD-182 Fe7N 4 32 orthorhombic Cmmm [65] -0.011 0.023 AGA search 2.00 2.12 a -0.36 -0.02 0.34 . . DFT MS
MMD-186 Fe5N 4 24 orthorhombic Cmmm [65] -0.013 0.032 AGA search 1.92 2.06 a -0.59 -0.75 -0.16 . . DFT MS
MMD-224 Co3N 2 8 orthorhombic Cmmm [65] 0.110 0.110 AGA search 1.03 1.22 a -0.78 -0.84 -0.05 . . DFT MS
MMD-229 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.53 -0.22 0.30 . . DFT MS
MMD-230 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.52 -0.25 0.27 . . DFT MS
MMD-231 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.52 -0.27 0.25 . . DFT MS
MMD-234 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.50 -0.23 0.27 . . DFT MS
MMD-246 Co8N 2 18 orthorhombic Cmmm [65] 0.044 0.044 AGA search 1.30 1.45 a -0.98 -1.50 -0.52 . . DFT MS
MMD-247 Co8N 2 18 orthorhombic Cmmm [65] 0.044 0.044 AGA search 1.30 1.45 a -0.97 -1.49 -0.52 . . DFT MS
MMD-248 Co8N 2 18 orthorhombic Cmmm [65] 0.044 0.044 AGA search 1.30 1.45 a -0.97 -1.48 -0.50 . . DFT MS
MMD-270 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.27 0.24 . . DFT MS
MMD-277 Co8N 2 18 orthorhombic Cmmm [65] 0.043 0.043 AGA search 1.30 1.45 a -0.98 -1.51 -0.52 . . DFT MS
MMD-303 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.26 0.24 . . DFT MS
MMD-304 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.50 -0.26 0.24 . . DFT MS
MMD-307 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.27 0.24 . . DFT MS
MMD-318 Co8N 2 18 orthorhombic Cmmm [65] 0.043 0.043 AGA search 1.30 1.45 a -0.97 -1.50 -0.53 . . DFT MS
MMD-369 Fe3Co4N 4 32 orthorhombic Cmmm [65] -0.000 0.067 AGA search 1.55 1.72 a -0.67 0.20 0.87 . . DFT MS
MMD-423 FeCo4N 4 24 orthorhombic Cmmm [65] 0.016 0.060 AGA search 1.41 1.57 a -0.17 0.13 0.29 . . DFT MS
MMD-427 FeCo4N 4 24 orthorhombic Cmmm [65] 0.021 0.066 AGA search 1.39 1.56 a -1.23 -0.68 0.55 . . DFT MS
MMD-428 FeCo4N 4 24 orthorhombic Cmmm [65] 0.023 0.067 AGA search 1.39 1.55 a -0.85 0.66 1.51 . . DFT MS
MMD-446 Fe4CoN 2 12 orthorhombic Cmmm [65] -0.013 0.065 AGA search 1.80 1.95 a -1.35 0.23 1.57 . . DFT MS
MMD-469 FeCo6N 4 32 orthorhombic Cmmm [65] 0.021 0.055 AGA search 1.48 1.63 c 0.51 -0.02 -0.53 . . DFT MS
MMD-470 Fe2Co5N 4 32 orthorhombic Cmmm [65] -0.007 0.044 AGA search 1.59 1.74 c 0.08 -0.16 -0.24 . . DFT MS
MMD-472 Fe3Co4N 4 32 orthorhombic Cmmm [65] -0.009 0.059 AGA search 1.62 1.76 c 0.10 -0.41 -0.51 . . DFT MS
MMD-526 Zr2Co12B 2 30 orthorhombic Cmmm [65] -0.150 0.067 AGA search 0.90 0.88 c 0.67 -0.11 -0.78 . . DFT MS
MMD-528 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.19 0.18 -0.01 . . DFT MS
MMD-555 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.185 0.086 AGA search 0.58 0.56 c 0.18 0.17 -0.01 . . DFT MS
MMD-599 Zr2Co8B 1 11 orthorhombic Cmmm [65] -0.229 0.067 AGA search 0.60 0.57 . . . . . . DFT MS
MMD-600 Zr2Co12B 2 30 orthorhombic Cmmm [65] -0.150 0.066 AGA search 0.90 0.88 c 0.69 -0.12 -0.81 . . DFT MS
MMD-609 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.21 0.20 -0.01 . . DFT MS
MMD-610 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.09 0.29 0.20 . . DFT MS
MMD-611 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.25 0.23 -0.02 . . DFT MS
MMD-612 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.21 0.20 -0.01 . . DFT MS
MMD-613 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.086 AGA search 0.58 0.56 c 0.20 0.20 -0.01 . . DFT MS
MMD-614 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.18 0.15 -0.03 . . DFT MS
MMD-615 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.20 0.21 0.00 . . DFT MS
MMD-616 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 a -0.27 -0.03 0.23 . . DFT MS
MMD-617 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.29 0.23 -0.06 . . DFT MS
MMD-618 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 a -0.15 0.06 0.20 . . DFT MS
MMD-619 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.086 AGA search 0.58 0.56 c 0.21 0.24 0.03 . . DFT MS
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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