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: Nb-Cr (11 entries found)
Displaying 50 entries out of 286 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-7 FeCo2N 4 16 orthorhombic C222_1 [20] 0.016 0.083 AGA search 0.99 1.17 a -1.63 -0.46 1.17 . . DFT DOI link
MMD-1 Fe 2 2 cubic Im-3m [229] 0.000 0 (stable) bcc Fe 2.23 2.18 a 0.00 0.00 0.00 0.01 953.2 DFT mp-13
MMD-13 Fe2CoN 4 16 monoclinic C2 [5] -0.028 0.073 AGA search 1.28 1.50 a -1.36 -1.30 0.06 . . DFT DOI link
MMD-16 Fe5CoN2 2 16 monoclinic C2 [5] -0.047 0.045 AGA search 1.42 1.65 a -1.08 -0.48 0.60 . . DFT DOI link
MMD-21 FeCo3N 1 5 cubic Pm-3m [221] -0.004 0.049 AGA search 1.48 1.66 a . . . 0.00 . DFT DOI link
MMD-23 Fe3Co5N2 1 10 orthorhombic Pmmm [47] -0.024 0.043 AGA search 1.55 1.73 a -0.07 -0.07 0.01 . . DFT DOI link
MMD-28 Fe5Co3N2 1 10 orthorhombic Pmmm [47] -0.038 0.056 AGA search 1.65 1.82 a -0.62 -0.75 -0.13 . . 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-3 Ni 4 4 cubic Fm-3m [225] 0.000 0 (stable) fcc Ni 0.65 0.68 a 0.00 0.00 0.00 0.00 401.8 DFT mp-23
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-104 Co2N 4 12 orthorhombic Cmcm [63] 0.098 0.098 AGA search 0.34 0.40 a -1.11 -0.14 0.96 . . DFT DOI link
MMD-117 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.54 . . 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-133 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT DOI link
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-266 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.53 . . DFT MS
MMD-410 Fe5CoN2 2 16 monoclinic C2 [5] -0.047 0.045 AGA search 1.42 1.65 a -1.08 -0.47 0.60 . . 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-176 Fe4N 1 5 cubic Pm-3m [221] -0.037 0.017 AGA search 1.98 2.12 a . . . 0.00 . DFT MS
MMD-191 Fe3Ge 4 16 cubic Fm-3m [225] -0.102 0.000 AGA search 1.36 1.36 a . . . 0.00 . DFT MS
MMD-225 Co4N 2 10 monoclinic P2_1/c [14] 0.069 0.069 AGA search 0.93 1.08 a -1.26 -0.68 0.58 . . 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-339 Fe2CoN 4 16 monoclinic C2 [5] -0.028 0.073 AGA search 1.28 1.50 a -1.36 -1.30 0.06 . . 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-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-241 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.23 1.39 a -0.52 -0.38 0.14 . . DFT MS
MMD-250 Co4N 2 10 monoclinic P2_1/c [14] 0.097 0.097 AGA search 0.87 1.08 a -1.04 -0.80 0.24 . . DFT MS
MMD-264 Co8N 4 36 cubic Fm-3m [225] 0.046 0.046 AGA search 1.24 1.45 a . . . 0.00 . 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-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-252 Co4N 2 10 orthorhombic P2_12_12 [18] 0.113 0.113 AGA search 0.83 1.04 a -0.81 -0.29 0.52 . . 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-342 FeCo2N 4 16 orthorhombic C222_1 [20] 0.016 0.083 AGA search 0.99 1.17 a -1.63 -0.46 1.17 . . DFT MS
MMD-453 Fe3Co3N 2 14 orthorhombic Pmmm [47] -0.019 0.058 AGA search 1.59 1.74 a -0.70 0.01 0.71 . . DFT MS
MMD-146 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 a . . . 0.00 . DFT DOI link
MMD-181 Fe7N 4 32 orthorhombic Cmcm [63] -0.013 0.021 AGA search 1.99 2.13 a -0.01 0.20 0.22 . . 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-245 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.23 1.39 a -0.52 -0.37 0.15 . . DFT MS
MMD-147 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.23 1.39 a -0.54 -0.36 0.17 . . DFT DOI link
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-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-449 Fe4CoN 4 24 orthorhombic Cmcm [63] -0.010 0.068 AGA search 1.71 1.88 a -0.02 -0.82 -0.80 . . DFT MS
MMD-458 Fe4Co2N 2 14 orthorhombic Pmmm [47] -0.016 0.069 AGA search 1.74 1.89 a -0.52 -1.19 -0.67 . . DFT MS
MMD-172 Fe8N 4 36 cubic Fm-3m [225] 0.061 0.091 AGA search 1.96 2.07 a . . . 0.01 . DFT MS
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-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-274 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-294 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.23 -0.67 0.56 . . DFT MS
MMD-316 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.23 1.39 a -0.53 -0.36 0.17 . . 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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