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: Zn-Co-N (4 entries found)
Displaying 50 entries out of 127 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-4 FeCo5N2 2 16 monoclinic C2 [5] 0.040 0.073 AGA search 0.80 0.95 b -0.29 -0.34 -0.05 . . DFT DOI link
MMD-8 FeCo2N 4 16 monoclinic Cc [9] 0.018 0.084 AGA search 0.92 1.09 b -0.83 -0.98 -0.15 . . DFT DOI link
MMD-14 Fe2CoN 4 16 orthorhombic Cmcm [63] -0.009 0.092 AGA search 1.50 1.72 b 1.01 -1.80 -2.81 . . DFT DOI link
MMD-108 Co2N 2 6 orthorhombic Pmma [51] 0.149 0.149 AGA search 0.52 0.65 b 0.03 -0.41 -0.43 . . DFT DOI link
MMD-111 Co3N 4 16 orthorhombic Cmcm [63] 0.097 0.097 AGA search 0.59 0.69 b -0.89 -1.47 -0.58 . . DFT DOI link
MMD-112 Co3N 4 16 orthorhombic Cmcm [63] 0.109 0.109 AGA search 1.01 1.19 b -0.18 -1.78 -1.60 . . DFT DOI link
MMD-115 Co3N 4 16 orthorhombic Cmcm [63] 0.127 0.127 AGA search 0.72 0.83 b 0.01 -0.75 -0.76 . . DFT DOI link
MMD-118 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.12 -0.22 . . DFT DOI link
MMD-119 Co4N 2 10 orthorhombic P2_12_12 [18] 0.078 0.078 AGA search 0.96 1.12 b -0.10 -0.28 -0.18 . . DFT DOI link
MMD-121 Co4N 2 10 orthorhombic Pmna [53] 0.080 0.080 AGA search 0.97 1.14 b 0.10 -1.24 -1.34 . . DFT DOI link
MMD-123 Co4N 4 20 orthorhombic Cmcm [63] 0.079 0.079 AGA search 0.81 0.93 b -0.01 -0.75 -0.74 . . DFT DOI link
MMD-125 Co4N 2 10 orthorhombic Pmma [51] 0.088 0.088 AGA search 1.06 1.23 b -0.19 -0.44 -0.25 . . DFT DOI link
MMD-127 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 b 0.04 -0.97 -1.01 . . DFT DOI link
MMD-129 Co5N 4 24 monoclinic C2 [5] 0.069 0.069 AGA search 1.08 1.24 b 0.49 -0.06 -0.55 . . DFT DOI link
MMD-136 Co6N 4 28 orthorhombic Cmme [67] 0.066 0.066 AGA search 1.20 1.37 b -0.36 -2.08 -1.72 . . DFT DOI link
MMD-137 Co6N 4 28 orthorhombic Imma [74] 0.073 0.073 AGA search 1.22 1.38 b -0.87 -0.90 -0.03 . . DFT DOI link
MMD-139 Co6N 2 14 orthorhombic Pnnm [58] 0.081 0.081 AGA search 1.21 1.37 b -0.06 -0.68 -0.62 . . DFT DOI link
MMD-144 Co7N 4 32 orthorhombic Cmcm [63] 0.058 0.058 AGA search 1.36 1.51 b 0.02 -0.38 -0.39 . . DFT DOI link
MMD-148 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 b 0.02 -0.07 -0.09 . . 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-152 Fe2NiB 4 16 orthorhombic Cmcm [63] 0.124 . AGA search 0.94 1.12 b 0.78 -0.35 -1.13 . . DFT MS
MMD-226 Co4N 4 20 monoclinic C2 [5] 0.073 0.073 AGA search 0.91 1.06 b 0.07 -0.14 -0.21 . . DFT MS
MMD-242 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.35 1.51 b -0.01 -0.12 -0.12 . . DFT MS
MMD-243 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.35 1.51 b 0.04 -0.03 -0.07 . . DFT MS
MMD-244 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.36 1.51 b 0.07 -0.07 -0.14 . . DFT MS
MMD-249 Co4N 4 20 monoclinic C2 [5] 0.107 0.107 AGA search 0.81 1.02 b 0.22 -0.05 -0.27 . . DFT MS
MMD-253 Co5N 4 24 monoclinic C2 [5] 0.106 0.106 AGA search 0.97 1.20 b 0.40 -0.16 -0.56 . . DFT MS
MMD-260 Co5N 4 24 monoclinic C2 [5] 0.070 0.070 AGA search 1.08 1.24 b 0.50 -0.05 -0.55 . . DFT MS
MMD-261 Co5N 4 24 monoclinic C2 [5] 0.106 0.106 AGA search 0.97 1.20 b 0.40 -0.16 -0.56 . . DFT MS
MMD-267 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.21 . . DFT MS
MMD-295 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.21 . . DFT MS
MMD-298 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.12 -0.21 . . DFT MS
MMD-299 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.22 . . DFT MS
MMD-317 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 b -0.02 -0.11 -0.09 . . DFT MS
MMD-343 FeCo2N 4 16 monoclinic Cc [9] 0.018 0.084 AGA search 0.92 1.09 b -0.83 -0.97 -0.14 . . DFT MS
MMD-344 FeCo5N2 2 16 monoclinic C2 [5] 0.040 0.073 AGA search 0.80 0.95 b 0.20 -0.20 -0.40 . . DFT MS
MMD-345 FeCo5N2 2 16 monoclinic C2 [5] 0.044 0.077 AGA search 0.85 1.02 b -0.46 -0.75 -0.28 . . DFT MS
MMD-403 FeCo5N2 2 16 monoclinic C2 [5] 0.040 0.073 AGA search 0.80 0.95 b 0.20 -0.20 -0.40 . . DFT MS
MMD-404 FeCo5N2 2 16 monoclinic C2 [5] 0.044 0.077 AGA search 0.85 1.02 b -0.47 -0.75 -0.28 . . DFT MS
MMD-406 FeCo2N 4 16 monoclinic Cc [9] 0.018 0.084 AGA search 0.92 1.09 b -0.83 -0.98 -0.14 . . DFT MS
MMD-510 ZrCo7 4 32 monoclinic C2/m [12] -0.072 0.071 AGA search 1.25 1.20 b -0.94 -1.42 -0.47 . . DFT MS
MMD-511 ZrCo7 4 32 monoclinic C2/m [12] -0.072 0.071 AGA search 1.25 1.20 b -0.94 -1.42 -0.48 . . DFT MS
MMD-519 ZrCo8 6 54 monoclinic Cm [8] -0.061 0.066 AGA search 1.27 1.23 b -0.05 -0.15 -0.11 . . DFT MS
MMD-569 Zr2Co12N 2 30 orthorhombic Cmcm [63] -0.213 0.157 AGA search 1.14 1.11 b 0.17 -0.01 -0.17 . . DFT MS
MMD-630 Zr2Co17C 2 40 monoclinic C2/m [12] -0.077 0.072 AGA search 1.18 1.16 b 0.09 -0.46 -0.55 . . DFT MS
MMD-631 Zr2Co17C 2 40 monoclinic Cm [8] -0.075 0.074 AGA search 1.18 1.16 b 0.02 -0.21 -0.23 . . DFT MS
MMD-632 Zr2Co17C 2 40 monoclinic Cm [8] -0.076 0.074 AGA search 1.18 1.16 b 0.02 -0.23 -0.25 . . DFT MS
MMD-668 ZrCo4N 2 12 orthorhombic Cmcm [63] -0.384 0.191 AGA search 1.05 1.03 b -0.07 -0.82 -0.75 . . DFT MS
MMD-669 ZrCo4N 2 12 orthorhombic Cmcm [63] -0.384 0.210 AGA search 1.05 1.03 b -0.08 -0.81 -0.73 . . DFT MS
MMD-674 ZrCo6N 4 32 monoclinic C2/m [12] -0.293 0.181 AGA search 1.12 1.10 b 0.04 -0.18 -0.22 . . 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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