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-Ni-S (5 entries found)
Displaying 50 entries out of 272 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-5 FeCo5N2 2 16 orthorhombic Amm2 [38] 0.063 0.096 AGA search 1.06 1.25 c 0.63 1.35 0.71 . . DFT DOI link
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-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-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-9 FeCo2N 4 16 orthorhombic Amm2 [38] 0.040 0.107 AGA search 1.14 1.33 c 1.64 2.17 0.53 . . DFT DOI link
MMD-10 Fe3Co3N2 1 8 triclinic P1 [1] -0.005 0.079 AGA search 1.06 1.25 . . . . . . DFT DOI link
MMD-11 Fe3Co3N2 2 16 orthorhombic Amm2 [38] 0.009 0.093 AGA search 1.20 1.40 c 2.16 2.02 -0.15 . . DFT DOI link
MMD-12 Fe3Co3N2 2 16 orthorhombic Amm2 [38] 0.012 0.096 AGA search 1.37 1.59 c 2.21 2.14 -0.08 . . DFT DOI link
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-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-15 Fe2CoN 4 16 orthorhombic Amm2 [38] -0.002 0.099 AGA search 1.40 1.62 c 2.02 2.02 -0.00 . . 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-17 Fe5CoN2 2 16 orthorhombic Amm2 [38] -0.015 0.077 AGA search 1.49 1.73 c 1.47 2.56 1.09 . . 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-19 FeCo7N2 1 10 tetragonal P4/mmm [123] 0.035 0.062 AGA search 1.37 1.54 ab plane -0.40 . . . . DFT DOI link
MMD-20 FeCo7N2 2 20 tetragonal I4/mmm [139] 0.043 0.069 AGA search 1.37 1.55 c 1.62 . . . . 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-22 FeCo3N 4 20 tetragonal I4mm [107] 0.011 0.064 AGA search 1.47 1.65 c 1.27 . . . . 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-24 Fe3Co5N2 2 20 tetragonal I4/mmm [139] -0.011 0.056 AGA search 1.55 1.73 c 0.94 . . . . DFT DOI link
MMD-25 Fe3Co5N2 2 20 tetragonal I-4m2 [119] 0.002 0.068 AGA search 1.51 1.70 c 1.58 . . . . DFT DOI link
MMD-26 Fe2Co2N 1 5 tetragonal P4/mmm [123] -0.040 0.041 AGA search 1.60 1.78 ab plane -0.31 . . . . DFT DOI link
MMD-27 Fe2Co2N 4 20 orthorhombic Imm2 [44] -0.019 0.062 AGA search 1.58 1.77 c 0.92 0.85 -0.07 . . 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-29 Fe5Co3N2 2 20 tetragonal I4/mmm [139] -0.025 0.069 AGA search 1.68 1.86 c 2.01 . . . . DFT DOI link
MMD-30 Fe3CoN 2 10 orthorhombic Pmm2 [25] -0.036 0.054 AGA search 1.76 1.92 c 0.23 -0.46 -0.68 . . DFT DOI link
MMD-31 Fe3CoN 4 20 tetragonal I4mm [107] -0.033 0.057 AGA search 1.73 1.91 c 0.96 . . . . DFT DOI link
MMD-32 Fe7CoN2 1 10 tetragonal P4/mmm [123] -0.037 0.037 AGA search 1.87 2.01 c 0.85 . . . . DFT DOI link
MMD-33 Fe7CoN2 2 20 tetragonal I4mm [107] -0.032 0.042 AGA search 1.83 2.00 c 0.88 . . . . DFT DOI link
MMD-34 FeCo4N 4 24 orthorhombic Amm2 [38] 0.014 0.058 AGA search 1.41 1.57 c 1.09 0.92 -0.17 . . DFT DOI link
MMD-35 FeCo4N 4 24 orthorhombic Amm2 [38] 0.025 0.070 AGA search 1.39 1.56 c 0.99 1.02 0.03 . . DFT DOI link
MMD-36 FeCo4N 2 12 tetragonal I4/m [87] 0.028 0.072 AGA search 1.28 1.46 ab plane -1.89 . . . . DFT DOI link
MMD-37 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.012 0.055 AGA search 1.52 1.68 c 1.40 1.24 -0.16 . . DFT DOI link
MMD-38 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.010 0.057 AGA search 1.52 1.68 c 1.31 1.47 0.15 . . DFT DOI link
MMD-39 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.009 0.058 AGA search 1.51 1.67 c 1.39 1.89 0.49 . . DFT DOI link
MMD-40 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.009 0.058 AGA search 1.53 1.68 c 1.18 1.48 0.30 . . DFT DOI link
MMD-41 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.008 0.059 AGA search 1.51 1.67 c 1.39 1.67 0.28 . . DFT DOI link
MMD-42 Fe3Co2N 4 24 orthorhombic Amm2 [38] -0.018 0.071 AGA search 1.57 1.74 c 0.90 1.09 0.18 . . DFT DOI link
MMD-43 Fe3Co2N 4 24 orthorhombic Amm2 [38] -0.014 0.076 AGA search 1.61 1.78 c 1.65 1.48 -0.17 . . DFT DOI link
MMD-44 Fe3Co2N 4 24 orthorhombic Amm2 [38] -0.014 0.076 AGA search 1.60 1.77 c 0.88 1.05 0.17 . . DFT DOI link
MMD-45 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.018 0.060 AGA search 1.85 1.99 c 1.12 1.15 0.04 . . DFT DOI link
MMD-46 Fe4CoN 2 12 orthorhombic Amm2 [38] -0.014 0.064 AGA search 1.83 1.98 c 0.89 0.88 -0.01 . . DFT DOI link
MMD-47 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.013 0.065 AGA search 1.83 1.97 c 1.47 1.40 -0.07 . . DFT DOI link
MMD-48 FeCo5N 2 14 tetragonal P4mm [99] 0.015 0.053 AGA search 1.49 1.64 c 0.53 . . . . DFT DOI link
MMD-49 FeCo5N 2 14 tetragonal P4/mmm [123] 0.022 0.060 AGA search 1.47 1.63 ab plane -0.01 . . . . DFT DOI link
MMD-50 FeCo5N 2 14 tetragonal P4mm [99] 0.024 0.062 AGA search 1.46 1.61 ab plane -0.43 . . . . DFT DOI link
MMD-51 Fe2Co4N 2 14 tetragonal P4/mmm [123] -0.017 0.041 AGA search 1.57 1.72 c 0.54 . . . . DFT DOI link
MMD-52 Fe2Co4N 2 14 orthorhombic Pmm2 [25] -0.012 0.046 AGA search 1.56 1.71 c 0.90 0.97 0.07 . . DFT DOI link
MMD-53 Fe3Co3N 2 14 orthorhombic Pmmm [47] -0.019 0.058 AGA search 1.59 1.74 c 0.70 0.71 0.01 . . DFT DOI link
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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