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-Co-P (4 entries found)
Displaying 50 entries out of 131 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-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-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-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-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-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-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-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-61 FeCo6N 4 32 orthorhombic Amm2 [38] 0.019 0.052 AGA search 1.49 1.65 c 0.18 0.23 0.05 . . DFT DOI link
MMD-64 Fe2Co5N 4 32 orthorhombic Amm2 [38] 0.004 0.054 AGA search 1.58 1.73 c 1.56 1.73 0.17 . . DFT DOI link
MMD-65 Fe3Co4N 4 32 orthorhombic Amm2 [38] -0.007 0.060 AGA search 1.61 1.75 c 0.35 0.47 0.13 . . DFT DOI link
MMD-66 Fe3Co4N 4 32 orthorhombic Amm2 [38] -0.007 0.061 AGA search 1.65 1.79 c 1.35 1.39 0.04 . . DFT DOI link
MMD-67 Fe3Co4N 4 32 orthorhombic Amm2 [38] -0.005 0.062 AGA search 1.63 1.78 c 1.89 1.78 -0.11 . . DFT DOI link
MMD-68 Fe3Co4N 4 32 orthorhombic Amm2 [38] -0.007 0.060 AGA search 1.70 1.84 c 1.84 1.79 -0.06 . . DFT DOI link
MMD-69 Fe4Co3N 4 32 orthorhombic Amm2 [38] -0.018 0.067 AGA search 1.84 1.99 c 1.61 1.56 -0.05 . . DFT DOI link
MMD-70 Fe4Co3N 2 16 orthorhombic Amm2 [38] -0.017 0.067 AGA search 1.80 1.94 c 1.51 1.52 0.01 . . DFT DOI link
MMD-71 Fe4Co3N 4 32 orthorhombic Amm2 [38] -0.016 0.068 AGA search 1.82 1.96 c 1.49 1.50 0.01 . . DFT DOI link
MMD-72 Fe4Co3N 4 32 orthorhombic Amm2 [38] -0.014 0.070 AGA search 1.82 1.96 c 1.74 1.72 -0.02 . . DFT DOI link
MMD-73 Fe5Co2N 4 32 orthorhombic Amm2 [38] -0.024 0.056 AGA search 1.95 2.09 c 0.83 0.78 -0.05 . . DFT DOI link
MMD-74 Fe5Co2N 2 16 orthorhombic Amm2 [38] -0.023 0.056 AGA search 1.96 2.08 c 1.22 1.13 -0.09 . . DFT DOI link
MMD-75 Fe5Co2N 4 32 orthorhombic Amm2 [38] -0.020 0.060 AGA search 1.91 2.05 c 1.46 1.40 -0.06 . . DFT DOI link
MMD-76 Fe6CoN 4 32 orthorhombic Amm2 [38] -0.024 0.036 AGA search 2.04 2.17 c 0.23 0.11 -0.12 . . DFT DOI link
MMD-77 Fe6CoN 4 32 orthorhombic Amm2 [38] -0.018 0.041 AGA search 1.98 2.12 c 0.73 0.63 -0.09 . . DFT DOI link
MMD-78 Fe6CoN 4 32 orthorhombic Amm2 [38] -0.017 0.043 AGA search 1.98 2.10 c 1.12 1.13 0.01 . . DFT DOI link
MMD-151 Fe3Ni3B2 2 16 orthorhombic Amm2 [38] 0.019 . AGA search 0.63 0.76 c 0.62 0.51 -0.10 . . DFT MS
MMD-358 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.018 0.060 AGA search 1.85 1.99 c 1.11 1.15 0.03 . . DFT MS
MMD-359 Fe3Co2N 4 24 orthorhombic Amm2 [38] -0.018 0.071 AGA search 1.57 1.74 c 0.90 1.09 0.18 . . DFT MS
MMD-360 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.012 0.055 AGA search 1.52 1.68 c 1.40 1.24 -0.16 . . DFT MS
MMD-361 FeCo4N 4 24 orthorhombic Amm2 [38] 0.014 0.058 AGA search 1.41 1.57 c 1.06 1.02 -0.04 . . DFT MS
MMD-367 Fe5Co2N 4 32 orthorhombic Amm2 [38] 0.014 0.093 AGA search 1.73 1.92 c 2.24 2.22 -0.01 . . DFT MS
MMD-368 Fe4Co3N 4 32 orthorhombic Amm2 [38] 0.004 0.088 AGA search 1.65 1.83 c 1.96 1.87 -0.08 . . DFT MS
MMD-424 FeCo4N 4 24 orthorhombic Amm2 [38] 0.017 0.061 AGA search 1.41 1.57 c 0.36 0.30 -0.06 . . DFT MS
MMD-425 FeCo4N 4 24 orthorhombic Amm2 [38] 0.014 0.058 AGA search 1.41 1.57 c 1.03 1.00 -0.03 . . DFT MS
MMD-426 FeCo4N 4 24 orthorhombic Amm2 [38] 0.017 0.061 AGA search 1.41 1.58 c 0.35 0.32 -0.03 . . DFT MS
MMD-429 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.012 0.055 AGA search 1.52 1.68 c 1.40 1.24 -0.16 . . DFT MS
MMD-430 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.010 0.057 AGA search 1.52 1.68 c 1.28 1.46 0.18 . . DFT MS
MMD-431 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.010 0.057 AGA search 1.52 1.68 c 1.28 1.46 0.18 . . DFT MS
MMD-432 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.009 0.058 AGA search 1.51 1.67 c 1.39 1.89 0.49 . . DFT MS
MMD-433 Fe2Co3N 4 24 orthorhombic Amm2 [38] -0.009 0.058 AGA search 1.53 1.68 c 1.18 1.48 0.30 . . 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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