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: Al-Co-N (3 entries found)
Displaying 50 entries out of 180 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-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-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-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-55 Fe3Co3N 2 14 tetragonal P4/mmm [123] -0.011 0.066 AGA search 1.72 1.86 c 1.37 . . . . DFT DOI link
MMD-83 Fe2Co6N 1 9 tetragonal P4/mmm [123] -0.008 0.036 AGA search 1.51 1.66 c 1.02 . . . . 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-87 Fe4Co4N 1 9 tetragonal P4/mmm [123] -0.014 0.061 AGA search 1.86 2.00 c 1.10 . . . . DFT DOI link
MMD-86 Fe4Co4N 1 9 tetragonal P4/mmm [123] -0.019 0.056 AGA search 1.84 1.97 c 1.64 . . . . DFT DOI link
MMD-59 Fe5CoN 2 14 tetragonal P4/mmm [123] -0.015 0.052 AGA search 1.99 2.12 c 1.43 . . . . 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-88 Fe4Co4N 1 9 tetragonal P4/mmm [123] -0.010 0.065 AGA search 1.65 1.78 c 1.32 . . . . DFT DOI link
MMD-57 Fe4Co2N 2 14 tetragonal P4/mmm [123] -0.020 0.065 AGA search 1.89 2.02 c 1.82 . . . . DFT DOI link
MMD-58 Fe5CoN 2 14 tetragonal P4/mmm [123] -0.022 0.045 AGA search 1.98 2.11 c 0.67 . . . . DFT DOI link
MMD-92 Fe5Co3N 2 18 tetragonal P4/mmm [123] -0.014 0.069 AGA search 1.88 2.01 c 2.08 . . . . DFT DOI link
MMD-94 Fe6Co2N 1 9 tetragonal P4/mmm [123] -0.023 0.051 AGA search 2.04 2.15 c 0.24 . . . . DFT DOI link
MMD-134 Co6N 2 14 tetragonal P4/mmm [123] 0.062 0.062 AGA search 1.35 1.51 c 0.54 . . . . DFT DOI link
MMD-416 Fe3CoN 1 5 tetragonal P4/mmm [123] -0.036 0.054 AGA search 1.66 1.85 c 0.54 . . . . DFT MS
MMD-450 Fe5CoN 2 14 tetragonal P4/mmm [123] -0.022 0.045 AGA search 1.98 2.11 c 0.67 . . . . DFT MS
MMD-452 Fe2Co4N 2 14 tetragonal P4/mmm [123] -0.017 0.041 AGA search 1.57 1.72 c 0.54 . . . . DFT MS
MMD-457 Fe4Co2N 2 14 tetragonal P4/mmm [123] -0.020 0.065 AGA search 1.89 2.02 c 1.82 . . . . DFT MS
MMD-155 Fe4Ni2B 2 14 tetragonal P4/mmm [123] 0.158 . AGA search 1.08 1.21 c 1.45 . . . . DFT MS
MMD-372 Fe6Co2N 1 9 tetragonal P4/mmm [123] -0.023 0.051 AGA search 2.04 2.15 c 0.24 . . . . DFT MS
MMD-392 Fe7CoN 2 18 tetragonal P4/mmm [123] -0.023 0.030 AGA search 2.04 2.13 c 0.95 . . . . DFT MS
MMD-154 Fe4Ni4B 1 9 tetragonal P4/mmm [123] 0.079 . AGA search 1.32 1.46 c 1.22 . . . . DFT MS
MMD-262 Co8N 1 9 tetragonal P4/mmm [123] 0.050 0.050 AGA search 1.38 1.52 c 0.20 . . . . DFT MS
MMD-363 Fe5CoN 2 14 tetragonal P4/mmm [123] -0.022 0.045 AGA search 1.98 2.11 c 0.67 . . . . DFT MS
MMD-355 FeCo7N2 1 10 tetragonal P4/mmm [123] 0.035 0.062 AGA search 1.37 1.54 ab plane -0.40 . . . . DFT MS
MMD-461 Fe4Co2N 2 14 tetragonal P4/mmm [123] -0.012 0.073 AGA search 1.77 1.92 c 0.42 . . . . DFT MS
MMD-171 Fe8N 1 9 tetragonal P4/mmm [123] 0.070 0.100 AGA search 1.99 2.18 c 0.11 . . . . DFT MS
MMD-346 Fe7CoN2 1 10 tetragonal P4/mmm [123] -0.037 0.037 AGA search 1.87 2.01 c 0.85 . . . . DFT MS
MMD-351 Fe2Co2N 1 5 tetragonal P4/mmm [123] -0.040 0.041 AGA search 1.60 1.78 ab plane -0.31 . . . . DFT MS
MMD-376 Fe4Co4N 1 9 tetragonal P4/mmm [123] -0.019 0.056 AGA search 1.84 1.97 c 1.65 . . . . DFT MS
MMD-412 FeCo7N2 1 10 tetragonal P4/mmm [123] 0.035 0.062 AGA search 1.37 1.54 ab plane -0.40 . . . . DFT MS
MMD-184 Fe8N 1 9 tetragonal P4/mmm [123] 0.011 0.041 AGA search 1.86 2.00 c 0.23 0.02 -0.21 . . DFT MS
MMD-335 Fe6Co2N 1 9 tetragonal P4/mmm [123] -0.016 0.058 AGA search 1.91 2.06 c 0.04 . . . . DFT MS
MMD-183 Fe8N 1 9 tetragonal P4/mmm [123] 0.011 0.041 AGA search 1.86 2.01 ab plane -0.25 . . . . DFT MS
MMD-185 Fe8N 1 9 tetragonal P4/mmm [123] 0.020 0.050 AGA search 2.00 2.17 c 0.48 . . . . DFT MS
MMD-401 Fe3Co5N 2 18 tetragonal P4/mmm [123] -0.012 0.048 AGA search 1.40 1.58 c 0.34 . . . . DFT MS
MMD-422 Fe7CoN2 1 10 tetragonal P4/mmm [123] -0.029 0.045 AGA search 1.88 2.02 ab plane -0.35 . . . . DFT MS
MMD-483 Fe7CoN 2 18 tetragonal P4/mmm [123] -0.023 0.030 AGA search 2.03 2.13 c 1.03 . . . . DFT MS
MMD-419 Fe7CoN2 1 10 tetragonal P4/mmm [123] -0.037 0.037 AGA search 1.87 2.01 c 0.85 . . . . DFT MS
MMD-156 Fe5NiB 2 14 tetragonal P4/mmm [123] 0.199 . AGA search 1.35 1.54 c 0.85 . . . . DFT MS
MMD-366 Fe2Co4N 2 14 tetragonal P4/mmm [123] -0.017 0.041 AGA search 1.57 1.72 c 0.54 . . . . DFT MS
MMD-371 Fe7CoN 1 9 tetragonal P4/mmm [123] -0.010 0.043 AGA search 1.99 2.11 ab plane -0.73 . . . . DFT MS
MMD-586 Zr2Co10C 2 26 tetragonal P4/mmm [123] -0.152 0.078 AGA search 0.76 0.74 a -0.08 -0.09 -0.01 . . DFT MS
MMD-585 Zr2Co10C 1 13 tetragonal P4/mmm [123] -0.152 0.077 AGA search 0.76 0.74 c 0.02 . . . . DFT MS
MMD-584 Zr2Co10C 1 13 tetragonal P4/mmm [123] -0.153 0.076 AGA search 0.76 0.75 ab plane -0.01 . . . . DFT MS
MMD-722 Fe2Si 4 12 tetragonal P4/mmm [123] -0.361 0.023 AGA search 0.69 0.75 ab plane -0.13 . . . . DFT DOI link
MMD-958 MnPt 1 2 tetragonal P4/mmm [123] -0.342 0 (stable) MP 2.20 1.69 c 10.63 . . . . DFT mp-1670
MMD-891 MnGa 1 2 tetragonal P4/mmm [123] -0.110 0 (stable) MP 1.25 1.09 c 2.10 . . . . DFT mp-1001836
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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