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: Cr-N (85 entries found)
Displaying 50 entries out of 199 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-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-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-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-79 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.037 AGA search 1.37 1.53 ab plane -0.17 . . . . DFT DOI link
MMD-126 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.43 . . . . DFT DOI link
MMD-138 Co6N 3 21 trigonal R-3 [148] 0.078 0.078 AGA search 1.20 1.37 ab plane -0.29 . . . . DFT DOI link
MMD-159 Fe3NiB 4 20 tetragonal I4/mmm [139] 0.172 . AGA search 1.27 1.45 ab plane -1.49 . . . . DFT MS
MMD-175 Fe3N 2 8 hexagonal P6_322 [182] -0.068 0.000 AGA search 1.53 1.77 ab plane -0.39 . . . . 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-189 Fe3Ge 2 8 hexagonal P6_3/mmc [194] -0.093 0.009 AGA search 1.60 1.55 ab plane -0.31 . . . . DFT MS
MMD-227 Co5N 2 12 tetragonal I4/m [87] 0.064 0.064 AGA search 1.14 1.30 ab plane -2.42 . . . . DFT MS
MMD-228 Co5N 2 12 tetragonal I4/m [87] 0.064 0.064 AGA search 1.14 1.30 ab plane -2.42 . . . . DFT MS
MMD-232 Co5N 2 12 tetragonal I4/m [87] 0.064 0.064 AGA search 1.15 1.30 ab plane -2.42 . . . . DFT MS
MMD-236 Co8N 2 18 cubic Fm-3m [225] 0.040 0.040 AGA search 1.29 1.45 ab plane -0.35 . . . . DFT MS
MMD-254 Co5N 2 12 tetragonal I4/m [87] 0.098 0.098 AGA search 1.05 1.29 ab plane -2.71 . . . . DFT MS
MMD-265 Co8N 2 18 tetragonal I4/mmm [139] 0.122 0.122 AGA search 1.37 1.51 ab plane -2.26 . . . . DFT MS
MMD-268 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.43 . . . . DFT MS
MMD-279 Co3Ge 2 8 tetragonal I4/mmm [139] -0.068 0.033 AGA search 0.76 0.79 ab plane -2.21 . . . . DFT MS
MMD-280 Co3Ge 2 8 tetragonal I4/mmm [139] -0.068 0.033 AGA search 0.76 0.79 ab plane -2.21 . . . . DFT MS
MMD-300 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.44 . . . . DFT MS
MMD-305 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.43 . . . . DFT MS
MMD-325 Co3Si 2 8 hexagonal P6_3/mmc [194] -0.263 0.075 AGA search 0.65 0.72 ab plane -2.30 . . . . DFT MS
MMD-326 Co3Si 2 8 hexagonal P6_3/mmc [194] -0.266 0.072 AGA search 0.71 0.78 ab plane -2.84 . . . . DFT MS
MMD-334 Fe6Co2N 1 9 tetragonal P4mm [99] -0.016 0.058 AGA search 1.94 2.08 ab plane -0.46 . . . . DFT MS
MMD-347 Fe7CoN2 2 20 tetragonal I4/mmm [139] -0.033 0.041 AGA search 1.81 1.98 ab plane -0.11 . . . . DFT MS
MMD-350 Fe5Co3N2 1 10 tetragonal P-4m2 [115] -0.037 0.057 AGA search 1.66 1.82 ab plane -0.29 . . . . 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-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-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-373 Fe6Co2N 1 9 tetragonal P4mm [99] -0.016 0.058 AGA search 1.94 2.08 ab plane -0.43 . . . . DFT MS
MMD-384 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.037 AGA search 1.37 1.53 ab plane -0.15 . . . . DFT MS
MMD-396 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.038 AGA search 1.36 1.54 ab plane -0.33 . . . . DFT MS
MMD-398 FeCo7N 2 18 tetragonal P4_2/mmc [131] 0.010 0.040 AGA search 1.36 1.54 ab plane -0.03 . . . . 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-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-485 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.037 AGA search 1.37 1.53 ab plane -0.16 . . . . DFT MS
MMD-496 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.16 1.09 ab plane -1.63 . . . . DFT MS
MMD-503 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.63 . . . . DFT MS
MMD-507 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.61 . . . . DFT MS
MMD-508 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.64 . . . . DFT MS
MMD-509 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.049 AGA search 1.15 1.09 ab plane -1.64 . . . . DFT MS
MMD-574 Zr2Co10B 1 13 tetragonal P4/mmm [123] -0.186 0.063 AGA search 0.80 0.78 ab plane -0.09 . . . . 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-702 Ni8N 2 18 tetragonal I4/mmm [139] 0.114 0.091 AGA search 0.21 0.24 ab plane -0.53 . . . . 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-819 Fe3C 2 8 hexagonal P6_322 [182] 0.861 0.861 AGA search 1.81 1.52 ab plane -0.20 . . . . DFT MS
MMD-826 Fe3N 2 8 hexagonal P6_322 [182] 0.454 0.522 AGA search 2.08 1.86 ab plane -1.19 . . . . DFT MS
MMD-830 Fe3P 8 32 tetragonal I-4 [82] -0.356 0.000 AGA search 1.41 1.47 ab plane -0.15 -0.00 0.15 . . 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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