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: Mn-Ga (13 entries found)
Displaying 50 entries out of 181 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-133 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT DOI link
MMD-147 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.23 1.39 a -0.54 -0.36 0.17 . . 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-179 Fe6N 2 14 monoclinic C2/m [12] -0.005 0.034 AGA search 1.95 2.09 c 0.35 0.87 0.52 . . DFT MS
MMD-237 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.52 -0.33 0.18 . . DFT MS
MMD-238 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.51 -0.33 0.18 . . DFT MS
MMD-239 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.52 -0.34 0.17 . . DFT MS
MMD-240 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.52 -0.35 0.17 . . DFT MS
MMD-241 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.23 1.39 a -0.52 -0.38 0.14 . . 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-245 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.23 1.39 a -0.52 -0.37 0.15 . . DFT MS
MMD-272 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT MS
MMD-276 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 c 0.24 0.15 -0.09 . . DFT MS
MMD-309 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT MS
MMD-311 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT MS
MMD-316 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.23 1.39 a -0.53 -0.36 0.17 . . 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-321 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 c 0.30 0.16 -0.14 . . DFT MS
MMD-322 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 c 0.18 0.11 -0.08 . . 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-582 Zr2Co16B 2 38 monoclinic C2/m [12] -0.127 0.043 AGA search 1.11 1.10 a -0.22 -0.14 0.08 . . DFT MS
MMD-583 Zr2Co16B 2 38 monoclinic C2/m [12] -0.127 0.043 AGA search 1.11 1.10 a -0.23 -0.14 0.09 . . 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-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
MMD-685 ZrCo7N2 4 40 monoclinic C2/m [12] -0.204 0.177 AGA search 0.92 0.99 b 0.19 -0.41 -0.60 . . DFT MS
MMD-727 Fe3Si2 8 40 monoclinic C2/m [12] -0.421 0.014 AGA search 0.41 0.45 . . . . . . DFT DOI link
MMD-733 Fe2Si 8 24 monoclinic C2/m [12] -0.363 0.021 AGA search 0.68 0.74 . . . . . . DFT DOI link
MMD-735 Fe3Si2 8 40 monoclinic C2/m [12] -0.421 0.014 AGA search 0.41 0.45 . . . . . . DFT DOI link
MMD-740 FeSi 4 8 monoclinic C2/m [12] -0.420 0.092 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-747 Fe3Si 8 32 monoclinic C2/m [12] -0.285 0.035 AGA search 1.33 1.39 . . . . . . DFT DOI link
MMD-748 Fe4Si 8 40 monoclinic C2/m [12] -0.230 0.026 AGA search 1.62 1.68 . . . . . . DFT DOI link
MMD-751 Fe5Si 4 24 monoclinic C2/m [12] -0.172 0.041 AGA search 1.71 1.77 . . . . . . DFT DOI link
MMD-758 Fe3S 8 32 monoclinic C2/m [12] -0.120 0.135 AGA search 1.77 1.55 b -0.51 -0.80 -0.29 . . DFT MS
MMD-762 Fe3S 8 32 monoclinic C2/m [12] -0.142 0.112 AGA search 1.69 1.38 b 0.36 -0.21 -0.57 . . DFT MS
MMD-765 Fe3S 8 32 monoclinic C2/m [12] -0.109 0.146 AGA search 1.67 1.38 c 0.72 0.71 -0.01 . . DFT MS
MMD-766 Fe3S 8 32 monoclinic C2/m [12] -0.144 0.111 AGA search 1.69 1.39 b 0.00 -0.17 -0.17 . . DFT MS
MMD-768 Fe3S 8 32 monoclinic C2/m [12] -0.128 0.126 AGA search 1.83 1.67 a -0.55 -0.11 0.44 . . DFT MS
MMD-804 Co4Ge 4 20 monoclinic C2/m [12] -0.047 0.033 AGA search 0.97 1.01 b 0.45 -0.21 -0.66 . . DFT MS
MMD-812 Co5Ge2 4 28 monoclinic C2/m [12] -0.065 0.050 AGA search 0.64 0.64 b -0.33 -1.07 -0.74 . . DFT MS
MMD-931 MnZn13 2 28 monoclinic C2/m [12] -0.018 0 (stable) MP 0.12 0.10 . . . . . . DFT mp-1210567
MMD-932 MnZn13 2 28 monoclinic C2/m [12] 0.073 0.091 MP 0.25 0.19 . . . . . . DFT mp-1210582
MMD-982 Mn3As2 4 20 monoclinic C2/m [12] -0.126 0.063 MP 1.54 1.24 b 0.06 -0.04 -0.10 . . DFT mp-28916
MMD-1017 Mn4As3 4 28 monoclinic C2/m [12] -0.149 0.055 MP 1.53 1.19 b 0.64 -0.19 -0.83 . . DFT mp-9305
MMD-1104 Fe3C 8 32 monoclinic C2/m [12] 0.121 0.121 MP 1.22 1.49 b -0.08 -0.21 -0.13 . . DFT mp-1205444
MMD-1108 Fe13Mo9 4 88 monoclinic C2/m [12] -0.010 0.000 MP 0.35 0.33 . . . . . . DFT mp-1213182
MMD-1111 Zn13Fe 2 28 monoclinic C2/m [12] 0.074 0.105 MP 0.14 0.11 . . . . . . DFT mp-1215649
MMD-1158 Y3Fe29 2 64 monoclinic C2/m [12] -0.011 0.021 MP 1.99 1.75 . . . . . . DFT mp-13412
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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