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-Fe-N (15 entries found)
Displaying 50 entries out of 108 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-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-104 Co2N 4 12 orthorhombic Cmcm [63] 0.098 0.098 AGA search 0.34 0.40 a -1.11 -0.14 0.96 . . DFT DOI link
MMD-111 Co3N 4 16 orthorhombic Cmcm [63] 0.097 0.097 AGA search 0.59 0.69 b -0.89 -1.47 -0.58 . . DFT DOI link
MMD-112 Co3N 4 16 orthorhombic Cmcm [63] 0.109 0.109 AGA search 1.01 1.19 b -0.18 -1.78 -1.60 . . DFT DOI link
MMD-115 Co3N 4 16 orthorhombic Cmcm [63] 0.127 0.127 AGA search 0.72 0.83 b 0.01 -0.75 -0.76 . . DFT DOI link
MMD-123 Co4N 4 20 orthorhombic Cmcm [63] 0.079 0.079 AGA search 0.81 0.93 b -0.01 -0.75 -0.74 . . DFT DOI link
MMD-127 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 b 0.04 -0.97 -1.01 . . DFT DOI link
MMD-131 Co5N 4 24 orthorhombic Cmcm [63] 0.080 0.080 AGA search 1.17 1.34 c 0.04 0.62 0.57 . . DFT DOI link
MMD-144 Co7N 4 32 orthorhombic Cmcm [63] 0.058 0.058 AGA search 1.36 1.51 b 0.02 -0.38 -0.39 . . DFT DOI link
MMD-145 Co7N 4 32 orthorhombic Cmcm [63] 0.069 0.069 AGA search 1.28 1.44 c 0.11 0.61 0.51 . . DFT DOI link
MMD-152 Fe2NiB 4 16 orthorhombic Cmcm [63] 0.124 . AGA search 0.94 1.12 b 0.78 -0.35 -1.13 . . DFT MS
MMD-177 Fe5N 4 24 orthorhombic Cmcm [63] -0.013 0.032 AGA search 1.91 2.07 c 0.18 0.39 0.21 . . DFT MS
MMD-181 Fe7N 4 32 orthorhombic Cmcm [63] -0.013 0.021 AGA search 1.99 2.13 a -0.01 0.20 0.22 . . DFT MS
MMD-187 Fe5N 4 24 orthorhombic Cmcm [63] -0.013 0.032 AGA search 1.91 2.07 c 0.18 0.39 0.21 . . DFT MS
MMD-188 Fe3Ge 4 16 orthorhombic Cmcm [63] -0.025 0.077 AGA search 1.55 1.49 a -0.09 0.32 0.41 . . DFT MS
MMD-233 Co5N 4 24 orthorhombic Cmcm [63] 0.064 0.064 AGA search 1.26 1.41 c 0.04 -0.98 -1.01 . . DFT MS
MMD-269 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.05 -0.96 -1.01 . . DFT MS
MMD-278 Co3Ge 4 16 orthorhombic Cmcm [63] -0.099 0.001 AGA search 0.76 0.78 c 0.23 0.32 0.09 . . DFT MS
MMD-282 Co3Ge 4 16 orthorhombic Cmcm [63] -0.099 0.001 AGA search 0.76 0.78 c 0.21 0.32 0.11 . . DFT MS
MMD-301 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.04 -0.97 -1.01 . . DFT MS
MMD-302 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.04 -0.96 -1.00 . . DFT MS
MMD-306 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.05 -0.96 -1.01 . . DFT MS
MMD-323 Co3Si 4 16 orthorhombic Cmcm [63] -0.320 0.017 AGA search 0.72 0.78 c 0.04 -0.24 -0.28 . . DFT MS
MMD-324 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.38 -0.07 -0.45 . . DFT MS
MMD-327 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.35 -0.07 -0.42 . . DFT MS
MMD-328 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.36 -0.08 -0.44 . . DFT MS
MMD-329 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.37 -0.07 -0.44 . . DFT MS
MMD-330 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.35 -0.08 -0.44 . . DFT MS
MMD-331 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.37 -0.10 -0.47 . . DFT MS
MMD-332 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.36 -0.09 -0.45 . . DFT MS
MMD-333 Co3Si 4 16 orthorhombic Cmcm [63] -0.331 0.007 AGA search 0.73 0.80 c 0.36 -0.09 -0.46 . . DFT MS
MMD-444 Fe4CoN 4 24 orthorhombic Cmcm [63] -0.015 0.063 AGA search 1.76 1.93 a -0.51 -0.89 -0.38 . . DFT MS
MMD-449 Fe4CoN 4 24 orthorhombic Cmcm [63] -0.010 0.068 AGA search 1.71 1.88 a -0.02 -0.82 -0.80 . . DFT MS
MMD-467 Fe6CoN 4 32 orthorhombic Cmcm [63] -0.019 0.040 AGA search 2.01 2.15 c 0.28 -0.69 -0.97 . . DFT MS
MMD-569 Zr2Co12N 2 30 orthorhombic Cmcm [63] -0.213 0.157 AGA search 1.14 1.11 b 0.17 -0.01 -0.17 . . DFT MS
MMD-666 ZrCo4N 4 24 orthorhombic Cmcm [63] -0.385 0.182 AGA search 1.04 1.02 c 0.78 0.73 -0.04 . . DFT MS
MMD-667 ZrCo4N 4 24 orthorhombic Cmcm [63] -0.384 0.182 AGA search 1.04 1.02 c 0.77 0.73 -0.04 . . DFT MS
MMD-668 ZrCo4N 2 12 orthorhombic Cmcm [63] -0.384 0.191 AGA search 1.05 1.03 b -0.07 -0.82 -0.75 . . DFT MS
MMD-669 ZrCo4N 2 12 orthorhombic Cmcm [63] -0.384 0.210 AGA search 1.05 1.03 b -0.08 -0.81 -0.73 . . DFT MS
MMD-681 ZrCo8N 4 40 orthorhombic Cmcm [63] -0.206 0.146 AGA search 1.28 1.29 c 0.28 0.15 -0.14 . . DFT MS
MMD-725 Fe3Si 8 32 orthorhombic Cmcm [63] -0.279 0.041 AGA search 1.04 1.11 . . . . . . DFT DOI link
MMD-731 Fe2Si 8 24 orthorhombic Cmcm [63] -0.378 0.006 AGA search 0.69 0.75 . . . . . . DFT DOI link
MMD-746 Fe3Si 4 16 orthorhombic Cmcm [63] -0.284 0.035 AGA search 1.17 1.24 a -0.30 0.28 0.58 . . DFT DOI link
MMD-844 Cu 4 4 orthorhombic Cmcm [63] 0.145 0.145 MP 0.00 0.00 . . . . . . DFT mp-1059259
MMD-845 Cr 4 4 orthorhombic Cmcm [63] 0.314 0.314 MP 0.00 0.00 . . . . . . DFT mp-1059289
MMD-959 MnAl6 4 28 orthorhombic Cmcm [63] -0.168 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-173
MMD-979 Mn3As 4 16 orthorhombic Cmcm [63] -0.112 0 (stable) MP 0.69 0.62 . . . . . . DFT mp-2668
MMD-1040 FeB 4 8 orthorhombic Cmcm [63] -0.378 0.006 MP 0.66 0.96 c 1.55 0.31 -1.24 . . DFT mp-1007881
MMD-1218 Zr3Fe 4 16 orthorhombic Cmcm [63] -0.133 0 (stable) MP 0.01 0.00 . . . . . . DFT mp-31205
MMD-1238 Al6Fe 4 28 orthorhombic Cmcm [63] -0.195 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-570001
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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