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: Sc-Ni-P (3 entries found)
Displaying 38 entries out of 38 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-171 Fe8N 1 9 tetragonal P4/mmm [123] 0.070 0.100 AGA search 1.99 2.18 c 0.11 . . . . DFT MS
MMD-172 Fe8N 4 36 cubic Fm-3m [225] 0.061 0.091 AGA search 1.96 2.07 a . . . 0.01 . DFT MS
MMD-173 Fe8N 4 36 cubic Fm-3m [225] 0.078 0.109 AGA search 0.51 0.61 . . . . . . DFT MS
MMD-174 Fe8N 2 18 tetragonal I4/mmm [139] -0.030 0.000 AGA search 2.11 2.21 c 0.80 . . . . 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-176 Fe4N 1 5 cubic Pm-3m [221] -0.037 0.017 AGA search 1.98 2.12 a . . . 0.00 . 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-178 Fe5N 4 24 orthorhombic Cmmm [65] -0.013 0.032 AGA search 1.92 2.06 a -0.58 -0.74 -0.16 . . DFT MS
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-180 Fe6N 4 28 orthorhombic Imma [74] -0.004 0.035 AGA search 1.88 2.04 c 0.45 0.73 0.28 . . 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-182 Fe7N 4 32 orthorhombic Cmmm [65] -0.011 0.023 AGA search 2.00 2.12 a -0.36 -0.02 0.34 . . 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-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-185 Fe8N 1 9 tetragonal P4/mmm [123] 0.020 0.050 AGA search 2.00 2.17 c 0.48 . . . . DFT MS
MMD-186 Fe5N 4 24 orthorhombic Cmmm [65] -0.013 0.032 AGA search 1.92 2.06 a -0.59 -0.75 -0.16 . . 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-824 Fe3N 2 8 hexagonal P6_322 [182] 0.697 0.765 AGA search 2.15 1.80 c 0.16 . . . . DFT MS
MMD-825 Fe3N 8 32 trigonal P312 [149] 0.669 0.737 AGA search 2.16 1.83 c 1.02 0.00 -1.02 . . 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-827 Fe3N 8 32 trigonal P312 [149] 0.673 0.740 AGA search 1.86 1.88 b 0.03 -0.00 -0.03 . . DFT MS
MMD-1043 FeN 4 8 cubic Fm-3m [225] 0.263 0.396 MP 1.12 1.54 <111> . . . -0.01 . DFT mp-1008929
MMD-1044 FeN 1 2 cubic Pm-3m [221] 0.742 0.875 MP 1.30 1.80 a . . . 0.00 . DFT mp-1009019
MMD-1066 FeN2 2 6 orthorhombic Pnnm [58] 0.179 0.268 MP 0.04 0.06 c 1.14 0.99 -0.15 . . DFT mp-1080202
MMD-1106 FeN 2 4 hexagonal P6_3/mmc [194] 0.059 0.192 MP 0.84 1.21 ab plane -5.58 . . . . DFT mp-12120
MMD-1124 Fe2N 1 3 trigonal P-3m1 [164] 0.082 0.172 MP 1.30 1.57 ab plane -4.32 . . . . DFT mp-1224698
MMD-1148 Fe4N 3 15 trigonal R-3m [166] 0.155 0.210 MP 1.32 1.58 ab plane -0.41 . . . . DFT mp-1225203
MMD-1168 Fe3N 2 8 hexagonal P6_322 [182] -0.068 0 (stable) MP 1.54 1.76 ab plane -0.36 . . . . DFT mp-1804
MMD-1194 Fe2N 4 12 orthorhombic Pbcn [60] -0.032 0.058 MP 0.99 1.23 b 1.16 -0.37 -1.53 . . DFT mp-21476
MMD-1207 Fe2N 3 9 trigonal P-31m [162] -0.028 0.061 MP 0.98 1.22 ab plane -1.47 . . . . DFT mp-248
MMD-1212 Fe12N5 2 34 trigonal P-31m [162] -0.052 0.027 MP 1.23 1.47 ab plane -1.54 . . . . DFT mp-27908
MMD-1223 Fe4N 1 5 cubic Pm-3m [221] 0.013 0.067 MP 1.54 1.81 a . . . 0.01 . DFT mp-535
MMD-1229 Fe8N 2 18 tetragonal I4/mmm [139] -0.030 0.000 MP 2.13 2.21 c 0.72 . . . . DFT mp-555
MMD-1256 Fe8N3 6 66 monoclinic C2 [5] -0.056 0.018 MP 1.35 1.59 . . . . . . DFT mp-673174
MMD-1257 Fe3N 8 32 trigonal P312 [149] -0.064 0.004 MP 1.51 1.74 ab plane -0.61 . . . . DFT mp-673635
MMD-1260 Fe2N 6 18 orthorhombic P2_12_12 [18] -0.031 0.058 MP 0.97 1.20 c 1.26 0.10 -1.16 . . DFT mp-684744
MMD-1261 Fe24N11 4 140 monoclinic C2/c [15] -0.035 0.050 MP 1.10 1.34 . . . . . . DFT mp-684887
MMD-1264 FeN 4 8 cubic F-43m [216] -0.133 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-6988
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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