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: Fe-Co-N (272 entries found)
Displaying 50 entries out of 89 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-80 FeCo7N 4 36 cubic F-43m [216] 0.008 0.038 AGA search 1.37 1.53 <111> . . . -0.01 . DFT DOI link
MMD-82 Fe2Co6N 4 36 cubic Fm-3m [225] -0.028 0.017 AGA search 1.41 1.57 <111> . . . -0.00 . DFT DOI link
MMD-120 Co4N 1 5 cubic Pm-3m [221] 0.075 0.075 AGA search 1.26 1.43 <111> . . . -0.00 . DFT DOI link
MMD-190 Fe3Ge 1 4 cubic Pm-3m [221] -0.097 0.004 AGA search 1.60 1.55 <111> . . . -0.00 . DFT MS
MMD-235 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 <111> . . . -0.00 . DFT MS
MMD-378 Fe2Co6N 4 36 cubic Fm-3m [225] -0.028 0.017 AGA search 1.41 1.57 <111> . . . -0.00 . DFT MS
MMD-379 FeCo7N 4 36 cubic F-43m [216] 0.008 0.038 AGA search 1.37 1.53 <111> . . . -0.00 . DFT MS
MMD-381 Fe2Co6N 4 36 cubic Fm-3m [225] -0.028 0.017 AGA search 1.41 1.57 <111> . . . -0.00 . DFT MS
MMD-385 Fe2Co6N 4 36 cubic Fm-3m [225] -0.028 0.017 AGA search 1.41 1.57 <111> . . . -0.00 . DFT MS
MMD-397 FeCo7N 4 36 cubic F-43m [216] 0.009 0.038 AGA search 1.36 1.53 <111> . . . -0.01 . DFT MS
MMD-399 Fe2Co6N 4 36 cubic Fm-3m [225] -0.026 0.019 AGA search 1.40 1.58 <111> . . . -0.00 . DFT MS
MMD-486 FeCo7N 4 36 cubic F-43m [216] 0.008 0.038 AGA search 1.37 1.53 <111> . . . -0.01 . DFT MS
MMD-488 Fe2Co6N 4 36 cubic Fm-3m [225] -0.028 0.017 AGA search 1.41 1.57 <111> . . . -0.00 . DFT MS
MMD-894 MnN 4 8 cubic F-43m [216] -0.287 0 (stable) MP 0.56 0.66 <111> . . . -0.01 . DFT mp-1009130
MMD-895 MnAs 4 8 cubic F-43m [216] 0.209 0.451 MP 1.83 0.91 <111> . . . -0.00 . DFT mp-1009131
MMD-903 MnGa4 2 10 cubic Im-3m [229] -0.155 0 (stable) MP 0.13 0.09 <111> . . . -0.02 . DFT mp-1069288
MMD-918 MnPt3 1 4 cubic Pm-3m [221] -0.350 0 (stable) MP 1.06 0.81 <111> . . . -0.08 . DFT mp-1180
MMD-920 Mn3Zn 4 16 cubic Fm-3m [225] 0.204 0.211 MP 1.28 1.21 <111> . . . -0.80 . DFT mp-1185979
MMD-922 Zr3Mn 1 4 cubic Pm-3m [221] 0.144 0.216 MP 0.87 0.49 <111> . . . -0.04 . DFT mp-1188027
MMD-955 MnSi 4 8 cubic P2_13 [198] -0.455 0 (stable) MP 0.49 0.49 <111> . . . -0.03 . DFT mp-1431
MMD-960 MnS 4 8 cubic F-43m [216] -0.373 0.084 MP 2.00 1.10 <111> . . . -0.00 . DFT mp-1783
MMD-964 Mn3Ge 1 4 cubic Pm-3m [221] -0.020 0.034 MP 1.34 1.28 <111> . . . -0.03 . DFT mp-20139
MMD-969 MnS 4 8 cubic Fm-3m [225] -0.315 0.141 MP 1.93 1.34 <111> . . . -0.00 . DFT mp-2065
MMD-976 MnSe 4 8 cubic F-43m [216] -0.337 0.004 MP 2.49 1.10 <111> . . . -0.00 . DFT mp-2293
MMD-986 Mn4N 1 5 cubic Pm-3m [221] -0.162 0 (stable) MP 0.27 0.30 <111> . . . -0.01 . DFT mp-505622
MMD-1018 MnSe 4 8 cubic Fm-3m [225] -0.323 0.017 MP 2.32 1.37 <111> . . . -0.00 . DFT mp-972
MMD-1019 Mn3Al 4 16 cubic Fm-3m [225] -0.059 0.070 MP 0.73 0.73 <111> . . . -0.03 . DFT mp-973149
MMD-1024 Mn3S 1 4 cubic Pm-3m [221] 0.166 0.394 MP 1.35 1.37 <111> . . . -0.00 . DFT mp-975439
MMD-1029 Mn3Ga 4 16 cubic Fm-3m [225] 0.058 0.112 MP 1.00 0.93 <111> . . . -0.01 . DFT mp-999550
MMD-1033 MnS2 16 48 cubic Fd-3m [227] -0.554 0.015 MP 0.98 0.62 <111> . . . -0.35 . DFT mvc-34
MMD-1037 FeNi3 4 16 cubic Fm-3m [225] 0.026 0.114 MP 1.11 1.16 <111> . . . -0.00 . DFT mp-1007854
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-1055 FeNi2 8 24 cubic Fd-3m [227] 0.107 0.188 MP 1.36 1.36 <111> . . . -0.00 . DFT mp-1072076
MMD-1057 Fe2Ni 8 24 cubic Fd-3m [227] 0.176 0.222 MP 1.60 1.61 <111> . . . -0.00 . DFT mp-1077745
MMD-1084 Fe3Se 1 4 cubic Pm-3m [221] 0.308 0.442 MP 1.98 1.99 <111> . . . -0.00 . DFT mp-1184256
MMD-1155 Fe4C 1 5 cubic P-43m [215] 0.479 0.479 MP 1.66 1.71 <111> . . . -0.42 . DFT mp-1246
MMD-1159 FeNi3 1 4 cubic Pm-3m [221] -0.088 0 (stable) MP 1.21 1.27 <111> . . . -0.00 . DFT mp-1418
MMD-1161 YFe2 8 24 cubic Fd-3m [227] -0.077 0 (stable) MP 1.08 0.78 <111> . . . -0.00 . DFT mp-1570
MMD-1162 Fe3Pt 1 4 cubic Pm-3m [221] -0.080 0.040 MP 2.12 1.90 <111> . . . -0.18 . DFT mp-1649
MMD-1164 ZrFe2 8 24 cubic Fd-3m [227] -0.299 0 (stable) MP 1.03 0.82 <111> . . . -0.00 . DFT mp-1718
MMD-1179 AlFe3 4 16 cubic Fm-3m [225] -0.197 0.004 MP 1.49 1.47 <111> . . . -0.00 . DFT mp-2018
MMD-1192 FeGe 4 8 cubic P2_13 [198] -0.091 0.031 MP 0.53 0.48 <111> . . . -0.00 . DFT mp-21255
MMD-1208 AlFe 1 2 cubic Pm-3m [221] -0.330 0 (stable) MP 0.36 0.35 <111> . . . -0.03 . DFT mp-2658
MMD-1224 ScFe2 8 24 cubic Fd-3m [227] -0.282 0 (stable) MP 0.91 0.75 <111> . . . -0.00 . DFT mp-540
MMD-1255 GaFe3 4 16 cubic Fm-3m [225] -0.088 0.039 MP 1.58 1.52 <111> . . . -0.00 . DFT mp-672661
MMD-1297 Co3Mo 1 4 cubic Pm-3m [221] -0.008 0.055 MP 0.17 0.17 <111> . . . -0.00 . DFT mp-1008279
MMD-1299 CoN 1 2 cubic Pm-3m [221] 0.991 0.991 MP 0.60 0.87 <111> . . . -0.01 . DFT mp-1008985
MMD-1304 AlCo3 1 4 cubic Pm-3m [221] -0.178 0.119 MP 0.97 0.99 <111> . . . -0.02 . DFT mp-1018101
MMD-1314 GaCo 1 2 cubic Pm-3m [221] -0.236 0 (stable) MP 0.04 0.04 <111> . . . -0.16 . DFT mp-1121
MMD-1319 Co3Se 1 4 cubic Pm-3m [221] 0.289 0.425 MP 0.16 0.16 <111> . . . -0.00 . DFT mp-1183684
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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: