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-S (12 entries found)
Displaying 50 entries out of 302 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-3 Ni 4 4 cubic Fm-3m [225] 0.000 0 (stable) fcc Ni 0.65 0.68 a 0.00 0.00 0.00 0.00 401.8 DFT mp-23
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-146 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 a . . . 0.00 . DFT DOI link
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-191 Fe3Ge 4 16 cubic Fm-3m [225] -0.102 0.000 AGA search 1.36 1.36 a . . . 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-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-263 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-264 Co8N 4 36 cubic Fm-3m [225] 0.046 0.046 AGA search 1.24 1.45 a . . . 0.00 . DFT MS
MMD-274 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-275 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-315 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 a . . . 0.00 . DFT MS
MMD-319 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-320 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 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-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-399 Fe2Co6N 4 36 cubic Fm-3m [225] -0.026 0.019 AGA search 1.40 1.58 <111> . . . -0.00 . 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-701 Ni8N 4 36 cubic Fm-3m [225] 0.068 0.045 AGA search 0.30 0.34 . . . . . . DFT MS
MMD-745 Fe3Si 4 16 cubic Fm-3m [225] -0.320 0.000 AGA search 1.24 1.32 . . . . . . DFT DOI link
MMD-838 Co 4 4 cubic Fm-3m [225] 0.014 0.014 MP 1.66 1.77 . . . . . . DFT mp-102
MMD-859 Pt 4 4 cubic Fm-3m [225] 0.000 0 (stable) bulk Pt 0.00 0.00 . . . . . . DFT mp-126
MMD-864 Fe 4 4 cubic Fm-3m [225] 0.151 0.151 MP 2.60 2.50 . . . . . . DFT mp-150
MMD-866 Cu 4 4 cubic Fm-3m [225] 0.000 0 (stable) bulk Cu 0.00 0.00 . . . . . . DFT mp-30
MMD-868 Sc 4 4 cubic Fm-3m [225] 0.049 0.049 MP 0.00 0.00 . . . . . . DFT mp-36
MMD-876 Ti 4 4 cubic Fm-3m [225] 0.054 0.054 MP 0.00 0.00 . . . . . . DFT mp-6985
MMD-880 V 4 4 cubic Fm-3m [225] 0.241 0.241 MP 0.00 0.00 . . . . . . DFT mp-8632
MMD-881 Cr 4 4 cubic Fm-3m [225] 0.387 0.387 MP 0.00 0.00 . . . . . . DFT mp-8633
MMD-882 Mn 4 4 cubic Fm-3m [225] 0.088 0.088 MP 0.00 0.00 . . . . . . DFT mp-8634
MMD-883 Zr 4 4 cubic Fm-3m [225] 0.039 0.039 MP 0.00 0.00 . . . . . . DFT mp-8635
MMD-885 Y 4 4 cubic Fm-3m [225] 0.029 0.029 MP 0.00 0.00 . . . . . . DFT mp-9
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-954 Y6Mn23 4 116 cubic Fm-3m [225] 0.034 0.034 MP 0.44 0.34 . . . . . . DFT mp-1355
MMD-965 Mn3Si 4 16 cubic Fm-3m [225] -0.314 0 (stable) MP 0.25 0.26 . . . . . . DFT mp-20211
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-987 Mn23C6 4 116 cubic Fm-3m [225] -0.072 0 (stable) MP 0.09 0.11 . . . . . . DFT mp-542830
MMD-1008 MnN 4 8 cubic Fm-3m [225] -0.187 0.100 MP 1.47 1.94 a . . . 0.00 . DFT mp-6933
MMD-1016 Mn3Ge 4 16 cubic Fm-3m [225] 0.074 0.128 MP 0.09 0.08 . . . . . . DFT mp-865027
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-1029 Mn3Ga 4 16 cubic Fm-3m [225] 0.058 0.112 MP 1.00 0.93 <111> . . . -0.01 . DFT mp-999550
MMD-1036 Fe3Ni 4 16 cubic Fm-3m [225] 0.024 0.059 MP 2.16 2.17 a . . . 0.00 . DFT mp-1007853
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-1041 Cr3Fe 4 16 cubic Fm-3m [225] 0.110 0.110 MP 0.48 0.48 . . . . . . DFT mp-1008282
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-1047 CrFe3 4 16 cubic Fm-3m [225] 0.052 0.052 MP 1.37 1.40 . . . . . . DFT mp-1018067
MMD-1085 Fe3Cu 4 16 cubic Fm-3m [225] 0.179 0.179 MP 1.82 1.92 a . . . 0.00 . DFT mp-1184260
MMD-1091 V3Fe 4 16 cubic Fm-3m [225] -0.143 0.033 MP 0.00 0.00 . . . . . . DFT mp-1187697
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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