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: Al-Co-Si (3 entries found)
Displaying 50 entries out of 140 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-21 FeCo3N 1 5 cubic Pm-3m [221] -0.004 0.049 AGA search 1.48 1.66 a . . . 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-176 Fe4N 1 5 cubic Pm-3m [221] -0.037 0.017 AGA search 1.98 2.12 a . . . 0.00 . DFT MS
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-354 FeCo3N 1 5 cubic Pm-3m [221] -0.004 0.049 AGA search 1.48 1.66 a . . . 0.00 . DFT MS
MMD-730 FeSi 1 2 cubic Pm-3m [221] -0.484 0.027 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-834 Sc 1 1 cubic Pm-3m [221] 0.726 0.726 MP 0.82 0.36 . . . . . . DFT mp-1008681
MMD-893 MnN 1 2 cubic Pm-3m [221] 0.445 0.732 MP 0.89 1.28 a . . . 0.00 . DFT mp-1009128
MMD-916 MnZn 1 2 cubic Pm-3m [221] 0.077 0.090 MP 1.46 1.26 a . . . 0.01 . DFT mp-11503
MMD-917 MnZn3 1 4 cubic Pm-3m [221] -0.019 0 (stable) MP 0.69 0.57 a . . . 0.00 . DFT mp-11504
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-921 MnGe3 1 4 cubic Pm-3m [221] 0.338 0.389 MP 0.91 0.66 a . . . 0.00 . DFT mp-1186709
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-930 MnAl 1 2 cubic Pm-3m [221] -0.214 0.043 MP 0.94 0.85 a . . . 0.00 . DFT mp-12067
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-984 Mn3Pt 1 4 cubic Pm-3m [221] 0.083 0.254 MP 2.72 2.15 . . . . . . DFT mp-30785
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-988 MnS 1 2 cubic Pm-3m [221] -0.043 0.414 MP 1.67 1.30 a . . . 0.00 . DFT mp-556853
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-1035 FeCo3 1 4 cubic Pm-3m [221] 0.010 0.044 MP 1.85 1.95 a . . . 0.00 . DFT mp-1007852
MMD-1042 Cr3Fe 1 4 cubic Pm-3m [221] 0.243 0.243 MP 0.02 0.02 . . . . . . DFT mp-1008285
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-1049 CrFe3 1 4 cubic Pm-3m [221] 0.037 0.037 MP 0.70 0.72 . . . . . . DFT mp-1018081
MMD-1051 NbFe3 1 4 cubic Pm-3m [221] 0.017 0.133 MP 1.12 1.01 a . . . 0.00 . DFT mp-1065741
MMD-1083 AlFe3 1 4 cubic Pm-3m [221] -0.201 0 (stable) MP 1.72 1.65 a . . . 0.00 . DFT mp-1183162
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-1157 VFe 1 2 cubic Pm-3m [221] -0.137 0.018 MP 0.40 0.39 a . . . 0.00 . DFT mp-1335
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-1162 Fe3Pt 1 4 cubic Pm-3m [221] -0.080 0.040 MP 2.12 1.90 <111> . . . -0.18 . DFT mp-1649
MMD-1170 Fe15Co 1 16 cubic Pm-3m [221] -0.015 0 (stable) MP 2.25 2.27 a . . . 0.01 . DFT mp-18695
MMD-1174 Fe11Si5 1 16 cubic Pm-3m [221] -0.351 0.016 MP 0.79 0.85 a . . . 0.00 . DFT mp-19800
MMD-1175 GaFe3 1 4 cubic Pm-3m [221] -0.127 0 (stable) MP 1.74 1.66 a . . . 0.00 . DFT mp-19870
MMD-1178 FeSe 1 2 cubic Pm-3m [221] 0.250 0.519 MP 0.95 0.78 a . . . 0.01 . DFT mp-20120
MMD-1181 Fe3Ge 1 4 cubic Pm-3m [221] -0.097 0.005 MP 1.60 1.56 a . . . 0.01 . DFT mp-20344
MMD-1187 Fe4P 1 5 cubic Pm-3m [221] 0.411 0.696 MP 1.90 1.57 a . . . 0.01 . DFT mp-20885
MMD-1188 FeCo 1 2 cubic Pm-3m [221] -0.068 0 (stable) MP 2.25 2.29 a . . . 0.00 . DFT mp-2090
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-1214 TiFe 1 2 cubic Pm-3m [221] -0.422 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-305
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-1243 Fe13Ge3 1 16 cubic Pm-3m [221] -0.077 0 (stable) MP 1.68 1.67 a . . . 0.00 . DFT mp-601833
MMD-1244 Fe9Co7 1 16 cubic Pm-3m [221] -0.068 0 (stable) MP 2.29 2.30 a . . . 0.00 . DFT mp-601842
MMD-1254 FePt3 1 4 cubic Pm-3m [221] -0.180 0 (stable) MP 1.07 0.86 a . . . 0.20 . DFT mp-649
MMD-1283 Fe3Ni 1 4 cubic Pm-3m [221] 0.042 0.077 MP 2.04 2.06 a . . . 0.00 . DFT mp-999189
MMD-1288 Nb3Fe 1 4 cubic Pm-3m [221] 0.264 0.327 MP 0.61 0.43 . . . . . . DFT mp-999440
MMD-1295 CoNi 1 2 cubic Pm-3m [221] 0.156 0.172 MP 1.18 1.24 a . . . 0.00 . DFT mp-1006883
MMD-1296 CoMo 1 2 cubic Pm-3m [221] 0.254 0.296 MP 1.04 0.90 a . . . 0.00 . DFT mp-1006884
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-1298 Co3Ni 1 4 cubic Pm-3m [221] -0.001 0.023 MP 1.42 1.53 a . . . 0.00 . DFT mp-1008349
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-1301 MnCo 1 2 cubic Pm-3m [221] 0.029 0.039 MP 1.98 2.15 a . . . 0.01 . DFT mp-1009133
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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