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-Ge (14 entries found)
Displaying 47 entries out of 47 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-117 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.54 . . DFT DOI link
MMD-225 Co4N 2 10 monoclinic P2_1/c [14] 0.069 0.069 AGA search 0.93 1.08 a -1.26 -0.68 0.58 . . DFT MS
MMD-250 Co4N 2 10 monoclinic P2_1/c [14] 0.097 0.097 AGA search 0.87 1.08 a -1.04 -0.80 0.24 . . DFT MS
MMD-266 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.53 . . DFT MS
MMD-294 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.23 -0.67 0.56 . . DFT MS
MMD-296 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.55 . . DFT MS
MMD-297 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.21 -0.67 0.54 . . DFT MS
MMD-911 MnS2 4 12 monoclinic P2_1/c [14] -0.263 0.305 MP 0.67 0.40 c 0.39 0.64 0.25 . . DFT mp-1095335
MMD-914 MnB4 4 20 monoclinic P2_1/c [14] -0.287 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1106184
MMD-1013 MnP4 6 30 monoclinic P2_1/c [14] -0.310 0.051 MP 0.20 0.15 . . . . . . DFT mp-769096
MMD-1204 FeS 12 24 monoclinic P2_1/c [14] -0.349 0.160 MP 0.12 0.11 . . . . . . DFT mp-22652
MMD-1209 FeP4 6 30 monoclinic P2_1/c [14] -0.378 0.001 MP 0.00 0.00 . . . . . . DFT mp-27164
MMD-1263 Fe7S8 2 30 monoclinic P2_1/c [14] -0.354 0.159 MP 0.15 0.13 . . . . . . DFT mp-685128
MMD-1272 Fe7S8 2 30 monoclinic P2_1/c [14] -0.356 0.157 MP 0.17 0.15 . . . . . . DFT mp-850411
MMD-1373 CoP2 4 12 monoclinic P2_1/c [14] -0.550 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-14285
MMD-1377 Al9Co2 2 22 monoclinic P2_1/c [14] -0.326 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-16488
MMD-1406 CoAs2 4 12 monoclinic P2_1/c [14] -0.307 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2715
MMD-1424 Y8Co5 4 52 monoclinic P2_1/c [14] -0.161 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-573425
MMD-1490 NiS2 2 6 monoclinic P2_1/c [14] -0.257 0.041 MP 0.00 0.00 . . . . . . DFT mp-1180046
MMD-1628 NiP4 6 30 monoclinic P2_1/c [14] -0.171 0.078 MP 0.00 0.00 . . . . . . DFT mp-769108
MMD-1642 NiS2 2 6 monoclinic P2_1/c [14] -0.239 0.059 MP 0.00 0.00 . . . . . . DFT mp-850131
MMD-1818 Al11(CoSi)6 4 92 monoclinic P2_1/c [14] -0.428 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1214980
MMD-1874 CoCuS4 2 12 monoclinic P2_1/c [14] -0.237 . MP 0.06 0.05 . . . . . . DFT mp-1226070
MMD-1898 Nb5CoN9 4 60 monoclinic P2_1/c [14] -0.539 . MP 0.00 0.00 . . . . . . DFT mp-1245718
MMD-1987 CoAsS 4 12 monoclinic P2_1/c [14] -0.250 . MP 0.00 0.00 . . . . . . DFT mp-3699
MMD-2095 FeAsSe 4 12 monoclinic P2_1/c [14] -0.314 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1101894
MMD-2096 FePS 4 12 monoclinic P2_1/c [14] -0.545 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1101971
MMD-2101 FePSe 4 12 monoclinic P2_1/c [14] -0.377 . MP 0.00 0.00 . . . . . . DFT mp-1103067
MMD-2287 FeSiN2 4 16 monoclinic P2_1/c [14] -0.208 . MP 0.45 0.55 . . . . . . DFT mp-1245541
MMD-2324 FeGeN2 4 16 monoclinic P2_1/c [14] 0.189 . MP 1.00 0.95 a -0.23 -0.05 0.18 . . DFT mp-1246992
MMD-2364 Al3Fe2Si3 8 64 monoclinic P2_1/c [14] -0.354 . MP 0.00 0.00 . . . . . . DFT mp-29066
MMD-2393 FeAsS 4 12 monoclinic P2_1/c [14] -0.449 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-561511
MMD-2605 FeNiSe4 2 12 monoclinic P2_1/c [14] -0.267 . MP 0.13 0.09 . . . . . . DFT mp-1224875
MMD-2607 FeNiS4 2 12 monoclinic P2_1/c [14] -0.363 . MP 0.22 0.18 . . . . . . DFT mp-1224893
MMD-2625 FeCoS4 2 12 monoclinic P2_1/c [14] -0.436 . MP 0.16 0.14 c 0.14 0.19 0.05 . . DFT mp-1225004
MMD-2650 CoNiS4 2 12 monoclinic P2_1/c [14] -0.297 . MP 0.07 0.06 . . . . . . DFT mp-1226064
MMD-2652 CoNiSe4 2 12 monoclinic P2_1/c [14] -0.255 . MP 0.00 0.00 . . . . . . DFT mp-1226084
MMD-2665 Mn3Co8N9 4 80 monoclinic P2_1/c [14] 0.176 . MP 0.06 0.07 . . . . . . DFT mp-1245346
MMD-2667 Mn3Ni8N9 4 80 monoclinic P2_1/c [14] 0.246 . MP 0.00 0.00 . . . . . . DFT mp-1245427
MMD-2715 Mn10CoN9 4 80 monoclinic P2_1/c [14] 0.011 . MP 0.01 0.01 . . . . . . DFT mp-1246831
MMD-2877 MnZnSe4 2 12 monoclinic P2_1/c [14] -0.134 . MP 0.19 0.10 . . . . . . DFT mp-1221523
MMD-2878 MnZnS4 2 12 monoclinic P2_1/c [14] -0.402 . MP 0.17 0.12 . . . . . . DFT mp-1221529
MMD-2892 MnCuSe4 2 12 monoclinic P2_1/c [14] -0.200 0 (stable) MP 0.65 0.37 . . . . . . DFT mp-1221692
MMD-2940 Mn3V8N9 4 80 monoclinic P2_1/c [14] -0.789 . MP 0.22 0.27 . . . . . . DFT mp-1245484
MMD-2964 Mn10CrN9 4 80 monoclinic P2_1/c [14] -0.107 . MP 0.45 0.55 . . . . . . DFT mp-1246030
MMD-2974 Mn3Zn8N9 4 80 monoclinic P2_1/c [14] 0.164 . MP 0.30 0.28 . . . . . . DFT mp-1246513
MMD-3633 CrN2 8 24 monoclinic P2_1/c [14] 0.117 0.471 MP 0.00 0.00 . . . . . . DFT mp-1096918
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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