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: Nb-Fe-Si (9 entries found)
Displaying 19 entries out of 19 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-350 Fe5Co3N2 1 10 tetragonal P-4m2 [115] -0.037 0.057 AGA search 1.66 1.82 ab plane -0.29 . . . . DFT MS
MMD-454 Fe3Co3N 2 14 tetragonal P-4m2 [115] -0.018 0.059 AGA search 1.59 1.74 c 0.69 . . . . DFT MS
MMD-477 Fe11Co5N2 1 18 tetragonal P-4m2 [115] -0.020 0.059 AGA search 1.93 2.05 c 0.79 . . . . DFT MS
MMD-481 Fe13Co3N2 1 18 tetragonal P-4m2 [115] -0.021 0.043 AGA search 1.98 2.09 c 1.22 . . . . DFT MS
MMD-484 Fe15CoN2 1 18 tetragonal P-4m2 [115] -0.025 0.017 AGA search 2.10 2.19 c 0.95 . . . . DFT MS
MMD-487 Fe3Co13N2 1 18 tetragonal P-4m2 [115] -0.009 0.028 AGA search 1.40 1.56 c 0.07 . . . . DFT MS
MMD-494 Fe9Co7N2 1 18 tetragonal P-4m2 [115] -0.017 0.066 AGA search 1.87 2.00 c 1.49 . . . . DFT MS
MMD-1827 Zn3CoS4 1 8 tetragonal P-4m2 [115] -0.630 . MP 0.37 0.22 . . . . . . DFT mp-1215500
MMD-2061 Zn(CoN)2 1 5 tetragonal P-4m2 [115] 0.459 . MP 0.00 0.00 . . . . . . DFT mvc-13747
MMD-2238 FeCuS2 1 4 tetragonal P-4m2 [115] -0.121 . MP 0.65 0.43 . . . . . . DFT mp-1224949
MMD-2245 Fe3CuAs2 1 6 tetragonal P-4m2 [115] 0.062 . MP 1.11 0.97 c 0.46 . . . . DFT mp-1225133
MMD-2254 CrFe3As2 1 6 tetragonal P-4m2 [115] -0.022 . MP 1.39 1.19 . . . . . . DFT mp-1226210
MMD-2408 FeCuS2 1 4 tetragonal P-4m2 [115] -0.277 . MP 0.86 0.56 . . . . . . DFT mp-640073
MMD-2451 Zn(FeN)2 1 5 tetragonal P-4m2 [115] 0.478 . MP 0.64 0.61 ab plane -2.10 . . . . DFT mvc-13889
MMD-2570 Mn3CoAs2 1 6 tetragonal P-4m2 [115] -0.128 0 (stable) MP 1.41 1.18 ab plane -1.05 . . . . DFT mp-1221723
MMD-3085 Mn2ZnN2 1 5 tetragonal P-4m2 [115] 0.405 . MP 1.01 0.89 . . . . . . DFT mvc-15728
MMD-3214 Zr4Ni3As8 1 15 tetragonal P-4m2 [115] -0.758 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1215378
MMD-3516 Zn(NiN)2 1 5 tetragonal P-4m2 [115] 0.485 . MP 0.00 0.00 . . . . . . DFT mvc-13905
MMD-3552 Cr8Co3NiS16 1 28 tetragonal P-4m2 [115] -0.588 . MP 0.94 0.66 . . . . . . DFT mp-1226110
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: