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: Co-N (183 entries found)
Displaying 18 entries out of 18 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-828 Fe3P 8 32 tetragonal I-4 [82] -0.353 0.003 AGA search 1.42 1.47 c 1.45 0.05 -1.41 . . DFT MS
MMD-829 Co3P 8 32 tetragonal I-4 [82] -0.337 0.051 AGA search 0.72 0.77 c 0.37 0.01 -0.36 . . DFT MS
MMD-830 Fe3P 8 32 tetragonal I-4 [82] -0.356 0.000 AGA search 1.41 1.47 ab plane -0.15 -0.00 0.15 . . DFT MS
MMD-832 Co3P 8 32 tetragonal I-4 [82] -0.341 0.047 AGA search 0.72 0.78 c 0.24 0.00 -0.24 . . DFT MS
MMD-963 Mn3P 8 32 tetragonal I-4 [82] -0.353 0.021 MP 0.26 0.27 . . . . . . DFT mp-19884
MMD-1078 YFe2 20 60 tetragonal I-4 [82] -0.076 0.001 MP 1.07 0.78 c 0.01 . . . . DFT mp-1178773
MMD-1082 Fe3B 8 32 tetragonal I-4 [82] -0.206 0.028 MP 1.48 1.77 ab plane -0.73 . . . . DFT mp-1181327
MMD-1171 Fe3P 8 32 tetragonal I-4 [82] -0.357 0 (stable) MP 1.42 1.48 c 0.01 . . . . DFT mp-18708
MMD-1348 Co3P 8 32 tetragonal I-4 [82] -0.341 0.047 MP 0.72 0.78 ab plane -0.23 . . . . DFT mp-1213762
MMD-1573 Ni3P 8 32 tetragonal I-4 [82] -0.432 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2296
MMD-1703 Co2MoS4 2 14 tetragonal I-4 [82] -0.308 . MP 0.06 0.03 . . . . . . DFT mp-1023124
MMD-1992 Ga2CoS4 2 14 tetragonal I-4 [82] -0.528 . MP 0.43 0.24 . . . . . . DFT mp-4152
MMD-2485 Fe2NiB 8 32 tetragonal I-4 [82] -0.203 . MP 1.06 1.30 ab plane -0.16 . . . . DFT mp-1184343
MMD-2594 Fe2NiP 8 32 tetragonal I-4 [82] -0.339 . MP 1.04 1.08 ab plane -0.61 . . . . DFT mp-1224713
MMD-2771 Fe2NiP 8 32 tetragonal I-4 [82] -0.383 . MP 0.94 1.00 c 0.11 . . . . DFT mp-571370
MMD-3011 Mn(GaS2)2 2 14 tetragonal I-4 [82] -0.655 0 (stable) MP 0.71 0.37 . . . . . . DFT mp-20025
MMD-3017 Mn(GaSe2)2 2 14 tetragonal I-4 [82] -0.550 0 (stable) MP 0.71 0.33 . . . . . . DFT mp-20261
MMD-3730 Cr3P 8 32 tetragonal I-4 [82] -0.354 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-7806
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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