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: Ti-Fe-Se (6 entries found)
Displaying 11 entries out of 11 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-1035 FeCo3 1 4 cubic Pm-3m [221] 0.010 0.044 MP 1.85 1.95 a . . . 0.00 . DFT mp-1007852
MMD-1068 Fe7Co 2 16 cubic Im-3m [229] -0.025 0 (stable) MP 2.31 2.30 a . . . 0.01 . DFT mp-1080603
MMD-1073 FeCo9 1 10 tetragonal P4/mmm [123] 0.619 0.633 MP 1.79 1.60 ab plane -0.04 . . . . DFT mp-1096987
MMD-1140 FeCo 2 4 orthorhombic Cmmm [65] -0.021 0.047 MP 2.19 2.22 b -0.85 -1.13 -0.27 . . DFT mp-1225016
MMD-1142 FeCo3 1 4 tetragonal P4/mmm [123] 0.030 0.065 MP 1.82 1.98 ab plane -0.00 . . . . DFT mp-1225083
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-1188 FeCo 1 2 cubic Pm-3m [221] -0.068 0 (stable) MP 2.25 2.29 a . . . 0.00 . DFT mp-2090
MMD-1242 Fe3Co 1 4 tetragonal P4/mmm [123] -0.051 0 (stable) MP 2.32 2.34 c 4.55 . . . . DFT mp-601820
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-1245 Fe11Co5 1 16 tetragonal P4/mmm [123] -0.061 0 (stable) MP 2.31 2.32 c 0.02 . . . . DFT mp-601848
MMD-1252 Fe13Co3 1 16 tetragonal P4/mmm [123] -0.038 0.000 MP 2.34 2.34 c 0.09 . . . . DFT mp-641526
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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