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: Fe-Se (15 entries found)
Displaying 10 entries out of 10 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-1083 AlFe3 1 4 cubic Pm-3m [221] -0.201 0 (stable) MP 1.72 1.65 a . . . 0.00 . DFT mp-1183162
MMD-1098 Al8Fe5 4 52 cubic I-43m [217] -0.279 0.038 MP 0.58 0.51 a . . . 0.00 . DFT mp-1193259
MMD-1109 Al12Fe7 1 19 triclinic P-1 [2] -0.315 0 (stable) MP 0.43 0.37 . . . . . . DFT mp-1214901
MMD-1217 AlFe2 8 24 cubic Fd-3m [227] -0.110 0.134 MP 1.16 1.08 a . . . 0.00 . DFT mp-31184
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-1179 AlFe3 4 16 cubic Fm-3m [225] -0.197 0.004 MP 1.49 1.47 <111> . . . -0.00 . DFT mp-2018
MMD-1238 Al6Fe 4 28 orthorhombic Cmcm [63] -0.195 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-570001
MMD-1279 Al3Fe 2 8 hexagonal P6_3/mmc [194] -0.155 0.097 MP 0.10 0.08 ab plane -0.12 . . . . DFT mp-984873
MMD-1282 AlFe2 1 3 hexagonal P6/mmm [191] -0.143 0.101 MP 1.50 1.38 ab plane -0.32 . . . . DFT mp-985579
MMD-1281 AlFe 1 2 hexagonal P6/mmm [191] 0.485 0.816 MP 1.17 0.98 c 4.78 . . . . DFT mp-985578
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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