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: Cr-Ge (3 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-1075 Y2Fe17 3 57 trigonal R-3m [166] -0.014 0.021 MP 1.97 1.71 ab plane -1.57 . . . . DFT mp-1105569
MMD-1076 YFe5 1 6 hexagonal P6/mmm [191] -0.056 0 (stable) MP 1.62 1.32 ab plane -2.19 . . . . DFT mp-11385
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-1079 YFe2 64 192 cubic I-43m [217] -0.075 0.002 MP 1.05 0.77 . . . . . . DFT mp-1178900
MMD-1080 YFe2 32 96 cubic I-43m [217] -0.076 0.001 MP 1.06 0.77 . . . . . . DFT mp-1178900p
MMD-1095 YFe3 6 24 hexagonal P6_3/mmc [194] -0.071 0 (stable) MP 1.39 1.06 ab plane -0.78 . . . . DFT mp-1192321
MMD-1101 Y2Fe17 2 38 hexagonal P6_3/mmc [194] -0.015 0.020 MP 2.02 1.74 ab plane -1.12 . . . . DFT mp-1196012
MMD-1158 Y3Fe29 2 64 monoclinic C2/m [12] -0.011 0.021 MP 1.99 1.75 . . . . . . DFT mp-13412
MMD-1161 YFe2 8 24 cubic Fd-3m [227] -0.077 0 (stable) MP 1.08 0.78 <111> . . . -0.00 . DFT mp-1570
MMD-1215 Y6Fe23 4 116 cubic Fm-3m [225] -0.051 0.012 MP 1.71 1.33 . . . . . . DFT mp-30641
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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