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-Ge (27 entries found)
Displaying 7 entries out of 7 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-1072 Fe2Mo 4 12 hexagonal P6_3/mmc [194] -0.011 0 (stable) MP 0.38 0.36 ab plane -4.83 . . . . DFT mp-1095682
MMD-1099 Fe25Mo4 2 58 cubic I-43m [217] 0.066 0.071 MP 1.60 1.56 a . . . 0.00 . DFT mp-1193426
MMD-1108 Fe13Mo9 4 88 monoclinic C2/m [12] -0.010 0.000 MP 0.35 0.33 . . . . . . DFT mp-1213182
MMD-1133 FeMo2 4 12 orthorhombic Fmmm [69] 0.073 0.078 MP 0.68 0.54 a -0.21 0.51 0.72 . . DFT mp-1224941
MMD-1150 Fe4Mo 2 10 tetragonal I4/mmm [139] 0.175 0.182 MP 1.79 1.66 ab plane -1.06 . . . . DFT mp-1225226
MMD-1237 Fe7Mo6 3 39 trigonal R-3m [166] -0.010 0 (stable) MP 0.51 0.46 ab plane -0.36 . . . . DFT mp-569594
MMD-1280 Fe3Mo 2 8 hexagonal P6_3/mmc [194] 0.064 0.072 MP 0.32 0.31 c 0.09 . . . . DFT mp-985475
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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