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-Fe-B (3 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-46 Fe4CoN 2 12 orthorhombic Amm2 [38] -0.014 0.064 AGA search 1.83 1.98 c 0.89 0.88 -0.01 . . DFT DOI link
MMD-47 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.013 0.065 AGA search 1.83 1.97 c 1.47 1.40 -0.07 . . DFT DOI link
MMD-45 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.018 0.060 AGA search 1.85 1.99 c 1.12 1.15 0.04 . . DFT DOI link
MMD-446 Fe4CoN 2 12 orthorhombic Cmmm [65] -0.013 0.065 AGA search 1.80 1.95 a -1.35 0.23 1.57 . . DFT MS
MMD-358 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.018 0.060 AGA search 1.85 1.99 c 1.11 1.15 0.03 . . DFT MS
MMD-443 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.018 0.060 AGA search 1.85 1.99 c 1.12 1.15 0.03 . . DFT MS
MMD-449 Fe4CoN 4 24 orthorhombic Cmcm [63] -0.010 0.068 AGA search 1.71 1.88 a -0.02 -0.82 -0.80 . . DFT MS
MMD-448 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.013 0.065 AGA search 1.83 1.97 c 1.47 1.39 -0.07 . . DFT MS
MMD-444 Fe4CoN 4 24 orthorhombic Cmcm [63] -0.015 0.063 AGA search 1.76 1.93 a -0.51 -0.89 -0.38 . . DFT MS
MMD-445 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.015 0.063 AGA search 1.79 1.95 c 0.78 0.68 -0.10 . . DFT MS
MMD-447 Fe4CoN 4 24 orthorhombic Amm2 [38] -0.011 0.067 AGA search 1.75 1.92 c 0.66 0.58 -0.08 . . DFT MS
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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