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: Zr-Co-N (79 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-56 Fe4Co2N 2 14 tetragonal P4mm [99] -0.019 0.066 AGA search 1.83 1.97 c 1.57 . . . . DFT DOI link
MMD-57 Fe4Co2N 2 14 tetragonal P4/mmm [123] -0.020 0.065 AGA search 1.89 2.02 c 1.82 . . . . DFT DOI link
MMD-364 Fe4Co2N 2 14 tetragonal P4mm [99] -0.019 0.066 AGA search 1.83 1.97 c 1.57 . . . . DFT MS
MMD-457 Fe4Co2N 2 14 tetragonal P4/mmm [123] -0.020 0.065 AGA search 1.89 2.02 c 1.82 . . . . DFT MS
MMD-458 Fe4Co2N 2 14 orthorhombic Pmmm [47] -0.016 0.069 AGA search 1.74 1.89 a -0.52 -1.19 -0.67 . . DFT MS
MMD-462 Fe4Co2N 4 28 orthorhombic Imm2 [44] -0.018 0.067 AGA search 1.86 2.02 c 0.97 1.70 0.73 . . DFT MS
MMD-461 Fe4Co2N 2 14 tetragonal P4/mmm [123] -0.012 0.073 AGA search 1.77 1.92 c 0.42 . . . . DFT MS
MMD-460 Fe4Co2N 2 14 tetragonal P4mm [99] -0.014 0.072 AGA search 1.76 1.91 c 0.58 . . . . DFT MS
MMD-456 Fe4Co2N 2 14 tetragonal P4mm [99] -0.019 0.066 AGA search 1.83 1.97 c 1.57 . . . . DFT MS
MMD-459 Fe4Co2N 2 14 tetragonal P4mm [99] -0.015 0.070 AGA search 1.72 1.88 c 1.04 . . . . 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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