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-P (9 entries found)
Displaying 18 entries out of 18 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-22 FeCo3N 4 20 tetragonal I4mm [107] 0.011 0.064 AGA search 1.47 1.65 c 1.27 . . . . DFT DOI link
MMD-31 Fe3CoN 4 20 tetragonal I4mm [107] -0.033 0.057 AGA search 1.73 1.91 c 0.96 . . . . DFT DOI link
MMD-33 Fe7CoN2 2 20 tetragonal I4mm [107] -0.032 0.042 AGA search 1.83 2.00 c 0.88 . . . . DFT DOI link
MMD-84 Fe3Co5N 2 18 tetragonal I4mm [107] -0.015 0.045 AGA search 1.41 1.57 c 0.36 . . . . DFT DOI link
MMD-100 Fe7CoN 2 18 tetragonal I4mm [107] -0.020 0.033 AGA search 2.02 2.12 c 1.35 . . . . DFT DOI link
MMD-377 Fe3Co5N 2 18 tetragonal I4mm [107] -0.015 0.045 AGA search 1.41 1.57 c 0.36 . . . . DFT MS
MMD-380 Fe3Co5N 2 18 tetragonal I4mm [107] -0.015 0.045 AGA search 1.41 1.57 c 0.36 . . . . DFT MS
MMD-383 Fe3Co5N 2 18 tetragonal I4mm [107] -0.015 0.045 AGA search 1.41 1.57 c 0.36 . . . . DFT MS
MMD-400 Fe3Co5N 2 18 tetragonal I4mm [107] -0.013 0.047 AGA search 1.39 1.58 c 0.36 . . . . DFT MS
MMD-417 Fe3CoN 4 20 tetragonal I4mm [107] -0.033 0.057 AGA search 1.73 1.91 c 0.97 . . . . DFT MS
MMD-420 Fe7CoN2 2 20 tetragonal I4mm [107] -0.032 0.042 AGA search 1.83 2.00 c 0.88 . . . . DFT MS
MMD-490 Fe3Co5N 2 18 tetragonal I4mm [107] -0.015 0.045 AGA search 1.41 1.57 c 0.36 . . . . DFT MS
MMD-633 Zr2Co18C 2 42 tetragonal I4mm [107] -0.041 0.101 AGA search 1.10 1.11 a -0.34 -0.34 0.01 . . DFT MS
MMD-1398 Co5Ge7 2 24 tetragonal I4mm [107] 0.406 0.577 MP 0.24 0.18 c 0.29 . . . . DFT mp-22732
MMD-1796 ZrGa2Co 20 80 tetragonal I4mm [107] -0.529 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1201034
MMD-2911 Mn2Al2Cu 2 10 tetragonal I4mm [107] -0.018 . MP 0.18 0.17 . . . . . . DFT mp-1221904
MMD-3181 ZrGa2Ni 20 80 tetragonal I4mm [107] -0.584 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1200150
MMD-3239 TiCuNi 2 6 tetragonal I4mm [107] -0.314 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1216850
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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