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-N (85 entries found)
Displaying 14 entries out of 14 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-133 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT DOI link
MMD-134 Co6N 2 14 tetragonal P4/mmm [123] 0.062 0.062 AGA search 1.35 1.51 c 0.54 . . . . DFT DOI link
MMD-135 Co6N 2 14 triclinic P-1 [2] 0.065 0.065 AGA search 1.28 1.45 . . . . . . DFT DOI link
MMD-136 Co6N 4 28 orthorhombic Cmme [67] 0.066 0.066 AGA search 1.20 1.37 b -0.36 -2.08 -1.72 . . DFT DOI link
MMD-137 Co6N 4 28 orthorhombic Imma [74] 0.073 0.073 AGA search 1.22 1.38 b -0.87 -0.90 -0.03 . . DFT DOI link
MMD-138 Co6N 3 21 trigonal R-3 [148] 0.078 0.078 AGA search 1.20 1.37 ab plane -0.29 . . . . DFT DOI link
MMD-139 Co6N 2 14 orthorhombic Pnnm [58] 0.081 0.081 AGA search 1.21 1.37 b -0.06 -0.68 -0.62 . . DFT DOI link
MMD-140 Co6N 1 7 trigonal P-31m [162] 0.082 0.082 AGA search 1.24 1.41 c 0.54 . . . . DFT DOI link
MMD-271 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-272 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT MS
MMD-308 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-309 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT MS
MMD-310 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-311 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . 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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