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: Si-Ni-P (5 entries found)
Displaying 8 entries out of 8 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-722 Fe2Si 4 12 tetragonal P4/mmm [123] -0.361 0.023 AGA search 0.69 0.75 ab plane -0.13 . . . . DFT DOI link
MMD-731 Fe2Si 8 24 orthorhombic Cmcm [63] -0.378 0.006 AGA search 0.69 0.75 . . . . . . DFT DOI link
MMD-732 Fe2Si 4 12 tetragonal P4/nmm [129] -0.374 0.010 AGA search 0.71 0.77 c 0.09 . . . . DFT DOI link
MMD-733 Fe2Si 8 24 monoclinic C2/m [12] -0.363 0.021 AGA search 0.68 0.74 . . . . . . DFT DOI link
MMD-734 Fe2Si 4 12 monoclinic P2/m [10] -0.362 0.021 AGA search 0.66 0.72 b -0.06 -0.08 -0.02 . . DFT DOI link
MMD-1145 Fe2Si 2 6 tetragonal I4/mmm [139] -0.260 0.124 MP 0.79 0.85 c 2.04 . . . . DFT mp-1225177
MMD-1146 Fe2Si 2 6 tetragonal P4/mmm [123] -0.316 0.067 MP 0.76 0.81 c 1.30 . . . . DFT mp-1225186
MMD-1205 Fe2Si 2 6 trigonal P-3m1 [164] -0.380 0.004 MP 0.68 0.73 ab plane -0.69 . . . . DFT mp-22787
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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