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 17 entries out of 17 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-36 FeCo4N 2 12 tetragonal I4/m [87] 0.028 0.072 AGA search 1.28 1.46 ab plane -1.89 . . . . DFT DOI link
MMD-126 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.43 . . . . DFT DOI link
MMD-153 Fe4NiB 2 12 tetragonal I4/m [87] 0.149 . AGA search 1.39 1.63 c 1.19 . . . . DFT MS
MMD-227 Co5N 2 12 tetragonal I4/m [87] 0.064 0.064 AGA search 1.14 1.30 ab plane -2.42 . . . . DFT MS
MMD-228 Co5N 2 12 tetragonal I4/m [87] 0.064 0.064 AGA search 1.14 1.30 ab plane -2.42 . . . . DFT MS
MMD-232 Co5N 2 12 tetragonal I4/m [87] 0.064 0.064 AGA search 1.15 1.30 ab plane -2.42 . . . . DFT MS
MMD-254 Co5N 2 12 tetragonal I4/m [87] 0.098 0.098 AGA search 1.05 1.29 ab plane -2.71 . . . . DFT MS
MMD-268 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.43 . . . . DFT MS
MMD-300 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.44 . . . . DFT MS
MMD-305 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.43 . . . . DFT MS
MMD-806 Co4Ge 2 10 tetragonal I4/m [87] -0.038 0.043 AGA search 0.99 1.03 c 1.42 . . . . DFT MS
MMD-1053 Fe4C 2 10 tetragonal I4/m [87] 0.242 0.242 MP 0.00 0.00 . . . . . . DFT mp-1070333
MMD-1486 Ni4Mo 2 10 tetragonal I4/m [87] -0.089 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-11507
MMD-1583 Ni12P5 2 34 tetragonal I4/m [87] -0.468 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2790
MMD-1591 Zr9Ni11 2 40 tetragonal I4/m [87] -0.400 0.076 MP 0.00 0.00 . . . . . . DFT mp-30814
MMD-2264 Cr9FeB6 2 32 tetragonal I4/m [87] -0.420 . MP 0.07 0.08 . . . . . . DFT mp-1226337
MMD-3102 Nb5(NiP)4 2 26 tetragonal I4/m [87] -0.866 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-10430
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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