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: Nb-Fe (11 entries found)
Displaying 24 entries out of 24 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-48 FeCo5N 2 14 tetragonal P4mm [99] 0.015 0.053 AGA search 1.49 1.64 c 0.53 . . . . DFT DOI link
MMD-60 Fe5CoN 2 14 tetragonal P4mm [99] -0.010 0.057 AGA search 1.92 2.05 c 1.52 . . . . DFT DOI link
MMD-50 FeCo5N 2 14 tetragonal P4mm [99] 0.024 0.062 AGA search 1.46 1.61 ab plane -0.43 . . . . DFT DOI link
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-90 Fe5Co3N 1 9 tetragonal P4mm [99] -0.017 0.065 AGA search 1.93 2.05 c 1.46 . . . . DFT DOI link
MMD-373 Fe6Co2N 1 9 tetragonal P4mm [99] -0.016 0.058 AGA search 1.94 2.08 ab plane -0.43 . . . . DFT MS
MMD-364 Fe4Co2N 2 14 tetragonal P4mm [99] -0.019 0.066 AGA search 1.83 1.97 c 1.57 . . . . DFT MS
MMD-375 Fe5Co3N 1 9 tetragonal P4mm [99] -0.017 0.065 AGA search 1.93 2.05 c 1.46 . . . . DFT MS
MMD-334 Fe6Co2N 1 9 tetragonal P4mm [99] -0.016 0.058 AGA search 1.94 2.08 ab plane -0.46 . . . . 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-362 FeCo5N 2 14 tetragonal P4mm [99] 0.015 0.053 AGA search 1.49 1.64 c 0.49 . . . . 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-480 Fe13Co3N2 1 18 tetragonal P4mm [99] -0.022 0.042 AGA search 1.98 2.09 c 1.14 . . . . DFT MS
MMD-451 FeCo5N 2 14 tetragonal P4mm [99] 0.015 0.053 AGA search 1.49 1.65 c 0.60 . . . . 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
MMD-476 Fe5Co3N 1 9 tetragonal P4mm [99] -0.017 0.065 AGA search 1.93 2.05 c 1.46 . . . . DFT MS
MMD-492 Fe7Co9N2 1 18 tetragonal P4mm [99] -0.008 0.060 AGA search 1.46 1.62 c 0.14 . . . . DFT MS
MMD-489 Fe5Co11N2 1 18 tetragonal P4mm [99] -0.021 0.031 AGA search 1.41 1.56 c 0.20 . . . . DFT MS
MMD-495 Fe9Co7N2 1 18 tetragonal P4mm [99] -0.014 0.069 AGA search 1.85 1.98 c 1.82 . . . . DFT MS
MMD-2889 MnAl2Cr3 1 6 tetragonal P4mm [99] -0.167 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1221662
MMD-3248 Ti4Al11Ni 1 16 tetragonal P4mm [99] -0.397 . MP 0.04 0.03 . . . . . . DFT mp-1217228
MMD-3264 Ni11(GeSe2)2 1 17 tetragonal P4mm [99] -0.271 . MP 0.00 0.00 . . . . . . DFT mp-1220046
MMD-3319 Al2Cu2Ni 2 10 tetragonal P4mm [99] -0.263 . MP 0.00 0.00 . . . . . . DFT mp-1228962
MMD-3271 Ni17(GeSe)4 1 25 tetragonal P4mm [99] -0.276 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1220298
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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