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: Ti-Ni-Ge (3 entries found)
Displaying 12 entries out of 12 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-890 Mn3N2 1 5 trigonal P-3m1 [164] -0.077 0.197 MP 0.40 0.50 c 0.11 . . . . DFT mp-1001117
MMD-893 MnN 1 2 cubic Pm-3m [221] 0.445 0.732 MP 0.89 1.28 a . . . 0.00 . DFT mp-1009128
MMD-894 MnN 4 8 cubic F-43m [216] -0.287 0 (stable) MP 0.56 0.66 <111> . . . -0.01 . DFT mp-1009130
MMD-908 Mn3N4 2 14 hexagonal P6_3/m [176] -0.043 0.203 MP 0.00 0.00 . . . . . . DFT mp-1080197
MMD-909 Mn3N4 4 28 orthorhombic Pnma [62] -0.126 0.120 MP 0.45 0.56 a -0.10 0.09 0.18 . . DFT mp-1080204
MMD-946 Mn2N 1 3 trigonal P-3m1 [164] -0.196 0.069 MP 1.54 1.77 c 0.97 . . . . DFT mp-1221793
MMD-953 Mn3N2 2 10 tetragonal I4/mmm [139] -0.172 0.102 MP 1.63 1.92 ab plane -3.59 . . . . DFT mp-12857
MMD-986 Mn4N 1 5 cubic Pm-3m [221] -0.162 0 (stable) MP 0.27 0.30 <111> . . . -0.01 . DFT mp-505622
MMD-1008 MnN 4 8 cubic Fm-3m [225] -0.187 0.100 MP 1.47 1.94 a . . . 0.00 . DFT mp-6933
MMD-1025 Mn2N 4 12 orthorhombic Pbcn [60] -0.265 0 (stable) MP 1.34 1.59 a -1.00 -0.58 0.42 . . DFT mp-9981
MMD-1027 MnN 2 4 hexagonal P6_3mc [186] -0.205 0.082 MP 0.70 0.82 c 0.83 . . . . DFT mp-999517
MMD-1031 MnN 2 4 monoclinic Pm [6] -0.016 0.271 MP 0.71 0.84 a -0.14 0.34 0.48 . . DFT mvc-13808
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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