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: Co-Mo-P (3 entries found)
Displaying 30 entries out of 30 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-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-127 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 b 0.04 -0.97 -1.01 . . DFT DOI link
MMD-128 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.26 0.24 . . DFT DOI link
MMD-129 Co5N 4 24 monoclinic C2 [5] 0.069 0.069 AGA search 1.08 1.24 b 0.49 -0.06 -0.55 . . DFT DOI link
MMD-130 Co5N 4 24 monoclinic C2/c [15] 0.071 0.071 AGA search 1.18 1.35 c 0.29 1.33 1.04 . . DFT DOI link
MMD-131 Co5N 4 24 orthorhombic Cmcm [63] 0.080 0.080 AGA search 1.17 1.34 c 0.04 0.62 0.57 . . DFT DOI link
MMD-132 Co5N 4 24 orthorhombic C222_1 [20] 0.082 0.082 AGA search 1.08 1.24 c 0.08 0.04 -0.04 . . DFT DOI link
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-229 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.53 -0.22 0.30 . . DFT MS
MMD-230 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.52 -0.25 0.27 . . DFT MS
MMD-231 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.52 -0.27 0.25 . . 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-233 Co5N 4 24 orthorhombic Cmcm [63] 0.064 0.064 AGA search 1.26 1.41 c 0.04 -0.98 -1.01 . . DFT MS
MMD-234 Co5N 4 24 orthorhombic Cmmm [65] 0.064 0.064 AGA search 1.27 1.42 a -0.50 -0.23 0.27 . . DFT MS
MMD-253 Co5N 4 24 monoclinic C2 [5] 0.106 0.106 AGA search 0.97 1.20 b 0.40 -0.16 -0.56 . . 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-260 Co5N 4 24 monoclinic C2 [5] 0.070 0.070 AGA search 1.08 1.24 b 0.50 -0.05 -0.55 . . DFT MS
MMD-261 Co5N 4 24 monoclinic C2 [5] 0.106 0.106 AGA search 0.97 1.20 b 0.40 -0.16 -0.56 . . 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-269 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.05 -0.96 -1.01 . . DFT MS
MMD-270 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.27 0.24 . . 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-301 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.04 -0.97 -1.01 . . DFT MS
MMD-302 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.04 -0.96 -1.00 . . DFT MS
MMD-303 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.26 0.24 . . DFT MS
MMD-304 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.50 -0.26 0.24 . . 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-306 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 c 0.05 -0.96 -1.01 . . DFT MS
MMD-307 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.27 0.24 . . 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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: