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: Fe-Co-N (272 entries found)
Displaying 35 entries out of 35 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-322 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 c 0.18 0.11 -0.08 . . DFT MS
MMD-241 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.23 1.39 a -0.52 -0.38 0.14 . . DFT MS
MMD-264 Co8N 4 36 cubic Fm-3m [225] 0.046 0.046 AGA search 1.24 1.45 a . . . 0.00 . DFT MS
MMD-318 Co8N 2 18 orthorhombic Cmmm [65] 0.043 0.043 AGA search 1.30 1.45 a -0.97 -1.50 -0.53 . . DFT MS
MMD-321 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 c 0.30 0.16 -0.14 . . DFT MS
MMD-248 Co8N 2 18 orthorhombic Cmmm [65] 0.044 0.044 AGA search 1.30 1.45 a -0.97 -1.48 -0.50 . . DFT MS
MMD-146 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 a . . . 0.00 . DFT DOI link
MMD-245 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.23 1.39 a -0.52 -0.37 0.15 . . DFT MS
MMD-147 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.23 1.39 a -0.54 -0.36 0.17 . . DFT DOI link
MMD-242 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.35 1.51 b -0.01 -0.12 -0.12 . . DFT MS
MMD-262 Co8N 1 9 tetragonal P4/mmm [123] 0.050 0.050 AGA search 1.38 1.52 c 0.20 . . . . DFT MS
MMD-277 Co8N 2 18 orthorhombic Cmmm [65] 0.043 0.043 AGA search 1.30 1.45 a -0.98 -1.51 -0.52 . . DFT MS
MMD-246 Co8N 2 18 orthorhombic Cmmm [65] 0.044 0.044 AGA search 1.30 1.45 a -0.98 -1.50 -0.52 . . DFT MS
MMD-274 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-316 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.23 1.39 a -0.53 -0.36 0.17 . . DFT MS
MMD-149 Co8N 2 18 orthorhombic Cmmm [65] 0.043 0.043 AGA search 1.30 1.45 b -0.98 -1.50 -0.52 . . DFT DOI link
MMD-150 Co8N 2 18 orthorhombic P2_12_12 [18] 0.044 0.044 AGA search 1.22 1.38 a -0.19 -0.06 0.14 . . DFT DOI link
MMD-315 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 a . . . 0.00 . DFT MS
MMD-320 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-237 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.52 -0.33 0.18 . . DFT MS
MMD-239 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.52 -0.34 0.17 . . DFT MS
MMD-244 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.36 1.51 b 0.07 -0.07 -0.14 . . DFT MS
MMD-319 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-235 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 <111> . . . -0.00 . DFT MS
MMD-247 Co8N 2 18 orthorhombic Cmmm [65] 0.044 0.044 AGA search 1.30 1.45 a -0.97 -1.49 -0.52 . . DFT MS
MMD-263 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-240 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.52 -0.35 0.17 . . DFT MS
MMD-275 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.28 1.45 a . . . 0.00 . DFT MS
MMD-236 Co8N 2 18 cubic Fm-3m [225] 0.040 0.040 AGA search 1.29 1.45 ab plane -0.35 . . . . DFT MS
MMD-276 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 c 0.24 0.15 -0.09 . . DFT MS
MMD-317 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 b -0.02 -0.11 -0.09 . . DFT MS
MMD-148 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 b 0.02 -0.07 -0.09 . . DFT DOI link
MMD-238 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.24 1.39 a -0.51 -0.33 0.18 . . DFT MS
MMD-243 Co8N 2 18 monoclinic C2/m [12] 0.042 0.042 AGA search 1.35 1.51 b 0.04 -0.03 -0.07 . . DFT MS
MMD-265 Co8N 2 18 tetragonal I4/mmm [139] 0.122 0.122 AGA search 1.37 1.51 ab plane -2.26 . . . . 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:
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