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-N (183 entries found)
Displaying 26 entries out of 26 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-117 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.54 . . DFT DOI link
MMD-118 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.12 -0.22 . . DFT DOI link
MMD-119 Co4N 2 10 orthorhombic P2_12_12 [18] 0.078 0.078 AGA search 0.96 1.12 b -0.10 -0.28 -0.18 . . DFT DOI link
MMD-120 Co4N 1 5 cubic Pm-3m [221] 0.075 0.075 AGA search 1.26 1.43 <111> . . . -0.00 . DFT DOI link
MMD-121 Co4N 2 10 orthorhombic Pmna [53] 0.080 0.080 AGA search 0.97 1.14 b 0.10 -1.24 -1.34 . . DFT DOI link
MMD-122 Co4N 4 20 tetragonal I4/mmm [139] 0.079 0.079 AGA search 1.26 1.43 c 2.10 . . . . DFT DOI link
MMD-123 Co4N 4 20 orthorhombic Cmcm [63] 0.079 0.079 AGA search 0.81 0.93 b -0.01 -0.75 -0.74 . . DFT DOI link
MMD-124 Co4N 2 10 tetragonal I4/mmm [139] 0.088 0.088 AGA search 1.23 1.40 c 3.11 . . . . DFT DOI link
MMD-125 Co4N 2 10 orthorhombic Pmma [51] 0.088 0.088 AGA search 1.06 1.23 b -0.19 -0.44 -0.25 . . DFT DOI link
MMD-225 Co4N 2 10 monoclinic P2_1/c [14] 0.069 0.069 AGA search 0.93 1.08 a -1.26 -0.68 0.58 . . DFT MS
MMD-226 Co4N 4 20 monoclinic C2 [5] 0.073 0.073 AGA search 0.91 1.06 b 0.07 -0.14 -0.21 . . DFT MS
MMD-249 Co4N 4 20 monoclinic C2 [5] 0.107 0.107 AGA search 0.81 1.02 b 0.22 -0.05 -0.27 . . DFT MS
MMD-250 Co4N 2 10 monoclinic P2_1/c [14] 0.097 0.097 AGA search 0.87 1.08 a -1.04 -0.80 0.24 . . DFT MS
MMD-251 Co4N 2 10 orthorhombic P2_12_12 [18] 0.115 0.115 AGA search 0.82 1.04 a -0.82 -0.29 0.53 . . DFT MS
MMD-252 Co4N 2 10 orthorhombic P2_12_12 [18] 0.113 0.113 AGA search 0.83 1.04 a -0.81 -0.29 0.52 . . DFT MS
MMD-258 Co4N 2 10 orthorhombic P2_12_12 [18] 0.079 0.079 AGA search 0.97 1.13 a -0.21 -0.06 0.15 . . DFT MS
MMD-259 Co4N 2 10 tetragonal I4/mmm [139] 0.088 0.088 AGA search 1.23 1.40 c 3.10 . . . . DFT MS
MMD-266 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.53 . . DFT MS
MMD-267 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.21 . . DFT MS
MMD-294 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.23 -0.67 0.56 . . DFT MS
MMD-295 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.21 . . DFT MS
MMD-296 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.55 . . DFT MS
MMD-297 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.21 -0.67 0.54 . . DFT MS
MMD-298 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.12 -0.21 . . DFT MS
MMD-299 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.22 . . DFT MS
MMD-1346 Co4N 1 5 cubic Pm-3m [221] 0.075 0.075 MP 1.26 1.43 <111> . . . -0.01 . DFT mp-1206425
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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