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-C-N (15 entries found)
Displaying 50 entries out of 2,564 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-10 Fe3Co3N2 1 8 triclinic P1 [1] -0.005 0.079 AGA search 1.06 1.25 . . . . . . DFT DOI link
MMD-105 Co2N 2 6 triclinic P1 [1] 0.113 0.113 AGA search 0.14 0.18 . . . . . . DFT DOI link
MMD-101 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-102 CoN 2 4 hexagonal P6_3mc [186] 0.144 0.144 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-103 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-106 Co2N 2 6 triclinic P1 [1] 0.122 0.122 AGA search 0.18 0.23 . . . . . . DFT DOI link
MMD-141 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT DOI link
MMD-114 Co3N 4 16 monoclinic Cm [8] 0.124 0.124 AGA search 0.60 0.72 . . . . . . DFT DOI link
MMD-135 Co6N 2 14 triclinic P-1 [2] 0.065 0.065 AGA search 1.28 1.45 . . . . . . DFT DOI link
MMD-198 CoN 2 4 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-283 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-202 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-205 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-223 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-173 Fe8N 4 36 cubic Fm-3m [225] 0.078 0.109 AGA search 0.51 0.61 . . . . . . DFT MS
MMD-194 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-195 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-356 FeCo7N2 1 10 triclinic P1 [1] 0.044 0.071 AGA search 1.02 1.18 . . . . . . DFT MS
MMD-407 Fe3Co3N2 1 8 triclinic P1 [1] -0.005 0.079 AGA search 1.06 1.25 . . . . . . DFT MS
MMD-411 FeCo7N2 1 10 triclinic P1 [1] 0.044 0.071 AGA search 1.02 1.18 . . . . . . DFT MS
MMD-192 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-199 CoN 4 8 cubic F-43m [216] 0.087 0.087 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-213 Co2N 2 6 tetragonal P4_2/mnm [136] 0.067 0.067 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-217 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-211 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-216 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-201 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-207 Co2N 2 6 orthorhombic Pnnm [58] 0.065 0.065 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-209 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-281 Co3Ge 6 24 tetragonal I4/mmm [139] -0.068 0.033 AGA search 0.76 0.78 . . . . . . DFT MS
MMD-286 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-204 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-208 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-220 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-210 Co2N 2 6 triclinic P1 [1] 0.766 0.766 AGA search 0.01 0.01 . . . . . . DFT MS
MMD-284 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-221 Co2N 8 24 orthorhombic Pnnm [58] 0.065 0.065 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-193 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-271 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-273 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT MS
MMD-340 Fe3Co3N2 1 8 triclinic P1 [1] -0.005 0.079 AGA search 1.06 1.25 . . . . . . DFT MS
MMD-212 Co2N 2 6 orthorhombic Pnnm [58] 0.065 0.065 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-215 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-219 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-308 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-313 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT MS
MMD-314 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT MS
MMD-468 FeCo6N 4 32 orthorhombic Amm2 [38] 0.019 0.052 AGA search 1.49 1.65 . . . . . . DFT MS
MMD-287 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-310 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . 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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