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 32 entries out of 32 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-103 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-104 Co2N 4 12 orthorhombic Cmcm [63] 0.098 0.098 AGA search 0.34 0.40 a -1.11 -0.14 0.96 . . 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-106 Co2N 2 6 triclinic P1 [1] 0.122 0.122 AGA search 0.18 0.23 . . . . . . DFT DOI link
MMD-107 Co2N 2 6 orthorhombic Pmn2_1 [31] 0.147 0.147 AGA search 0.32 0.42 c 0.21 0.38 0.17 . . DFT DOI link
MMD-108 Co2N 2 6 orthorhombic Pmma [51] 0.149 0.149 AGA search 0.52 0.65 b 0.03 -0.41 -0.43 . . DFT DOI link
MMD-201 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 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-203 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-205 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-206 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-208 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 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-210 Co2N 2 6 triclinic P1 [1] 0.766 0.766 AGA search 0.01 0.01 . . . . . . DFT MS
MMD-211 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-212 Co2N 2 6 orthorhombic Pnnm [58] 0.065 0.065 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-214 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 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-216 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 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-218 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-220 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 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-222 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-286 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-287 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-1397 Co2N 2 6 orthorhombic Pnnm [58] 0.065 0.065 MP 0.00 0.00 . . . . . . DFT mp-22631
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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