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: Ni-C-N (8 entries found)
Displaying 19 entries out of 19 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-23 Fe3Co5N2 1 10 orthorhombic Pmmm [47] -0.024 0.043 AGA search 1.55 1.73 a -0.07 -0.07 0.01 . . DFT DOI link
MMD-28 Fe5Co3N2 1 10 orthorhombic Pmmm [47] -0.038 0.056 AGA search 1.65 1.82 a -0.62 -0.75 -0.13 . . DFT DOI link
MMD-53 Fe3Co3N 2 14 orthorhombic Pmmm [47] -0.019 0.058 AGA search 1.59 1.74 c 0.70 0.71 0.01 . . DFT DOI link
MMD-85 Fe3Co5N 1 9 orthorhombic Pmmm [47] -0.012 0.048 AGA search 1.56 1.70 c 0.01 -1.12 -1.13 . . DFT DOI link
MMD-95 Fe6Co2N 2 18 orthorhombic Pmmm [47] -0.017 0.056 AGA search 1.96 2.08 c 1.58 1.62 0.04 . . DFT DOI link
MMD-413 Fe3Co5N2 1 10 orthorhombic Pmmm [47] -0.024 0.043 AGA search 1.55 1.73 c 0.07 0.01 -0.06 . . DFT MS
MMD-415 Fe5Co3N2 1 10 orthorhombic Pmmm [47] -0.038 0.056 AGA search 1.65 1.82 c 0.63 -0.13 -0.75 . . DFT MS
MMD-453 Fe3Co3N 2 14 orthorhombic Pmmm [47] -0.019 0.058 AGA search 1.59 1.74 a -0.70 0.01 0.71 . . DFT MS
MMD-458 Fe4Co2N 2 14 orthorhombic Pmmm [47] -0.016 0.069 AGA search 1.74 1.89 a -0.52 -1.19 -0.67 . . DFT MS
MMD-349 Fe5Co3N2 1 10 orthorhombic Pmmm [47] -0.038 0.056 AGA search 1.65 1.82 c 0.75 0.13 -0.62 . . DFT MS
MMD-365 Fe3Co3N 2 14 orthorhombic Pmmm [47] -0.019 0.058 AGA search 1.59 1.74 a -0.70 0.01 0.71 . . DFT MS
MMD-353 Fe3Co5N2 1 10 orthorhombic Pmmm [47] -0.024 0.043 AGA search 1.55 1.73 c 0.07 -0.01 -0.07 . . DFT MS
MMD-370 Fe7CoN 1 9 orthorhombic Pmmm [47] -0.016 0.036 AGA search 2.10 2.19 a -0.04 -0.43 -0.39 . . DFT MS
MMD-1290 Mn3Fe 1 4 orthorhombic Pmmm [47] 0.116 0.116 MP 0.39 0.41 a -3.59 2.55 6.14 . . DFT mp-999545
MMD-1845 Y2(CoCu)5 1 12 orthorhombic Pmmm [47] -0.059 . MP 0.48 0.39 . . . . . . DFT mp-1216214
MMD-2539 Y2(CoNi)5 1 12 orthorhombic Pmmm [47] -0.172 . MP 0.75 0.64 a -3.49 0.18 3.67 . . DFT mp-1216167
MMD-2610 Fe3Ni3Pt2 1 8 orthorhombic Pmmm [47] -0.152 . MP 1.39 1.33 b 2.60 -4.36 -6.95 . . DFT mp-1224927
MMD-2634 Fe3Si2Ni3 1 8 orthorhombic Pmmm [47] -0.322 . MP 0.81 0.85 c 0.76 0.26 -0.50 . . DFT mp-1225224
MMD-3231 Y2(CuNi)5 1 12 orthorhombic Pmmm [47] -0.275 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1216156
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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