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-Ni-B (15 entries found)
Displaying 15 entries out of 15 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-1904 Co(CN)2 4 20 triclinic P-1 [2] 0.319 . MP 0.20 0.14 . . . . . . DFT mp-1245914
MMD-1897 Co(CN)2 8 40 orthorhombic Cmce [64] 0.318 . MP 0.20 0.14 . . . . . . DFT mp-1245710
MMD-1910 Co4CN4 4 36 orthorhombic Pnma [62] 0.332 . MP 0.02 0.03 . . . . . . DFT mp-1246094
MMD-1911 CoC2N3 8 48 monoclinic C2/c [15] 0.441 . MP 0.33 0.26 . . . . . . DFT mp-1246117
MMD-1935 Co2(CN2)3 6 66 trigonal R-3c [167] 0.217 . MP 0.00 0.00 . . . . . . DFT mp-1247219
MMD-1975 Co(C2N3)2 2 22 orthorhombic Pnnm [58] 0.346 . MP 0.27 0.22 . . . . . . DFT mp-22403
MMD-1892 CoCN 3 9 trigonal R3m [160] 0.312 . MP 0.00 0.00 . . . . . . DFT mp-1245659
MMD-1917 Co11(CN5)2 2 46 tetragonal P4_2/mnm [136] 0.379 . MP 0.10 0.12 . . . . . . DFT mp-1246536
MMD-1930 Co2(CN2)3 2 22 monoclinic C2/m [12] 0.342 . MP 0.00 0.00 . . . . . . DFT mp-1246944
MMD-1914 Co(C4N3)2 2 30 orthorhombic Pmna [53] 0.389 . MP 0.07 0.06 . . . . . . DFT mp-1246287
MMD-1919 Co(C4N3)2 6 90 monoclinic Cm [8] 0.384 . MP 0.07 0.05 . . . . . . DFT mp-1246539
MMD-1937 CoC2N3 3 18 trigonal P3_121 [152] 0.517 . MP 0.33 0.39 . . . . . . DFT mp-1247301
MMD-1894 Co(CN)2 2 10 cubic P-43m [215] 0.405 . MP 0.60 0.37 . . . . . . DFT mp-1245666
MMD-1939 Co(C2N3)3 4 64 orthorhombic Cmcm [63] 0.481 . MP 0.23 0.16 . . . . . . DFT mp-1247408
MMD-2024 CoCN2 2 8 hexagonal P6_3/mmc [194] 0.326 . MP 0.42 0.49 . . . . . . DFT mp-567767
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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