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: Zr-Co-N (79 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-109 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.86 . . . . DFT DOI link
MMD-255 Co3N 6 24 trigonal R-3c [167] 0.106 0.106 AGA search 0.58 0.76 c 0.65 . . . . DFT MS
MMD-256 Co3N 6 24 trigonal R-3c [167] 0.069 0.069 AGA search 0.68 0.81 c 0.87 . . . . DFT MS
MMD-288 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.86 . . . . DFT MS
MMD-290 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.86 . . . . DFT MS
MMD-291 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.87 . . . . DFT MS
MMD-1021 Mn2S3 6 30 trigonal R-3c [167] -0.548 0 (stable) MP 0.81 0.62 c 0.13 . . . . DFT mp-974355
MMD-1276 Fe2S3 6 30 trigonal R-3c [167] -0.408 0.113 MP 0.35 0.29 . . . . . . DFT mp-952567
MMD-1321 Co2S3 6 30 trigonal R-3c [167] -0.429 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1183728
MMD-1626 Ni3C 6 24 trigonal R-3c [167] 0.034 0.034 MP 0.00 0.00 . . . . . . DFT mp-7586
MMD-1693 Zr3N2 6 30 trigonal R-3c [167] -1.431 0.019 MP 0.00 0.00 . . . . . . DFT mp-866083
MMD-1935 Co2(CN2)3 6 66 trigonal R-3c [167] 0.217 . MP 0.00 0.00 . . . . . . DFT mp-1247219
MMD-2296 Fe2(CN2)3 6 66 trigonal R-3c [167] 0.208 . MP 0.18 0.21 . . . . . . DFT mp-1245918
MMD-3352 Ni2(CN2)3 6 66 trigonal R-3c [167] 0.352 . MP 0.18 0.20 . . . . . . DFT mp-1247308
MMD-3614 Cr3N2 6 30 trigonal R-3c [167] -0.427 0.031 MP 0.00 0.00 . . . . . . DFT mp-1096882
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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