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 7 entries out of 7 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-703 ZrFe6 2 14 tetragonal I4/mmm [139] -0.010 0.118 AGA search 1.71 1.54 c 0.04 . . . . DFT MS
MMD-1077 Zr2Fe 4 12 tetragonal I4/mcm [140] -0.157 0.009 MP 0.00 0.00 . . . . . . DFT mp-1159
MMD-1092 ZrFe2 8 24 hexagonal P6_3/mmc [194] -0.291 0.008 MP 1.03 0.82 ab plane -0.29 . . . . DFT mp-1190681
MMD-1164 ZrFe2 8 24 cubic Fd-3m [227] -0.299 0 (stable) MP 1.03 0.82 <111> . . . -0.00 . DFT mp-1718
MMD-1166 Zr2Fe 32 96 cubic Fd-3m [227] -0.100 0.066 MP 0.15 0.09 . . . . . . DFT mp-17682
MMD-1218 Zr3Fe 4 16 orthorhombic Cmcm [63] -0.133 0 (stable) MP 0.01 0.00 . . . . . . DFT mp-31205
MMD-1241 Zr6Fe23 4 116 cubic Fm-3m [225] -0.179 0.007 MP 1.52 1.29 . . . . . . DFT mp-582924
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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