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: Cr-Fe-As (5 entries found)
Displaying 14 entries out of 14 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-1764 Sc2Co12P7 1 21 hexagonal P-6 [174] -0.806 0 (stable) MP 0.24 0.23 . . . . . . DFT mp-1191428
MMD-1948 Nb2Co12P7 1 21 hexagonal P-6 [174] -0.652 0 (stable) MP 0.19 0.20 . . . . . . DFT mp-15842
MMD-2051 Zr2Co12P7 1 21 hexagonal P-6 [174] -0.793 0 (stable) MP 0.25 0.25 . . . . . . DFT mp-972631
MMD-2047 Ti2Co12P7 1 21 hexagonal P-6 [174] -0.722 0 (stable) MP 0.26 0.27 . . . . . . DFT mp-867373
MMD-2389 Zr2Fe12P7 1 21 hexagonal P-6 [174] -0.744 0 (stable) MP 0.04 0.04 . . . . . . DFT mp-540809
MMD-2826 Sc2Mn12P7 1 21 hexagonal P-6 [174] -0.707 0 (stable) MP 0.90 0.85 . . . . . . DFT mp-1190950
MMD-2852 Mn6Mo6P7 1 19 hexagonal P-6 [174] -0.499 . MP 0.66 0.58 . . . . . . DFT mp-1210673
MMD-3156 Y2Ni12P7 1 21 hexagonal P-6 [174] -0.770 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1191078
MMD-3157 Y2Ni12As7 1 21 hexagonal P-6 [174] -0.511 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1191314
MMD-3408 Sc2Ni12P7 1 21 hexagonal P-6 [174] -0.752 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-3084
MMD-3441 Y6Ni20P13 1 39 hexagonal P-6 [174] -0.919 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-541124
MMD-3364 Zr6Ni20P13 1 39 hexagonal P-6 [174] -0.885 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-14298
MMD-3373 Zr2Ni12P7 1 21 hexagonal P-6 [174] -0.737 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-18648
MMD-3712 Cr12P7 1 19 hexagonal P-6 [174] -0.417 0.031 MP 0.20 0.20 . . . . . . DFT mp-505626
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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