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-N (85 entries found)
Displaying 9 entries out of 9 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-2919 Mn10C3N 1 14 trigonal P3m1 [156] 0.048 . MP 1.67 1.82 . . . . . . DFT mp-1222027
MMD-2932 MnCN2 3 12 trigonal R-3m [166] -0.004 . MP 1.25 1.24 . . . . . . DFT mp-12335
MMD-2933 Mn11(CN5)2 2 46 tetragonal P4_2/mnm [136] 0.071 . MP 1.11 1.28 . . . . . . DFT mp-1245334
MMD-2941 Mn(CN)2 2 10 cubic P-43m [215] 0.256 . MP 1.00 0.51 . . . . . . DFT mp-1245492
MMD-2952 Mn(C4N3)2 2 30 orthorhombic Pmna [53] 0.307 . MP 0.07 0.06 . . . . . . DFT mp-1245734
MMD-2962 Mn(C2N3)3 4 64 orthorhombic Cmcm [63] 0.378 . MP 0.12 0.09 . . . . . . DFT mp-1245977
MMD-2985 Mn(C4N3)2 1 15 trigonal P-3m1 [164] 0.308 . MP 0.07 0.05 . . . . . . DFT mp-1246950
MMD-2986 Mn2(CN2)3 2 22 monoclinic C2/m [12] 0.100 . MP 0.73 0.63 . . . . . . DFT mp-1247177
MMD-3046 Mn(C2N3)2 2 22 orthorhombic Pnnm [58] 0.224 . MP 0.45 0.33 . . . . . . DFT mp-581026
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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: