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: Nb-Co (8 entries found)
Displaying 11 entries out of 11 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-2805 MnZn2N3 4 24 orthorhombic Cmc2_1 [36] -0.025 0 (stable) MP 0.32 0.32 . . . . . . DFT mp-1029354
MMD-2942 MnZnN2 16 64 orthorhombic Pbca [61] 0.024 . MP 0.22 0.22 . . . . . . DFT mp-1245494
MMD-2944 MnZnN2 4 16 orthorhombic Pna2_1 [33] -0.047 . MP 0.24 0.26 . . . . . . DFT mp-1245537
MMD-2945 MnZnN2 4 16 tetragonal I-42d [122] -0.061 . MP 0.31 0.32 . . . . . . DFT mp-1245538
MMD-2963 Mn3(ZnN)8 2 38 monoclinic C2/m [12] 0.160 . MP 0.47 0.41 . . . . . . DFT mp-1246028
MMD-2966 Mn10ZnN8 2 38 monoclinic C2/m [12] -0.083 . MP 0.96 1.08 . . . . . . DFT mp-1246108
MMD-2969 MnZn5N4 2 20 orthorhombic Pmmn [59] 0.176 . MP 0.29 0.26 . . . . . . DFT mp-1246273
MMD-2974 Mn3Zn8N9 4 80 monoclinic P2_1/c [14] 0.164 . MP 0.30 0.28 . . . . . . DFT mp-1246513
MMD-2997 Mn3ZnN 1 5 cubic Pm-3m [221] -0.193 0 (stable) MP 0.84 0.89 . . . . . . DFT mp-15805
MMD-3084 Mn(ZnN)2 4 20 monoclinic C2/m [12] 0.106 . MP 0.58 0.52 . . . . . . DFT mvc-13664
MMD-3085 Mn2ZnN2 1 5 tetragonal P-4m2 [115] 0.405 . MP 1.01 0.89 . . . . . . DFT mvc-15728
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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