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-Co (7 entries found)
Displaying 12 entries out of 12 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-1025 Mn2N 4 12 orthorhombic Pbcn [60] -0.265 0 (stable) MP 1.34 1.59 a -1.00 -0.58 0.42 . . DFT mp-9981
MMD-1194 Fe2N 4 12 orthorhombic Pbcn [60] -0.032 0.058 MP 0.99 1.23 b 1.16 -0.37 -1.53 . . DFT mp-21476
MMD-1640 NiS2 4 12 orthorhombic Pbcn [60] -0.169 0.129 MP 0.00 0.00 . . . . . . DFT mp-850068
MMD-1903 Co7GeN6 4 56 orthorhombic Pbcn [60] 0.298 . MP 0.07 0.08 . . . . . . DFT mp-1245898
MMD-1942 Co7SiN6 4 56 orthorhombic Pbcn [60] 0.152 . MP 0.00 0.00 . . . . . . DFT mp-1247482
MMD-2276 Fe7GeN6 4 56 orthorhombic Pbcn [60] 0.182 . MP 0.12 0.15 . . . . . . DFT mp-1245330
MMD-2362 Fe2MoP12 4 60 orthorhombic Pbcn [60] -0.380 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-28104
MMD-2381 Al3FeSi2 4 24 orthorhombic Pbcn [60] -0.256 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505229
MMD-2949 Mn7SiN6 4 56 orthorhombic Pbcn [60] -0.055 . MP 0.20 0.24 . . . . . . DFT mp-1245612
MMD-3457 Si2Ni7P5 4 56 orthorhombic Pbcn [60] -0.421 . MP 0.00 0.00 . . . . . . DFT mp-582159
MMD-3579 Cr3N2 4 20 orthorhombic Pbcn [60] -0.304 0.154 MP 0.19 0.24 . . . . . . DFT mp-1014444
MMD-3592 CrN2 4 12 orthorhombic Pbcn [60] 0.257 0.611 MP 0.00 0.00 . . . . . . DFT mp-1015582
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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