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: Sc-Ni (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-102 CoN 2 4 hexagonal P6_3mc [186] 0.144 0.144 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-977 MnS 2 4 hexagonal P6_3mc [186] -0.272 0.184 MP 1.98 1.08 ab plane -0.19 . . . . DFT mp-2562
MMD-874 Co 46 46 hexagonal P6_3mc [186] 0.119 0.119 MP 1.68 1.74 . . . . . . DFT mp-669382
MMD-1028 MnSe 2 4 hexagonal P6_3mc [186] -0.340 0 (stable) MP 2.50 1.11 c 0.05 . . . . DFT mp-999540
MMD-1027 MnN 2 4 hexagonal P6_3mc [186] -0.205 0.082 MP 0.70 0.82 c 0.83 . . . . DFT mp-999517
MMD-1169 Fe7C3 2 20 hexagonal P6_3mc [186] 0.036 0.036 MP 1.18 1.51 c 0.22 . . . . DFT mp-18257
MMD-1248 FeS 8 16 hexagonal P6_3mc [186] -0.283 0.226 MP 0.00 0.00 . . . . . . DFT mp-616476
MMD-1422 NbCo3 6 24 hexagonal P6_3mc [186] -0.114 0.064 MP 0.60 0.57 ab plane -0.14 . . . . DFT mp-570557
MMD-1555 Ni5P4 4 36 hexagonal P6_3mc [186] -0.476 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1920
MMD-1684 ZrN 2 4 hexagonal P6_3mc [186] -1.288 0.458 MP 0.00 0.00 . . . . . . DFT mp-13126
MMD-1649 NiN 2 4 hexagonal P6_3mc [186] 0.461 0.427 MP 0.00 0.00 . . . . . . DFT mp-973933
MMD-3666 Cr7C3 8 80 hexagonal P6_3mc [186] -0.157 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1196316
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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