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: Fe-Co-N (272 entries found)
Displaying 20 entries out of 20 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-734 Fe2Si 4 12 monoclinic P2/m [10] -0.362 0.021 AGA search 0.66 0.72 b -0.06 -0.08 -0.02 . . DFT DOI link
MMD-741 Fe5Si4 4 36 monoclinic P2/m [10] -0.435 0.034 AGA search 0.25 0.28 . . . . . . DFT DOI link
MMD-744 Fe7Si3 4 40 monoclinic P2/m [10] -0.340 0.018 AGA search 0.86 0.92 . . . . . . DFT DOI link
MMD-769 Fe3S 4 16 monoclinic P2/m [10] -0.132 0.122 AGA search 1.82 1.65 b 0.14 -0.81 -0.96 . . DFT MS
MMD-805 Co4Ge 4 20 monoclinic P2/m [10] -0.043 0.037 AGA search 0.99 1.03 b -0.27 -0.45 -0.17 . . DFT MS
MMD-1868 CoAsSe 2 6 monoclinic P2/m [10] -0.311 . MP 0.00 0.00 . . . . . . DFT mp-1226008
MMD-2069 Fe2SiS4 4 28 monoclinic P2/m [10] -0.284 . MP 0.00 0.00 . . . . . . DFT mp-1024056
MMD-2210 V11FeB8 1 20 monoclinic P2/m [10] -0.705 . MP 0.07 0.09 . . . . . . DFT mp-1216907
MMD-2253 Cr(FeAs3)2 2 18 monoclinic P2/m [10] -0.192 . MP 0.22 0.16 . . . . . . DFT mp-1226104
MMD-2257 CrFeAs4 1 6 monoclinic P2/m [10] -0.168 . MP 0.33 0.24 . . . . . . DFT mp-1226236
MMD-2598 Fe3NiAs8 1 12 monoclinic P2/m [10] -0.247 . MP 0.07 0.05 . . . . . . DFT mp-1224768
MMD-2612 FeNiAs4 1 6 monoclinic P2/m [10] -0.246 . MP 0.10 0.08 . . . . . . DFT mp-1224951
MMD-2617 FeCoAs4 1 6 monoclinic P2/m [10] -0.267 . MP 0.08 0.06 . . . . . . DFT mp-1224972
MMD-2636 Fe4NiSe10 2 30 monoclinic P2/m [10] -0.322 . MP 0.00 0.00 . . . . . . DFT mp-1225243
MMD-2656 Co(NiS2)2 1 7 monoclinic P2/m [10] -0.334 . MP 0.00 0.00 . . . . . . DFT mp-1226504
MMD-2928 Mn20Si12C 1 33 monoclinic P2/m [10] -0.343 . MP 1.29 1.26 . . . . . . DFT mp-1222227
MMD-3298 Cr5NiS8 1 14 monoclinic P2/m [10] -0.650 . MP 0.98 0.71 . . . . . . DFT mp-1226130
MMD-3639 CrN2 28 84 monoclinic P2/m [10] 0.112 0.466 MP 0.00 0.00 . . . . . . DFT mp-1096934
MMD-3780 V3Ni2 6 30 monoclinic P2/m [10] -0.194 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1216708
MMD-3807 Mn12Pt4N 1 17 monoclinic P2/m [10] -0.126 . MP 0.45 0.43 . . . . . . DFT mp-1222181
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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