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: Mn-Ni-P (6 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-2673 Fe(NiN)3 2 14 hexagonal P6_3/mmc [194] 0.270 . MP 0.17 0.18 c 0.41 . . . . DFT mp-1245580
MMD-2681 Fe10NiN8 2 38 monoclinic C2/m [12] 0.167 . MP 0.54 0.68 . . . . . . DFT mp-1245751
MMD-2694 Fe2Ni3N4 4 36 monoclinic C2/c [15] 0.277 . MP 0.00 0.00 . . . . . . DFT mp-1246184
MMD-2703 Fe2Ni9N8 2 38 monoclinic C2/m [12] 0.312 . MP 0.03 0.03 . . . . . . DFT mp-1246451
MMD-2711 FeNi5N4 2 20 orthorhombic Pmmn [59] 0.211 . MP 0.00 0.00 . . . . . . DFT mp-1246672
MMD-2716 Fe2NiN2 2 10 orthorhombic Pmmn [59] 0.152 . MP 0.37 0.47 a -0.56 0.04 0.60 . . DFT mp-1247015
MMD-2721 Fe5NiN4 2 20 orthorhombic Pmmn [59] 0.130 . MP 0.00 0.00 . . . . . . DFT mp-1247266
MMD-2770 Fe3NiN 1 5 cubic Pm-3m [221] -0.053 . MP 1.60 1.74 <111> . . . -0.00 . DFT mp-567703
MMD-2777 FeNiN 1 3 tetragonal P4/mmm [123] 0.026 . MP 0.80 0.96 ab plane -2.58 . . . . DFT mp-629397
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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