random selection: Fe-S (45 entries found)
Displaying 6 entries out of 6 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-119 Co4N 2 10 orthorhombic P2_12_12 [18] 0.078 0.078 AGA search 0.96 1.12 b -0.10 -0.28 -0.18 . . DFT DOI link
MMD-252 Co4N 2 10 orthorhombic P2_12_12 [18] 0.113 0.113 AGA search 0.83 1.04 a -0.81 -0.29 0.52 . . DFT MS
MMD-150 Co8N 2 18 orthorhombic P2_12_12 [18] 0.044 0.044 AGA search 1.22 1.38 a -0.19 -0.06 0.14 . . DFT DOI link
MMD-258 Co4N 2 10 orthorhombic P2_12_12 [18] 0.079 0.079 AGA search 0.97 1.13 a -0.21 -0.06 0.15 . . DFT MS
MMD-251 Co4N 2 10 orthorhombic P2_12_12 [18] 0.115 0.115 AGA search 0.82 1.04 a -0.82 -0.29 0.53 . . DFT MS
MMD-1260 Fe2N 6 18 orthorhombic P2_12_12 [18] -0.031 0.058 MP 0.97 1.20 c 1.26 0.10 -1.16 . . DFT mp-684744

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.

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