random selection: Zr-Ni (13 entries found)
Displaying 7 entries out of 7 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-175 Fe3N 2 8 hexagonal P6_322 [182] -0.068 0.000 AGA search 1.53 1.77 ab plane -0.39 . . . . DFT MS
MMD-826 Fe3N 2 8 hexagonal P6_322 [182] 0.454 0.522 AGA search 2.08 1.86 ab plane -1.19 . . . . DFT MS
MMD-825 Fe3N 8 32 trigonal P312 [149] 0.669 0.737 AGA search 2.16 1.83 c 1.02 0.00 -1.02 . . DFT MS
MMD-827 Fe3N 8 32 trigonal P312 [149] 0.673 0.740 AGA search 1.86 1.88 b 0.03 -0.00 -0.03 . . DFT MS
MMD-824 Fe3N 2 8 hexagonal P6_322 [182] 0.697 0.765 AGA search 2.15 1.80 c 0.16 . . . . DFT MS
MMD-1168 Fe3N 2 8 hexagonal P6_322 [182] -0.068 0 (stable) MP 1.54 1.76 ab plane -0.36 . . . . DFT mp-1804
MMD-1257 Fe3N 8 32 trigonal P312 [149] -0.064 0.004 MP 1.51 1.74 ab plane -0.61 . . . . DFT mp-673635

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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