random selection: Zr-Ni-P (10 entries found)
Displaying 4 entries out of 4 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-1078 YFe2 20 60 tetragonal I-4 [82] -0.076 0.001 MP 1.07 0.78 c 0.01 . . . . DFT mp-1178773
MMD-1079 YFe2 64 192 cubic I-43m [217] -0.075 0.002 MP 1.05 0.77 . . . . . . DFT mp-1178900
MMD-1080 YFe2 32 96 cubic I-43m [217] -0.076 0.001 MP 1.06 0.77 . . . . . . DFT mp-1178900p
MMD-1161 YFe2 8 24 cubic Fd-3m [227] -0.077 0 (stable) MP 1.08 0.78 <111> . . . -0.00 . DFT mp-1570

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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