random selection: Fe-Si-S (4 entries found)
Displaying 8 entries out of 8 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-173 Fe8N 4 36 cubic Fm-3m [225] 0.078 0.109 AGA search 0.51 0.61 . . . . . . DFT MS
MMD-172 Fe8N 4 36 cubic Fm-3m [225] 0.061 0.091 AGA search 1.96 2.07 a . . . 0.01 . DFT MS
MMD-171 Fe8N 1 9 tetragonal P4/mmm [123] 0.070 0.100 AGA search 1.99 2.18 c 0.11 . . . . DFT MS
MMD-174 Fe8N 2 18 tetragonal I4/mmm [139] -0.030 0.000 AGA search 2.11 2.21 c 0.80 . . . . DFT MS
MMD-184 Fe8N 1 9 tetragonal P4/mmm [123] 0.011 0.041 AGA search 1.86 2.00 c 0.23 0.02 -0.21 . . DFT MS
MMD-183 Fe8N 1 9 tetragonal P4/mmm [123] 0.011 0.041 AGA search 1.86 2.01 ab plane -0.25 . . . . DFT MS
MMD-185 Fe8N 1 9 tetragonal P4/mmm [123] 0.020 0.050 AGA search 2.00 2.17 c 0.48 . . . . DFT MS
MMD-1229 Fe8N 2 18 tetragonal I4/mmm [139] -0.030 0.000 MP 2.13 2.21 c 0.72 . . . . DFT mp-555

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:

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: