• Formula : IrSe2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 20.94
    b = 5.93
    c = 3.74
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 232
  • Band gap = 0.1504 eV
    Direct Gap = 0.467 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Second edition. Interscience Publishers, New York, New York,
    Crystal Structures 1, 239 (1963)

Band structure with spin-orbit coupling