• Formula : ZrNCl
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.60388
    b = 3.60388
    c = 27.67189
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 1.1497 eV
    Direct Gap = 1.792 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of beta-(Zr N Cl) refined from X-ray powder diffraction data, electronic band structures of beta-(Zr N Cl) and superconducting Lix Zr N Cl,
    Physica C (Amsterdam) 319, 219 (1999)

Band structure with spin-orbit coupling