• Formula : H4NClO2
  • Space Group : P-42_1m (113)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.3397
    b = 6.3397
    c = 3.756
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 56
  • Band gap = 2.8507 eV
    Direct Gap = 2.901 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ammonium chlorite, NH~4~ClO~2~, at 150K,
    Acta Crystallographica Section E 61, i38 (2005)

Band structure with spin-orbit coupling