• Formula : KCO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.11
    b = 5.67
    c = 3.71
    α = 90.0
    β = 103.75
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 124
  • Band gap = 0.5021 eV
    Direct Gap = 0.560 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of potassium bicarbonate, KHCO3,
    Acta Crystallographica 5, 292 (1952)

Band structure with spin-orbit coupling