• Formula : KCO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.024
    b = 6.912
    c = 4.1868
    α = 115.92
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 124
  • Band gap = 0.4508 eV
    Direct Gap = 0.493 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single-crystal X-ray diffraction study of high-pressure phases of KHCO3 Locality: synthetic Sample: phase IV, P = 4.6 GPa Note: high-pressure polymorph of kalcinite,
    American Mineralogist 92, 1270 (2007)

Band structure with spin-orbit coupling