• Formula : K2CO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.64
    b = 9.8
    c = 6.88
    α = 90.0
    β = 98.8
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 3.9261 eV
    Direct Gap = 3.926 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1) by neutron powder diffraction analysis Sample: single crystal X-ray diffraction refinement Note: y(K1) changed to match reported bond lengths,
    Journal of Physics and Chemistry of Solids 59, 363 (1998)

Band structure with spin-orbit coupling