• Formula : KAlSiO6
  • Space Group : P6_3 (173)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.151
    b = 5.151
    c = 8.69
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.041 eV
    Metallicity = 0.008
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The refinement of the structure of synthetic kalsilite Locality: synthetic,
    Mineralogical Journal 12, 153 (1984)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes