• Formula : KAlSiO4
  • Space Group : P31c (159)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.157
    b = 5.157
    c = 8.706
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 4.7088 eV
    Direct Gap = 4.709 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Natural kalsilite, KAlSiO4, with P31c symmetry: Crystal structure and twinning,
    American Mineralogist 82, 276 (1997)

Band structure with spin-orbit coupling