• Formula : KLiSi2O5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.9803
    b = 4.7996
    c = 8.1599
    α = 90.0
    β = 93.477
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 4.9846 eV
    Direct Gap = 5.054 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of KLiSi~2~O~5~ and the hygroscopicity of glassy mixed alkali disilicates,
    Acta Crystallographica Section B 52, 770 (1996)

Band structure with spin-orbit coupling