• Formula : GeS2
  • Space Group : I-42d (122)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 11.2152
    b = 11.2152
    c = 19.1197
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 2.4056 eV
    Direct Gap = 2.410 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mimicking high-silica zeolites: highly stable germanium- and tin-rich zeolite-type chalcogenides.,
    Journal of the American Chemical Society 137, 6184 (2015)

Band structure with spin-orbit coupling