• Formula : CsGaSe3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.727
    b = 13.014
    c = 6.705
    α = 90.0
    β = 106.39
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 1.9338 eV
    Direct Gap = 2.031 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The one-dimensional polyselenide compound Cs Ga Se3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 629, 621 (2003)

Band structure with spin-orbit coupling