• Formula : Cs2ZrSe3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.077
    b = 9.51
    c = 7.137
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.2811 eV
    Direct Gap = 1.281 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of dicaesium triselenozirconate(IV), Cs~2~ZrSe~3~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 213, 694 (1998)

Band structure with spin-orbit coupling