• Formula : Ba3CrS5
  • Space Group : P6_3cm (185)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.1208
    b = 9.1208
    c = 6.193
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.838
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure synthesis and structures of novel chromium sulfides, Ba3 Cr S5 and Ba3 Cr2 S6 with one-dimensional chain structures,
    Journal of Solid State Chemistry 176, 206 (2003)

Band structure with spin-orbit coupling