• Formula : BaVS3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.7192
    b = 6.7192
    c = 5.6188
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.675
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Powder neutron diffraction studies of the low-temperature phase transitions in stoichiometric Ba V S~3~,
    Journal of Physics C 19, 6489 (1986)

Band structure with spin-orbit coupling