• Formula : BaVS3
  • Space Group : C222_1 (20)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.7572
    b = 11.4866
    c = 5.5994
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.388
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 63230

Band structure with spin-orbit coupling