• Formula : Ca3WO6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.5518
    b = 5.81
    c = 8.0066
    α = 90.0
    β = 89.808
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.2315 eV
    Direct Gap = 3.447 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 262323

Band structure with spin-orbit coupling