• Formula : CaSe
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.6
    b = 6.6
    c = 6.6
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 3.0584 eV
    Direct Gap = 3.136 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 167834

Band structure with spin-orbit coupling