• Formula : BaSeO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.993
    b = 5.675
    c = 7.349
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 4.5065 eV
    Direct Gap = 4.555 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of barium selenate, BaSeO~4~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 220, 5 (2005)

Band structure with spin-orbit coupling