• Formula : SrMnO3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.4434
    b = 5.4434
    c = 9.0704
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 172
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.317
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structural and Magnetic Properties of Sr Mn O3: A Reinvestigation,
    Journal of Solid State Chemistry 74, 60 (1988)

Band structure with spin-orbit coupling