Formula Ba2Ni2O6
Reduced formula BaNiO3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 11
Unit cell volume [Å3] 125.028
Effective electron mass [me] 0.937
Effective hole mass [me] 0.957
Direct band gap (GLLB-SC) [eV] 2.394
Indirect band gap (GLLB-SC) [eV] 2.378
Band gap (PBE) [eV] 1.615
Crystal system Hexagonal
ICSD number 175
Derivative discontinuity (GLLB-SC) [eV] 0.635
Number of species 3
Space group 194
Defect tolerant No
Magnetic No
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.549 -0.001 0.000 Yes
2 -2.775 4.805 0.000 Yes
3 0.000 0.000 4.690 Yes
Lengths [Å] 5.549 5.549 4.690
Angles [°] 90.000 90.000 120.021
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