Formula:

C12 H8 N2 O2

Crystal density:

1.49 g/cc

Color:

dark yellow

OMDB ID:

30589

COD ID:

2239111

Publication details:

1-Nitro-9H-carbazole

Publisher:

Acta Crystallographica Section E, 2014, vol: 70, page: o28

Version History:

No changes

Crystallographic Information

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a 10.4400(3)
b 5.3148(2)
c 17.2638(6)
α 90
β 99.7460(16)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/n 1
Hall symmetry space group -P 2yn
Space group IT number 14

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 1.7185
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  13.585
Effective heavy hole mass (me)  13.585
Effective electron mass (me)  10.8875
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

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