Formula:

C8 H5 Cl N2

Crystal density:

1.49 g/cc

Color:

colorless

OMDB ID:

22620

COD ID:

2221205

Publication details:

2-Chloroquinoxaline

Publisher:

Acta Crystallographica Section E, 2009, vol: 65, page: o455

Version History:

No changes

Crystallographic Information

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a 9.1299(2)
b 3.80820(10)
c 21.0777(6)
α 90.00
β 93.028(2)
γ 90.00
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.
Direct band gap DFT GGA* (eV) 2.7214
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  1.24
Effective heavy hole mass (me)  1.24
Effective electron mass (me)  5.195
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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