''
Formula:

C12 H10 Cl N

Crystal density:

1.38 g/cc

Database ID:

46

COD ID:

4060965

Publication details:

Publisher:

Organometallics, 2004

Version History:

No changes

Crystallographic Information

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a 7.4452(10)
b 10.9266(15)
c 12.0699(16)
α 90.00
β 90.00
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P c a 21
Hall symmetry space group P 2c -2ac
Space group IT number 29

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) 3.1066
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  6.4633
Effective heavy hole mass (me)  6.4633
Effective electron mass (me)  1.6167
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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