''
Formula:

C11 H7 Br O S2

Crystal density:

1.75 g/cc

Color:

orange

Database ID:

168

COD ID:

4060135

Publication details:

Publisher:

Organometallics, 2005

Version History:

No changes

Crystallographic Information

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a 8.0389(7)
b 7.536(1)
c 18.853(2)
α 90
β 94.48(1)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
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) 1.9049
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  91.3354
Effective heavy hole mass (me)  91.6662
Effective electron mass (me)  4.18
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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