Formula:

C6 H6 Br2

Crystal density:

2.07 g/cc

Color:

orange

OMDB ID:

17441

COD ID:

7114849

Publication details:

Noncovalent binding of the halogens to aromatic donors. Discrete structures of labile Br2 complexes with benzene and toluene

Publisher:

Chemical Communications, 2001, page: 909

Version History:

No changes

Crystallographic Information

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a 8.721(2)
b 8.721(2)
c 8.701(2)
α 90.00
β 90.00
γ 120.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 32 2 1
Hall symmetry space group P 32 2"
Space group IT number 154

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) 2.0328
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  5.136
Effective heavy hole mass (me)  5.136
Effective electron mass (me)  51.926
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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