Formula:

C6 H3 F3

Crystal density:

1.6 g/cc

OMDB ID:

16811

COD ID:

4116822

Publication details:

C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes

Publisher:

Journal of the American Chemical Society, 1998, vol: 120, page: 8702

Version History:

No changes

Crystallographic Information

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a 6.160(2)
b 11.909(3)
c 7.504(2)
α 90.00
β 95.47(2)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group I 1 2/a 1
Hall symmetry space group -I 2ya
Space group IT number 15

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) 4.5873
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  18.8867
Effective heavy hole mass (me)  18.8867
Effective electron mass (me)  10.5483
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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