Formula:

C13 H9 F O2

Crystal density:

1.34 g/cc

Color:

colorless

OMDB ID:

30556

COD ID:

2009647

Publication details:

Phenyl 3-fluorobenzoate

Publisher:

Acta Crystallographica Section C, 1994, vol: 50, page: 592

Version History:

No changes

Crystallographic Information

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a 7.827(2)
b 23.364(2)
c 5.843(2)
α 90
β 90
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 21 21 21
Hall symmetry space group P 2ac 2ab
Space group IT number

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) 3.4556
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  37.7428
Effective heavy hole mass (me)  37.7617
Effective electron mass (me)  3
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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