Formula:

C11 H13 N O3

Crystal density:

1.29 g/cc

Color:

colorless

OMDB ID:

36980

COD ID:

2010756

Publication details:

N-Acetyl-L-phenylalanine

Publisher:

Acta Crystallographica Section C, 2000, vol: 56, page: e100

Version History:

No changes

Crystallographic Information

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a 5.65280(10)
b 11.1532(2)
c 16.98970(10)
α 90.00
β 90.00
γ 90.00
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 19

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) 4.3423
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  4.8933
Effective heavy hole mass (me)  4.8933
Effective electron mass (me)  6.942
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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