Formula:

C6 H6 N2 O2

Crystal density:

1.5 g/cc

OMDB ID:

23883

COD ID:

2300303

Publication details:

The XIPHOS diffraction facility for extreme sample conditions

Publisher:

Journal of Applied Crystallography, 2010, vol: 43, page: 1415

Version History:

No changes

Crystallographic Information

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a 18.7169(4)
b 6.5215(2)
c 5.00140(10)
α 90.00
β 90.00
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P c a 21
Hall symmetry space group P 2c -2ac
Space group IT number 29

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) 1.608
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  10.62
Effective heavy hole mass (me)  10.62
Effective electron mass (me)  3.642
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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