Formula:

C14 H10 N2

Crystal density:

1.32 g/cc

Color:

white

OMDB ID:

30583

COD ID:

2206308

Publication details:

4-(2-Naphthyl)pyrimidine

Publisher:

Acta Crystallographica Section E, 2005, vol: 61, page: o2256

Version History:

No changes

Crystallographic Information

Explore
Interact
a 7.4467(16)
b 6.1343(11)
c 22.720(3)
α 90
β 92.508(19)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/a 1
Hall symmetry space group -P 2yab
Space group IT number 14

Band structure and density of states

Select a range with the left mouse button to zoom in


* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 2.801
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  22.84
Effective heavy hole mass (me)  22.84
Effective electron mass (me)  5.89
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

Community Contributions

Add your contribution

There isn't any community contribution for this material.

Services

Propose or request a new service

There isn't any service proposal or request for this material.

Similar Materials

See the similar materials for this material by logging in or registering for free.

Comments

See the community comments for this material by logging in or registering for free.