Formula:

C5 H14 Cl2 N6

Crystal density:

1.45 g/cc

OMDB ID:

21246

COD ID:

7039954


Publication details:

The first organocopper tetrazole derivative: synthesis and characterization.

Publisher:

Dalton transactions (Cambridge, England : 2003), 2016, vol: 45, page: 13406


Version History:

No changes

Crystallographic Information

Explore
Interact
a 7.4185(10)
b 7.9458(10)
c 9.3820(12)
α 74.7992(14)
β 79.8889(14)
γ 89.0669(15)
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

Band structure and density of states

Select a range with the left mouse button to zoom in


Indirect band gap DFT GGA* (eV) 3.806
Magnetization density [μB3]  0
* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
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

There isn't any community contribution for this material.

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.