Formula:

C5 H14 Cl2 N6

Crystal density:

1.45 g/cc

Color:

colorless

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

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a 7.4185(10)
b 7.9458(10)
c 9.3820(12)
α 74.7992(14)
β 79.8889(14)
γ 89.0669(15)
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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

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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) 3.806
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  256.595
Effective heavy hole mass (me)  256.595
Effective electron mass (me)  7.65
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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