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Formula:

C8 H14 Cl2 Cu2 N2 O2

Crystal density:

1.92 g/cc

Color:

colorless

Database ID:

315

COD ID:

4075236

Publication details:

Copper(I) Chloride Carbonyl Polymers

Publisher:

Organometallics, 2006, vol: 25, page: 3282

Version History:

No changes

Crystallographic Information

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a 11.8093(9)
b 8.7799(7)
c 8.2075(11)
α 90.00
β 131.624(3)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group C 1 2/m 1
Hall symmetry space group -C 2y
Space group IT number 12

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.
Direct band gap DFT GGA* (eV) 2.6665
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  47.315
Effective heavy hole mass (me)  47.315
Effective electron mass (me)  5.9
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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