Formula:

C18 H16 Cu N2 O4

Crystal density:

1.64 g/cc

Color:

light blue

OMDB ID:

34419

COD ID:

2200318

Publication details:

Bisaquabis(8-hydroxyquinolinato-N,O)copper(II)

Publisher:

Acta Crystallographica Section E, 2001, vol: 57, page: m251

Version History:

No changes

Crystallographic Information

Explore
Interact
a 11.425(3)
b 5.542(3)
c 12.950(4)
α 90
β 106.39(2)
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) 0.8532
Magnetization density (μB/Å3) 0.0025
Effective light hole mass (me)  11.0467
Effective heavy hole mass (me)  11.71
Effective electron mass (me)  36.65
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

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.