Formula:

C32 H32 Cu N2 O10

Crystal density:

1.47 g/cc

Color:

block

OMDB ID:

35916

COD ID:

7206972

Publication details:

Divalent metal coordination polymers assembled from dual linkers -- semirigid carboxyphenylpropionate and dipyridyl type molecule

Publisher:

CrystEngComm, 2012, vol: 14, page: 951

Version History:

No changes

Crystallographic Information

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a 5.8602(9)
b 11.1388(17)
c 12.2634(18)
α 77.982(2)
β 77.019(2)
γ 80.274(2)
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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) 0.7778
Magnetization density (μB/Å3) 0.0013
Effective light hole mass (me)  26.51
Effective heavy hole mass (me)  26.51
Effective electron mass (me)  1.34
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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