Formula:

C6 H24 Cu N4 O8 S2

Crystal density:

1.7 g/cc

Color:

blue

OMDB ID:

35973

COD ID:

2013712

Publication details:

catena-Poly[[trans-bis(ethane-1,2-diamine-\k^2^N,N')copper(II)]-\m-dithionato-\k^2^O:O'] and trans-diaquabis(propane-1,3-diamine-\k^2^N,N')copper(II) dithionate

Publisher:

Acta Crystallographica Section C, 2003, vol: 59, page: m546

Version History:

No changes

Crystallographic Information

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a 15.500(2)
b 7.0980(10)
c 7.2240(10)
α 90.00000
β 90.00000
γ 90.00000
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P n n m
Hall symmetry space group -P 2 2n
Space group IT number 58

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) 0.725
Magnetization density (μB/Å3) 0.0025
Effective light hole mass (me)  21.8125
Effective heavy hole mass (me)  21.8125
Effective electron mass (me)  2.1833
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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