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Formula:

C7 Mn2 O7 S2

Crystal density:

2.14 g/cc

Color:

redbrown

Database ID:

78

COD ID:

4077983

Publication details:

QTAIM View of Metal--Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters

Publisher:

Organometallics, 2012, vol: 31, page: 2559

Version History:

No changes

Crystallographic Information

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a 6.75490(10)
b 9.98240(10)
c 17.0218(2)
α 90
β 90
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 21 21 21
Hall symmetry space group P 2ac 2ab
Space group IT number 19

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) 2.2522
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  28.2083
Effective heavy hole mass (me)  28.2083
Effective electron mass (me)  12.2886
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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