Formula:

C4 H2 S5

Crystal density:

1.9 g/cc

OMDB ID:

18948

COD ID:

8100468

Publication details:

Crystal structure of 4,5-methylenedithio-1,3-dithiol-2-thione, C~4~H~2~S~5~

Publisher:

Zeitschrift f\"ur Kristallographie - New Crystal Structures, 2003, vol: 218, page: 543

Version History:

No changes

Crystallographic Information

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a 13.0147(14)
b 9.1925(10)
c 6.1510(10)
α 90.00
β 90.00
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P n m a
Hall symmetry space group -P 2ac 2n
Space group IT number 62

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) 1.4926
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  3.4667
Effective heavy hole mass (me)  3.4667
Effective electron mass (me)  7.52
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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