Formula:

C4 H2 S5

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 COD link


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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Direct band gap DFT GGA* (eV) 1.4926
Magnetization density [μB3]  0
* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
Band structure
Density of states


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