Formula:

C24 H24 I3 S16

Crystal density:

2.18 g/cc

Color:

black

OMDB ID:

24042

COD ID:

4107189

Publication details:

Uniaxial Strain Orientation Dependence of Superconducting Transition Temperature (Tc) and Critical Superconducting Pressure (Pc) in \b-(BDA-TTP)2I3

Publisher:

Journal of the American Chemical Society, 2011, vol: 133, page: 19590

Version History:

No changes

Crystallographic Information

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a 6.389(5)
b 9.097(7)
c 16.659(8)
α 96.44(5)
β 95.07(5)
γ 106.06(4)
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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
Magnetization density (μB/Å3) 0
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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