Formula:

C16 H16 Se4

Crystal density:

2.05 g/cc

OMDB ID:

1750

COD ID:

4020934

Publication details:

Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization

Publisher:

Journal of Organic Chemistry, 2004, vol: 69, page: 2945

Version History:

No changes

Crystallographic Information

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a 9.4801(11)
b 11.5370(15)
c 8.7178(12)
α 90.00
β 116.882(4)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
Space group IT number 14

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) 2.5288
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  2.33
Effective heavy hole mass (me)  2.33
Effective electron mass (me)  14.03
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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