Formula:

C10 H16 N4 Se3

Crystal density:

1.99 g/cc

OMDB ID:

22475

COD ID:

2001686

Publication details:

Structures of 2,3-diethyl-6,7-dihydro-5H-2a\l^4^-selena-2,3,4a,7a-tetraazacyclopent[cd]indene-1(2H),4(3H)-diselone and 1,4-bis(ethylimino)-5,6-dihydro-2,2a\l^4^,3-triselena-4a,6a-diazacyclopenta[cd]pentalene

Publisher:

Acta Crystallographica Section C, 1993, vol: 49, page: 917

Version History:

No changes

Crystallographic Information

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a 5.322(2)
b 10.531(3)
c 12.939(2)
α 90
β 99.20(2)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21 1
Hall symmetry space group P 2y1
Space group IT number 4

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) 2.3447
Magnetization density (μB/Å3) 0.0001
Effective light hole mass (me)  15.006
Effective heavy hole mass (me)  15.006
Effective electron mass (me)  5.694
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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