Formula:

C10 H15 Bi Br2

Crystal density:

2.59 g/cc

Color:

red

OMDB ID:

36532

COD ID:

4064554

Publication details:

Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An Experimental and Computational Study

Publisher:

Organometallics, 2011, vol: 30, page: 2844

Version History:

No changes

Crystallographic Information

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a 8.3125(17)
b 9.6493(19)
c 16.127(3)
α 90.00
β 90.00
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 21 21 21
Hall symmetry space group P 2ac 2ab
Space group IT number 19

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) 2.8435
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  4.74
Effective heavy hole mass (me)  4.74
Effective electron mass (me)  2.85
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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