Formula:

C5 H5 Br3 Zr

OMDB ID:

171

COD ID:

4070529


Publication details:

Isolation and Characterization of Bromination Products of Zr(C5H5)2Br2

Publisher:

Organometallics, 2008, vol: 27, page: 327


Version History:

No changes

Crystallographic Information

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a 6.60640(10)
b 7.18080(10)
c 9.0424(2)
α 100.6213(10)
β 92.0073(11)
γ 103.1013(13)
Download cif file COD link


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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Indirect band gap DFT GGA* (eV) 2.3092
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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