Formula:

C15 H15 Hf

Crystal density:

2.19 g/cc

Color:

yellow

OMDB ID:

22935

COD ID:

2230093

Publication details:

Tris(\h^5^-cyclopentadienyl)hafnium(III)

Publisher:

Acta Crystallographica Section E, 2011, vol: 67, page: m629

Version History:

No changes

Crystallographic Information

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a 7.9772(4)
b 7.9772
c 10.2975(6)
α 90.00
β 90.00
γ 120.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 63/m
Hall symmetry space group -P 6c
Space group IT number 176

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) 1.0962
Magnetization density (μB/Å3) 0.0035
Effective light hole mass (me)  15.7875
Effective heavy hole mass (me)  15.7875
Effective electron mass (me)  3.096
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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