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Formula:

C14 H10 Fe2 Ga2 I4 O4

Crystal density:

2.93 g/cc

Color:

dark yellow

Database ID:

318

COD ID:

4076128

Publication details:

Toward Cationic Gallane- and Indanediyl Complexes:  Synthetic Approaches to Three-Coordinate Halogallyl and -indyl Precursors

Publisher:

Organometallics, 2005, vol: 24, page: 5879

Version History:

No changes

Crystallographic Information

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a 8.9422(3)
b 8.7431(3)
c 14.4917(6)
α 90.00
β 90.3010(10)
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.
Indirect band gap DFT GGA* (eV) 2.4603
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  2.31
Effective heavy hole mass (me)  2.31
Effective electron mass (me)  0.78
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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