''
Formula:

C17 H22 B7 Fe I N O2 P

Crystal density:

1.68 g/cc

Color:

red

Database ID:

82

COD ID:

4067474

Publication details:

Toward Supramolecular Assembly of 10-Vertex {closo-2,1,10-FeC2B7} Clusters: Intramolecular Imidate Formation and Polymetallic, Polycluster Species

Publisher:

Organometallics, 2010, vol: 29, page: 2234

Version History:

No changes

Crystallographic Information

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a 9.0292(4)
b 10.2857(5)
c 13.4485(7)
α 92.818(3)
β 103.850(2)
γ 111.942(2)
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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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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 2.0325
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  31.14
Effective heavy hole mass (me)  31.14
Effective electron mass (me)  10.26
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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