Formula:

C10 H21 B10 Co

Crystal density:

1.4 g/cc

OMDB ID:

28609

COD ID:

7008472


Publication details:

The synthesis and characterisation of 4,1,2-MC2B10 metallacarboranes.

Publisher:

Dalton transactions (Cambridge, England : 2003), 2005, page: 1842


Version History:

No changes

Crystallographic Information

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a 7.1253(19)
b 8.692(2)
c 12.824(4)
α 87.336(14)
β 87.729(16)
γ 67.391(14)
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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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Direct band gap DFT GGA* (eV) 2.2579
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
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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