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Formula:

C10 H11 Mn O3

Crystal density:

1.54 g/cc

Color:

yellow

Database ID:

103

COD ID:

4082505

Publication details:

Phosphine-Substituted (\h5-Pentadienyl) Manganese Carbonyl Complexes: Geometric Structures, Electronic Structures, and Energetic Properties of the Associative Substitution Mechanism, Including Isolation of the Slipped \h3-Pentadienyl Associative Intermediate

Publisher:

Organometallics, 2014, vol: 33, page: 278

Version History:

No changes

Crystallographic Information

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a 5.8811(12)
b 13.267(3)
c 6.5236(13)
α 90
β 97.40(3)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/m 1
Hall symmetry space group -P 2yb
Space group IT number 11

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) 3.637
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  17.87
Effective heavy hole mass (me)  17.87
Effective electron mass (me)  7.594
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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