Formula:

C9 H6 O8 Pb2

Crystal density:

3.93 g/cc

Color:

colorless

OMDB ID:

16868

COD ID:

4302625

Publication details:

Synthesis, Structure, and Luminescent Properties of Hybrid Inorganic-Organic Framework Materials Formed by Lead Aromatic Carboxylates: Inorganic Connectivity Variation from 0D to 3D

Publisher:

Inorganic Chemistry, 2009, vol: 48, page: 6517

Version History:

No changes

Crystallographic Information

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a 7.607(4)
b 7.737(4)
c 10.789(5)
α 69.521(15)
β 69.965(15)
γ 88.79(2)
Download .cif file View in COD

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) 3.1044
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  10.49
Effective heavy hole mass (me)  10.49
Effective electron mass (me)  2.66
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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