Formula:

C24 H20 Cr Mo6 N4 Na O36

Crystal density:

2.39 g/cc

Color:

pink

OMDB ID:

35492

COD ID:

4500555

Publication details:

Crystal Engineering of Polyoxomolybdates Based Metal--Organic Solids: The Case of Chromium Molybdate Cluster Based Metal Complexes and Coordination Polymers

Publisher:

Crystal Growth & Design, 2011, vol: 11, page: 3381

Version History:

No changes

Crystallographic Information

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a 10.514(5)
b 10.655(5)
c 12.295(6)
α 97.351(9)
β 112.286(8)
γ 113.523(8)
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) 0.0105
Magnetization density (μB/Å3) 0.0118
Effective light hole mass (me)  13.58
Effective heavy hole mass (me)  13.58
Effective electron mass (me)  294.7318
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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