Formula:

C11 H12 O4

OMDB ID:

34367

COD ID:

4100438


Publication details:

Publisher:

Journal of the American Chemical Society, 2005


Version History:

No changes

Crystallographic Information

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a 5.2384(10)
b 13.518(3)
c 13.720(3)
α 90.00
β 90.00
γ 90.00
Download cif file COD link


Symmetry properties

Hermann-Mauguin symmetry space group P 21 21 21
Hall symmetry space group P 2ac 2ab
Space group IT number 19

Band structure and density of states

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Indirect band gap DFT GGA* (eV) 3.4358
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
Band structure
Density of states


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