Formula:

C9 H9 N O4

OMDB ID:

31687

COD ID:

2214055


Publication details:

3,4-Dihydroxybenzoic acid acetonitrile solvate at 120 K

Publisher:

Acta Crystallographica Section E, 2007, vol: 63, page: o3289


Version History:

No changes

Crystallographic Information

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a 6.3792(6)
b 10.4941(8)
c 13.7634(12)
α 90.00
β 99.4790(14)
γ 90.00
Download cif file COD link


Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
Space group IT number 14

Band structure and density of states

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Indirect band gap DFT GGA* (eV) 2.9846
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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