Formula:

C2 H6 O6

OMDB ID:

12685

COD ID:

2310116


Publication details:

Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments

Publisher:

Acta Crystallographica Section A, 2014, vol: 70, page: 72


Version History:

No changes

Crystallographic Information

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a 6.0988(2)
b 3.4954(1)
c 11.8455(4)
α 90.00
β 103.927(2)
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) 3.4192
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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