Formula:

C7 H10 N6 O3

Crystal density:

1.52 g/cc

Color:

colorless

OMDB ID:

32406

COD ID:

2222930

Publication details:

N-(1-Diacetylamino-1H-tetrazol-5-yl)acetamide

Publisher:

Acta Crystallographica Section E, 2009, vol: 65, page: o1902

Version History:

No changes

Crystallographic Information

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a 6.973(2)
b 16.678(5)
c 8.871(3)
α 90.00
β 106.987(4)
γ 90.00
Download .cif file View in COD

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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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 3.8851
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  3.67
Effective heavy hole mass (me)  3.67
Effective electron mass (me)  8.505
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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