Formula:

C H3 N5

Crystal density:

2.18 g/cc

Color:

white

OMDB ID:

18721

COD ID:

7205237

Publication details:

Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior

Publisher:

CrystEngComm, 2011, vol: 13, page: 99

Version History:

No changes

Crystallographic Information

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a 4.8628
b 3.0809
c 17.2703
α 90.0000
β 90.0000
γ 90.0000
Download .cif file View in COD

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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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 2.6471
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  7.2033
Effective heavy hole mass (me)  7.2033
Effective electron mass (me)  8.4618
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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