Formula:

C3 H12 N12 O3

OMDB ID:

21274

COD ID:

7053223


Publication details:

Joo, Young-Hyuk; Chung, Jin Hyuk; Cho, Soo Gyeong; et al.
Energetic salts based on 1-methoxy-5-nitroiminotetrazole

Publisher:

New Journal of Chemistry, 2013, vol: 37, page: 1180


Version History:

No changes

Crystallographic Information

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a 6.93360(10)
b 7.97080(10)
c 10.6766(2)
α 103.9800(10)
β 97.668(3)
γ 100.9850(10)
Download cif file COD link


Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

Band structure and density of states

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Indirect band gap DFT GGA* (eV) 3.4389
* 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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