Formula:

C6 H7 N3 O2

Crystal density:

1.5 g/cc

Color:

yellow

OMDB ID:

22196

COD ID:

2222329


Publication details:

4-Methyl-3-nitropyridin-2-amine

Publisher:

Acta Crystallographica Section E, 2009, vol: 65, page: o1615


Version History:

No changes

Crystallographic Information

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a 7.3776(6)
b 12.8673(11)
c 7.3884(6)
α 90
β 104.364(4)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/n 1
Hall symmetry space group -P 2yn
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) 2.3851
Magnetization density (μB3) 0
Effective light hole mass (me)  12.14
Effective heavy hole mass (me)  12.14
Effective electron mass (me)  9.056
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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