Formula:

C10 H10 N4 O3

Crystal density:

1.5 g/cc

Color:

yellow

OMDB ID:

33301

COD ID:

2224129

Publication details:

4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one

Publisher:

Acta Crystallographica Section E, 2009, vol: 65, page: o3039

Version History:

No changes

Crystallographic Information

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a 13.944(3)
b 6.2551(7)
c 11.882(2)
α 90.00
β 93.857(17)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group C 1 2 1
Hall symmetry space group C 2y
Space group IT number 5

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) 2.6806
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  2.2525
Effective heavy hole mass (me)  2.2525
Effective electron mass (me)  68.6607
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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