Formula:

C24 H22 I2 Mn N6 O3

Crystal density:

1.87 g/cc

Color:

orange

OMDB ID:

37002

COD ID:

2232131

Publication details:

Diaquaiodido(2,3,5,6-tetra-2-pyridylpyrazine-\k^3^N^2^,N^1^,N^6^)manganese(II) iodide monohydrate

Publisher:

Acta Crystallographica Section E, 2011, vol: 67, page: m1333

Version History:

No changes

Crystallographic Information

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a 7.977(3)
b 13.880(5)
c 12.134(4)
α 90.00
β 97.944(7)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21 1
Hall symmetry space group P 2yb
Space group IT number 4

Band structure and density of states

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ΓYHCEM1AXH1,MDZ,YD
E - EFermi (eV)
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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) 0.3004
Magnetization density (μB/Å3) 0.0015
Effective light hole mass (me)  15.9
Effective heavy hole mass (me)  15.9
Effective electron mass (me)  46.84
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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