''
Formula:

C22 H25 Ge O2 P Se2

Crystal density:

1.61 g/cc

Color:

colorless

Database ID:

13

COD ID:

4075913

Publication details:

Syntheses, Structures, and VT NMR Studies of Diselenophosphates of Group 14 Organometals. DFT Calculations for Gas-Phase Stability of Dinuclear Ions, [(Ph3M)2{\m-Se, Se-P(OR)2}]+(M = Ge, Sn, and Pb)

Publisher:

Organometallics, 2005, vol: 24, page: 4072

Version History:

No changes

Crystallographic Information

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a 9.3288(10)
b 10.7266(8)
c 12.8123(10)
α 103.002(6)
β 99.340(7)
γ 99.322(7)
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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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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 3.3206
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  24.7544
Effective heavy hole mass (me)  24.7544
Effective electron mass (me)  3.23
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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