Formula:

C9 H11 Na O6

Crystal density:

1.65 g/cc

Color:

colorless

OMDB ID:

36106

COD ID:

4505088

Publication details:

Equivalence of NH4+, NH2NH3+, and OHNH3+in Directing the Noncentrosymmetric Diamondoid Network of O−H···O-Hydrogen Bonds in Dihydrogen Cyclohexane Tricarboxylate

Publisher:

Crystal Growth & Design, 2005, vol: 5, page: 1271

Version History:

No changes

Crystallographic Information

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a 9.2006(14)
b 4.9116(8)
c 21.385(3)
α 90.00
β 96.835(5)
γ 90.00
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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) 4.2337
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  5.485
Effective heavy hole mass (me)  5.485
Effective electron mass (me)  10.3183
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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