C10Cu2H22N2O12
This compound is a copper-based coordination complex featuring organic ligands. It is primarily utilized in chemical research for the study of metal-organic frameworks and coordination chemistry.
CCuHNO
Overview
Key Properties
Cross-validated computational properties for C10Cu2H22N2O12, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.83 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.198 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C10Cu2H22N2O12, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.83 | 0.1984 | -5.998 | 1.79 |
| No. 0 | unknown | — | — | — | 0.50 |
| C2/c (No. 15) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.50 |
Uses
Applications
Where C10Cu2H22N2O12 is used.
Chemical researchCoordination chemistry studiesMetal-organic framework development
Reference
Frequently Asked Questions
Common questions about C10Cu2H22N2O12, answered from cross-validated data.
What is C10Cu2H22N2O12?
This compound is a copper-based coordination complex featuring organic ligands. It is primarily utilized in chemical research for the study of metal-organic frameworks and coordination chemistry.
More questions
What is C10Cu2H22N2O12 used for?
C10Cu2H22N2O12 is used in chemical research, coordination chemistry studies, and metal-organic framework development.
What is the band gap of C10Cu2H22N2O12?
C10Cu2H22N2O12 has a DFT-computed band gap of 0.83 eV across 4 reported structures.
Is C10Cu2H22N2O12 a metal, semiconductor, or insulator?
With a band gap up to 0.83 eV it is a semiconductor.
Is C10Cu2H22N2O12 thermodynamically stable?
C10Cu2H22N2O12 has a lowest energy above hull of 0.198 eV/atom (above hull).
What is the crystal structure of C10Cu2H22N2O12?
The lowest-energy reported polymorph of C10Cu2H22N2O12 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of C10Cu2H22N2O12?
The computed density of the ground-state structure of C10Cu2H22N2O12 is 1.79 g/cm³.
How many polymorphs of C10Cu2H22N2O12 are known?
4 structures of C10Cu2H22N2O12 are reported across 3 databases, spanning 2 distinct space groups.
What elements does C10Cu2H22N2O12 contain?
C10Cu2H22N2O12 contains C, Cu, H, N, and O (5 elements).
Where does the data for C10Cu2H22N2O12 come from?
C10Cu2H22N2O12 data is cross-referenced from materials_project, cod, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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