C4Cl4Cu4H8N8
This compound is a coordination complex containing copper, chlorine, and nitrogen-based ligands. It is primarily utilized in academic research settings for the study of molecular magnetism and the development of metal-organic frameworks.
CClCuHN
Overview
Key Properties
Cross-validated computational properties for C4Cl4Cu4H8N8, 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.
2.27 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C4Cl4Cu4H8N8, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.27 | 0.0000 | -5.989 | 2.48 |
| Pnma (No. 62) | orthorhombic | 2.25 | 0.5893 | -5.400 | 1.62 |
| Pnma (No. 62) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.67 |
Uses
Applications
Where C4Cl4Cu4H8N8 is used.
Coordination chemistry researchMolecular magnetism studiesMetal-organic framework synthesis
Reference
Frequently Asked Questions
Common questions about C4Cl4Cu4H8N8, answered from cross-validated data.
What is C4Cl4Cu4H8N8?
This compound is a coordination complex containing copper, chlorine, and nitrogen-based ligands. It is primarily utilized in academic research settings for the study of molecular magnetism and the development of metal-organic frameworks.
More questions
What is C4Cl4Cu4H8N8 used for?
C4Cl4Cu4H8N8 is used in coordination chemistry research, molecular magnetism studies, and metal-organic framework synthesis.
What is the band gap of C4Cl4Cu4H8N8?
C4Cl4Cu4H8N8 has a DFT-computed band gap of 2.27 eV across 4 reported structures.
Is C4Cl4Cu4H8N8 a metal, semiconductor, or insulator?
With a band gap up to 2.27 eV it is a semiconductor.
Is C4Cl4Cu4H8N8 thermodynamically stable?
Yes — C4Cl4Cu4H8N8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of C4Cl4Cu4H8N8?
The lowest-energy reported polymorph of C4Cl4Cu4H8N8 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of C4Cl4Cu4H8N8?
The computed density of the ground-state structure of C4Cl4Cu4H8N8 is 2.48 g/cm³.
How many polymorphs of C4Cl4Cu4H8N8 are known?
4 structures of C4Cl4Cu4H8N8 are reported across 3 databases, spanning 3 distinct space groups.
What elements does C4Cl4Cu4H8N8 contain?
C4Cl4Cu4H8N8 contains C, Cl, Cu, H, and N (5 elements).
Where does the data for C4Cl4Cu4H8N8 come from?
C4Cl4Cu4H8N8 data is cross-referenced from materials_project, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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