Cl4H16N4O4
Cl4H16N4O4 is a wide-gap insulating molecular compound that exists in a metastable state.
About Cl4H16N4O4
Cl4H16N4O4 is a complex molecular compound composed of chlorine, hydrogen, nitrogen, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of materials that do not readily conduct electricity, making it a subject of interest for fundamental structural studies.
While multiple structural configurations have been documented in scientific databases, the compound is categorized as thermodynamically unstable relative to the ground state. Its existence as a metastable phase highlights the intricate nature of its atomic arrangement and the challenges associated with its synthesis and long-term preservation.
Key Properties
Cross-validated computational properties for Cl4H16N4O4, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Cl4H16N4O4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 5.48 | 0.2057 | -4.843 | 1.64 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.43 |
Frequently Asked Questions
Common questions about Cl4H16N4O4, answered from cross-validated data.
What is Cl4H16N4O4?
Cl4H16N4O4 is a wide-gap insulating molecular compound that exists in a metastable state.
What is the band gap of Cl4H16N4O4?
Is Cl4H16N4O4 a metal, semiconductor, or insulator?
Is Cl4H16N4O4 thermodynamically stable?
What is the crystal structure of Cl4H16N4O4?
What is the density of Cl4H16N4O4?
How many polymorphs of Cl4H16N4O4 are known?
What elements does Cl4H16N4O4 contain?
Where does the data for Cl4H16N4O4 come from?
How It Compares
As a unique molecular entity, Cl4H16N4O4 serves as a specialized case study in structural chemistry. Without direct structural siblings, its role is defined by its specific stoichiometry and the metastable nature of its bonding, which distinguishes it from more robust, thermodynamically stable inorganic frameworks.
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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