C2H12N6O8Re2
C2H12N6O8Re2 is a wide-gap insulating rhenium-based coordination compound that is theoretically stable and potentially synthesizable.
About C2H12N6O8Re2
C2H12N6O8Re2 is a complex inorganic compound containing rhenium, nitrogen, oxygen, carbon, and hydrogen. Characterized as a wide-gap insulator, it exhibits electronic properties typical of stable coordination complexes that do not readily conduct electricity.
As a near-hull material, it is considered thermodynamically viable and potentially synthesizable under controlled conditions. Its unique structural arrangement makes it a candidate for specialized chemical investigations where rhenium-based molecular frameworks are required.
Key Properties
Cross-validated computational properties for C2H12N6O8Re2, 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 C2H12N6O8Re2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.65 | 0.0120 | -6.832 | 3.16 |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.67 |
Applications
Where C2H12N6O8Re2 is used.
Frequently Asked Questions
Common questions about C2H12N6O8Re2, answered from cross-validated data.
What is C2H12N6O8Re2?
C2H12N6O8Re2 is a wide-gap insulating rhenium-based coordination compound that is theoretically stable and potentially synthesizable.
What is C2H12N6O8Re2 used for?
What is the band gap of C2H12N6O8Re2?
Is C2H12N6O8Re2 a metal, semiconductor, or insulator?
Is C2H12N6O8Re2 thermodynamically stable?
What is the crystal structure of C2H12N6O8Re2?
What is the density of C2H12N6O8Re2?
How many polymorphs of C2H12N6O8Re2 are known?
What elements does C2H12N6O8Re2 contain?
Where does the data for C2H12N6O8Re2 come from?
How It Compares
As a unique rhenium-based molecular complex, this compound represents a specialized niche in inorganic chemistry. Without direct structural siblings in this specific class, it serves as a distinct example of how heavy transition metals can be integrated into stable, insulating organic-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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