C2IO
C2IO is an unstable, semiconducting compound containing carbon, iodine, and oxygen that is primarily studied for its diverse structural configurations.
About C2IO
C2IO is a semiconducting compound composed of carbon, iodine, and oxygen. Given its position relative to the thermodynamic hull, it is considered an unstable phase that requires specific conditions for existence, making it a subject of interest for structural studies.
With numerous reported structures across databases, this material serves as a case study for complex bonding arrangements in carbon-based inorganic systems. Its electronic character suggests potential utility in specialized thin-film or sensing applications where semiconducting behavior is required.
Key Properties
Cross-validated computational properties for C2IO, aggregated across 4 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of C2IO. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for C2IO, 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. |
|---|---|---|---|---|---|
| — | — | 2.02 | 0.4656 | -0.114 | — |
| P43212 (No. 96) | tetragonal | 2.02 | 0.5213 | -6.375 | 3.09 |
| P1 (No. 1) | triclinic | — | — | — | 3.90 |
| P1 (No. 1) | triclinic | — | — | — | 4.05 |
| P-1 (No. 2) | triclinic | — | — | — | 4.35 |
| Cm (No. 8) | monoclinic | — | — | — | 4.98 |
| P-1 (No. 2) | triclinic | — | — | — | 6.53 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.08 |
| P-1 (No. 2) | triclinic | — | — | — | 3.89 |
| Cm (No. 8) | monoclinic | — | — | — | 4.08 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.71 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.41 |
Applications
Where C2IO is used.
Frequently Asked Questions
Common questions about C2IO, answered from cross-validated data.
What is C2IO?
C2IO is an unstable, semiconducting compound containing carbon, iodine, and oxygen that is primarily studied for its diverse structural configurations.
What is C2IO used for?
What is the band gap of C2IO?
Is C2IO a metal, semiconductor, or insulator?
Is C2IO thermodynamically stable?
What is the crystal structure of C2IO?
What is the density of C2IO?
How many polymorphs of C2IO are known?
What elements does C2IO contain?
Where does the data for C2IO come from?
How It Compares
As a unique compound within its structural grouping, C2IO occupies a niche position. Without direct structural siblings, it serves as a distinct example of how iodine and oxygen integration can influence the electronic properties of carbon-based frameworks.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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