K3IO
K3IO is a thermodynamically stable semiconducting compound containing potassium, iodine, and oxygen.
About K3IO
K3IO is a distinct inorganic compound composed of potassium, iodine, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust configuration within its chemical system, making it a subject of interest for structural characterization studies. Its electronic character as a semiconductor suggests potential utility in specialized electronic or optoelectronic applications where specific charge transport properties are required. The existence of multiple reported structures across databases highlights its structural versatility and the ongoing interest in its phase behavior. This compound serves as a valuable entry for researchers investigating the complex interplay between alkali metals, halogens, and oxygen in solid-state chemistry.
Key Properties
Cross-validated computational properties for K3IO, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of K3IO. 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 K3IO, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 1.24 | 0.0000 | -1.426 | — |
| — | — | 1.05 | 0.0000 | -1.371 | — |
| — | — | 1.31 | 0.0004 | -1.370 | — |
| — | — | 1.31 | 0.0008 | -1.370 | — |
| Pm-3m (No. 221) | cubic | 1.03 | 0.0383 | -3.343 | 2.91 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.88 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.93 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.84 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.77 |
Applications
Where K3IO is used.
Frequently Asked Questions
Common questions about K3IO, answered from cross-validated data.
What is K3IO?
K3IO is a thermodynamically stable semiconducting compound containing potassium, iodine, and oxygen.
What is K3IO used for?
What is the band gap of K3IO?
Is K3IO a metal, semiconductor, or insulator?
Is K3IO thermodynamically stable?
What is the crystal structure of K3IO?
How many polymorphs of K3IO are known?
What elements does K3IO contain?
Where does the data for K3IO come from?
How It Compares
As a unique inorganic phase, K3IO occupies a distinct position in the landscape of ternary potassium-iodine-oxygen compounds. While it lacks direct structural siblings in this specific classification, its stability and semiconducting nature distinguish it from more common ionic salts, positioning it as a specialized candidate for fundamental materials research.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
Analyze K3IO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →