K4I2O
K4I2O is a thermodynamically stable, semiconducting inorganic compound containing potassium, iodine, and oxygen.
About K4I2O
K4I2O is a complex inorganic compound composed of potassium, iodine, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement that is significant for understanding the interplay between alkali metals and halides in oxide lattices.
This material exhibits semiconducting electronic character, making it an interesting subject for fundamental studies in solid-state chemistry. Its existence across multiple reported structures highlights its potential for diverse atomic configurations, which are critical for researchers investigating novel electronic materials.
Key Properties
Cross-validated computational properties for K4I2O, 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 K4I2O. 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 K4I2O, 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. |
|---|---|---|---|---|---|
| — | — | 1.51 | 0.0000 | -1.447 | — |
| I4/mmm (No. 139) | tetragonal | 1.39 | 0.0000 | -1.482 | — |
| I4/mmm (No. 139) | tetragonal | 1.25 | 0.0662 | -3.206 | 2.90 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.88 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.79 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.85 |
Applications
Where K4I2O is used.
Frequently Asked Questions
Common questions about K4I2O, answered from cross-validated data.
What is K4I2O?
K4I2O is a thermodynamically stable, semiconducting inorganic compound containing potassium, iodine, and oxygen.
What is K4I2O used for?
What is the band gap of K4I2O?
Is K4I2O a metal, semiconductor, or insulator?
Is K4I2O thermodynamically stable?
What is the crystal structure of K4I2O?
How many polymorphs of K4I2O are known?
What elements does K4I2O contain?
Where does the data for K4I2O come from?
How It Compares
As a distinct inorganic compound, K4I2O serves as a specialized reference point in the study of complex potassium-based oxides, offering a unique structural profile that distinguishes it from simpler binary or ternary oxides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
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