IO3
IO3 is a metastable semiconducting compound containing iodine and oxygen that is primarily studied for its structural complexity.
About IO3
IO3 is a metastable binary oxide composed of iodine and oxygen. As a semiconducting material, it exhibits complex structural behavior, evidenced by the high volume of reported configurations across various crystallographic databases.
Its significance lies in its role as a subject of fundamental research into high-oxidation-state iodine compounds. Understanding the stability and electronic nature of this material provides insight into the broader chemistry of halogen oxides.
Key Properties
Cross-validated computational properties for IO3, 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 IO3. 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 IO3, 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 | 1.92 | 0.0526 | -4.701 | 5.29 |
| — | — | 1.99 | 0.0876 | -0.430 | — |
| — | — | 1.88 | 0.0915 | -0.426 | — |
| P-1 (No. 2) | triclinic | 1.80 | 0.1423 | -0.137 | — |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.1656 | -4.588 | 5.38 |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.2028 | -0.077 | — |
| — | — | 0.00 | 0.7733 | 0.256 | — |
| — | — | 0.00 | 1.0446 | 0.527 | — |
| — | — | 0.00 | 1.0617 | 0.544 | — |
| — | — | 0.00 | 1.3324 | 0.815 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.75 |
| P1 (No. 1) | triclinic | — | — | — | 6.09 |
Frequently Asked Questions
Common questions about IO3, answered from cross-validated data.
What is IO3?
IO3 is a metastable semiconducting compound containing iodine and oxygen that is primarily studied for its structural complexity.
What is the band gap of IO3?
Is IO3 a metal, semiconductor, or insulator?
Is IO3 thermodynamically stable?
What is the crystal structure of IO3?
What is the density of IO3?
How many polymorphs of IO3 are known?
What elements does IO3 contain?
Where does the data for IO3 come from?
How It Compares
As a unique binary oxide, IO3 represents a distinct case within the landscape of iodine-oxygen compounds, serving as a critical reference point for studying metastable phases where structural diversity is high.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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