Na5IO6
Na5IO6 is a stable, semiconducting inorganic compound containing sodium, iodine, and oxygen.
About Na5IO6
Na5IO6 is a thermodynamically stable inorganic compound composed of sodium, iodine, and oxygen. As a member of the iodate-related chemical space, it exhibits semiconducting electronic characteristics that make it a subject of interest for fundamental materials research. Its position on the thermodynamic convex hull highlights its structural robustness under standard conditions. The material is characterized by a significant degree of structural diversity, with multiple reported configurations documented across scientific databases. This structural variety suggests a complex coordination environment that is typical of alkali metal periodates and related oxo-iodine compounds.
Key Properties
Cross-validated computational properties for Na5IO6, 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 Na5IO6. 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 Na5IO6, 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. |
|---|---|---|---|---|---|
| — | — | 2.25 | 0.0000 | -1.580 | — |
| C2/m (No. 12) | monoclinic | 1.89 | 0.0000 | -1.491 | — |
| C2/m (No. 12) | monoclinic | 1.89 | 0.0000 | -4.816 | 3.87 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.79 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.89 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.66 |
Frequently Asked Questions
Common questions about Na5IO6, answered from cross-validated data.
What is Na5IO6?
Na5IO6 is a stable, semiconducting inorganic compound containing sodium, iodine, and oxygen.
What is the band gap of Na5IO6?
Is Na5IO6 a metal, semiconductor, or insulator?
Is Na5IO6 thermodynamically stable?
What is the crystal structure of Na5IO6?
How many polymorphs of Na5IO6 are known?
What elements does Na5IO6 contain?
Where does the data for Na5IO6 come from?
How It Compares
As a thermodynamically stable semiconducting phase, Na5IO6 represents a distinct structural arrangement within the broader family of sodium-iodine-oxygen compounds. It serves as a benchmark for stability in this chemical system, providing a foundation for understanding the electronic behavior of complex oxo-iodates.
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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