NaIO3
Sodium iodate · Iodic acid sodium salt
Sodium iodate is a stable, insulating salt widely used as an oxidizing agent and a nutritional additive.
About Sodium iodate
Sodium iodate is a thermodynamically stable inorganic compound that functions as a wide-gap insulator. Its robust structural integrity is evidenced by its presence on the convex hull, making it a reliable material for various chemical applications.
Due to its insulating electronic character and stable nature, this compound is frequently utilized in industrial processes that require a consistent source of iodate ions. It remains a well-documented material with extensive structural data available across multiple databases.
Key Properties
Cross-validated computational properties for Sodium iodate, 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 NaIO3. 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 NaIO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.71 | 0.0000 | -4.861 | 4.51 |
| Pnma (No. 62) | orthorhombic | 3.67 | 0.0000 | -1.014 | — |
| — | — | 3.48 | 0.0000 | -1.213 | — |
| Pnma (No. 62) | orthorhombic | 3.67 | 0.0001 | -1.013 | — |
| — | — | 3.66 | 0.0091 | -1.204 | — |
| — | — | 2.74 | 0.0373 | -1.176 | — |
| — | — | 3.24 | 0.0596 | -1.154 | — |
| — | — | 1.86 | 0.0603 | -1.153 | — |
| — | — | 1.77 | 0.0675 | -1.146 | — |
| Pna21 (No. 33) | orthorhombic | 3.40 | 0.1333 | -4.727 | 3.70 |
| — | — | 3.40 | 0.1543 | -1.059 | — |
| — | — | 0.00 | 0.2431 | -0.970 | — |
Applications
Where Sodium iodate is used.
Frequently Asked Questions
Common questions about Sodium iodate, answered from cross-validated data.
What is NaIO3?
Sodium iodate is a stable, insulating salt widely used as an oxidizing agent and a nutritional additive.
What is NaIO3 used for?
What is the band gap of NaIO3?
Is NaIO3 a metal, semiconductor, or insulator?
Is NaIO3 thermodynamically stable?
What is the crystal structure of NaIO3?
What is the density of NaIO3?
How many polymorphs of NaIO3 are known?
What elements does NaIO3 contain?
Where does the data for NaIO3 come from?
How It Compares
As a standalone iodate salt, this compound serves as a fundamental reference point for the stability and insulating behavior characteristic of alkali metal oxo-halides.
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)
- 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)
- 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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