Na3IO
Na3IO is a semiconducting ternary oxide containing sodium and iodine that is considered potentially synthesizable due to its favorable thermodynamic stability.
About Na3IO
Na3IO is a ternary compound consisting of sodium, iodine, and oxygen. As a semiconducting material, it occupies a unique position in inorganic chemistry, bridging the properties of simple oxides and halide-based systems.
Its status as a near-hull phase suggests that it is thermodynamically accessible for experimental synthesis. The existence of multiple structural variations in databases highlights its potential for polymorphic behavior and complex bonding arrangements.
Key Properties
Cross-validated computational properties for Na3IO, 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 Na3IO. 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 Na3IO, 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 | 2.21 | 0.0000 | -1.429 | — |
| — | — | 2.19 | 0.0000 | -1.447 | — |
| P63/mmc (No. 194) | hexagonal | 1.68 | 0.0591 | -3.476 | 3.34 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.18 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.27 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.30 |
Frequently Asked Questions
Common questions about Na3IO, answered from cross-validated data.
What is Na3IO?
Na3IO is a semiconducting ternary oxide containing sodium and iodine that is considered potentially synthesizable due to its favorable thermodynamic stability.
What is the band gap of Na3IO?
Is Na3IO a metal, semiconductor, or insulator?
Is Na3IO thermodynamically stable?
What is the crystal structure of Na3IO?
What is the density of Na3IO?
How many polymorphs of Na3IO are known?
What elements does Na3IO contain?
Where does the data for Na3IO come from?
How It Compares
As a relatively rare ternary phase involving both a halogen and oxygen with an alkali metal, Na3IO represents a specialized niche in materials science. It serves as an example of the structural diversity possible when balancing high-reactivity cations with diverse anionic species.
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.
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