NaI3O8
NaI3O8 is a thermodynamically stable, wide-band-gap insulating inorganic compound containing sodium, iodine, and oxygen.
About NaI3O8
NaI3O8 is a distinct inorganic compound composed of sodium, iodine, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that has been identified across multiple independent databases.
Characterized by its wide-band-gap insulating nature, this material serves as a subject of interest for fundamental solid-state chemistry research. Its stability and electronic properties make it a valuable candidate for exploring complex oxide frameworks.
Key Properties
Cross-validated computational properties for NaI3O8, 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 NaI3O8. 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 NaI3O8, 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-4 (No. 81) | tetragonal | 3.14 | 0.0000 | -4.808 | 4.71 |
| P-4 (No. 81) | tetragonal | 3.09 | 0.0000 | -0.625 | — |
| — | — | 2.98 | 0.0000 | -0.866 | — |
| P-4 (No. 81) | tetragonal | — | — | — | 4.41 |
| P-4 (No. 81) | tetragonal | — | — | — | 4.74 |
| P-4 (No. 81) | tetragonal | — | — | — | 4.50 |
Frequently Asked Questions
Common questions about NaI3O8, answered from cross-validated data.
What is NaI3O8?
NaI3O8 is a thermodynamically stable, wide-band-gap insulating inorganic compound containing sodium, iodine, and oxygen.
What is the band gap of NaI3O8?
Is NaI3O8 a metal, semiconductor, or insulator?
Is NaI3O8 thermodynamically stable?
What is the crystal structure of NaI3O8?
What is the density of NaI3O8?
How many polymorphs of NaI3O8 are known?
What elements does NaI3O8 contain?
Where does the data for NaI3O8 come from?
How It Compares
As a unique inorganic oxide, NaI3O8 occupies a specialized niche within the landscape of iodine-based materials, serving as a stable reference point for understanding the structural diversity of sodium iodates.
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.
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