As4INaO6
As4INaO6 is a semiconducting inorganic compound containing arsenic, iodine, sodium, and oxygen that is considered likely to be synthesizable.
About As4INaO6
As4INaO6 is a complex inorganic compound composed of arsenic, iodine, sodium, and oxygen. It exhibits semiconducting electronic properties, making it an interesting candidate for materials research where specific charge transport characteristics are required.
Given its near-hull thermodynamic stability, this material is considered a viable target for experimental synthesis. Its structural configuration suggests potential utility in specialized solid-state applications where complex oxide-halide frameworks are beneficial.
Key Properties
Cross-validated computational properties for As4INaO6, 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 As4INaO6. 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 As4INaO6, 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. |
|---|---|---|---|---|---|
| P6/mmm (No. 191) | hexagonal | 2.44 | 0.0057 | -5.861 | 3.96 |
| P6/mmm (No. 191) | hexagonal | — | — | — | 4.10 |
| — | — | — | — | — | — |
Applications
Where As4INaO6 is used.
Frequently Asked Questions
Common questions about As4INaO6, answered from cross-validated data.
What is As4INaO6?
As4INaO6 is a semiconducting inorganic compound containing arsenic, iodine, sodium, and oxygen that is considered likely to be synthesizable.
What is As4INaO6 used for?
What is the band gap of As4INaO6?
Is As4INaO6 a metal, semiconductor, or insulator?
Is As4INaO6 thermodynamically stable?
What is the crystal structure of As4INaO6?
What is the density of As4INaO6?
How many polymorphs of As4INaO6 are known?
What elements does As4INaO6 contain?
Where does the data for As4INaO6 come from?
How It Compares
As4INaO6 occupies a distinct niche as a complex, multi-element inorganic compound. While it does not have direct structural siblings in this context, it serves as a representative example of how integrating halogens into arsenic-oxide frameworks can yield stable, semiconducting architectures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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