Na6S2O9
Na6S2O9 is a thermodynamically stable, semiconducting inorganic compound composed of sodium, sulfur, and oxygen.
About Na6S2O9
Na6S2O9 is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, making it a subject of interest for structural analysis and materials modeling. The existence of multiple reported structures across various databases underscores its structural versatility and the complexity of its atomic arrangement. This material serves as a valuable entry point for researchers investigating the interplay between sodium, sulfur, and oxygen in solid-state chemistry. Its stability suggests potential for integration into specialized chemical processes where predictable phase behavior is a primary requirement.
Key Properties
Cross-validated computational properties for Na6S2O9, 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 Na6S2O9. 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 Na6S2O9, 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. |
|---|---|---|---|---|---|
| — | — | 5.16 | 0.0000 | -2.023 | — |
| Fm-3m (No. 225) | cubic | 3.18 | 0.0000 | -1.842 | — |
| Fm-3m (No. 225) | cubic | 2.98 | 0.0000 | -5.668 | 2.62 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.58 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.50 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.45 |
Frequently Asked Questions
Common questions about Na6S2O9, answered from cross-validated data.
What is Na6S2O9?
Na6S2O9 is a thermodynamically stable, semiconducting inorganic compound composed of sodium, sulfur, and oxygen.
What is the band gap of Na6S2O9?
Is Na6S2O9 a metal, semiconductor, or insulator?
Is Na6S2O9 thermodynamically stable?
What is the crystal structure of Na6S2O9?
How many polymorphs of Na6S2O9 are known?
What elements does Na6S2O9 contain?
Where does the data for Na6S2O9 come from?
How It Compares
As a unique inorganic phase, Na6S2O9 occupies a specialized position in materials science where its thermodynamic stability distinguishes it as a reliable candidate for further experimental and computational exploration within the broader landscape of sodium-sulfur-oxygen compounds.
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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