NaSO2
NaSO2 is an unstable, semiconducting inorganic compound composed of sodium, sulfur, and oxygen that is primarily studied for its structural diversity.
About NaSO2
NaSO2 is a semiconducting compound containing sodium, sulfur, and oxygen. As a material that resides above the thermodynamic hull, it is considered inherently unstable, representing a metastable phase that is of significant interest for fundamental structural studies.
Despite its instability, the compound has been documented across multiple structural databases, highlighting its role as a subject of interest in computational materials discovery. Its existence in various structural forms provides researchers with insights into the complex bonding landscape of sodium-sulfur-oxygen systems.
Key Properties
Cross-validated computational properties for NaSO2, 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 NaSO2. 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 NaSO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.64 | 0.1227 | -1.756 | — |
| P2/c (No. 13) | monoclinic | 2.26 | 0.1255 | -1.555 | — |
| P2/c (No. 13) | monoclinic | 2.32 | 0.1377 | -5.637 | 2.25 |
| P2/c (No. 13) | monoclinic | — | — | — | 2.40 |
| P2/c (No. 13) | monoclinic | — | — | — | 2.28 |
| P2/c (No. 13) | monoclinic | — | — | — | 2.37 |
| P2/c (No. 13) | monoclinic | — | — | — | 2.25 |
Applications
Where NaSO2 is used.
Frequently Asked Questions
Common questions about NaSO2, answered from cross-validated data.
What is NaSO2?
NaSO2 is an unstable, semiconducting inorganic compound composed of sodium, sulfur, and oxygen that is primarily studied for its structural diversity.
What is NaSO2 used for?
What is the band gap of NaSO2?
Is NaSO2 a metal, semiconductor, or insulator?
Is NaSO2 thermodynamically stable?
What is the crystal structure of NaSO2?
How many polymorphs of NaSO2 are known?
What elements does NaSO2 contain?
Where does the data for NaSO2 come from?
How It Compares
As a unique inorganic phase, NaSO2 serves as an important case study for understanding metastable semiconducting compounds that do not readily form under standard equilibrium conditions.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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