BaSO3
barium sulfite · barium sulphite
Barium sulfite is a metastable, insulating chemical compound composed of barium, sulfur, and oxygen.
About barium sulfite
Barium sulfite is a chemical compound characterized by its wide-gap insulating electronic structure. As an inorganic salt, it represents a specific arrangement of barium, sulfur, and oxygen atoms that exhibits a metastable thermodynamic profile under ambient conditions.
Because of its distinct electronic nature, this material is of interest for fundamental studies in solid-state chemistry. Its structural diversity is highlighted by the multiple reported configurations found in research databases, reflecting its complex potential for phase behavior.
Key Properties
Cross-validated computational properties for barium sulfite, 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 BaSO3. 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 BaSO3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 4.72 | 0.0387 | -2.327 | — |
| — | — | 4.48 | 0.0517 | -2.480 | — |
| P21/m (No. 11) | monoclinic | 4.43 | 0.0694 | -6.780 | 4.22 |
| — | — | 0.00 | 0.9402 | -1.592 | — |
| — | — | 0.00 | 0.9402 | -1.592 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 4.22 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.29 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.48 |
Applications
Where barium sulfite is used.
Frequently Asked Questions
Common questions about barium sulfite, answered from cross-validated data.
What is BaSO3?
Barium sulfite is a metastable, insulating chemical compound composed of barium, sulfur, and oxygen.
What is BaSO3 used for?
What is the band gap of BaSO3?
Is BaSO3 a metal, semiconductor, or insulator?
Is BaSO3 thermodynamically stable?
What is the crystal structure of BaSO3?
How many polymorphs of BaSO3 are known?
What elements does BaSO3 contain?
Where does the data for BaSO3 come from?
How It Compares
As a standalone representative of its chemical class in this context, barium sulfite serves as a primary reference point for understanding the stability and electronic properties of alkaline earth metal sulfites.
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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