CsO2
Cesium superoxide · Cesium hyperoxide
Cesium superoxide is a stable, semiconducting inorganic compound that serves as an important subject for structural and electronic materials research.
About Cesium superoxide
Cesium superoxide is a distinct inorganic compound characterized by its semiconducting electronic nature. As a member of the superoxide family, it occupies a stable position on the convex hull, indicating significant thermodynamic favorability under standard conditions.
With a high degree of structural diversity documented across multiple databases, this compound serves as a critical subject for fundamental materials science research. Its electronic properties make it a compelling candidate for studies involving charge transport and reactive oxygen species.
Key Properties
Cross-validated computational properties for Cesium superoxide, aggregated across 5 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 CsO2. 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 CsO2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.41 | 0.0000 | -4.612 | 3.89 |
| — | — | 0.00 | 0.0000 | -1.071 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0319 | -4.580 | 4.36 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0349 | -4.577 | 3.96 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0793 | -4.533 | 3.38 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0940 | -4.518 | 4.37 |
| — | — | 0.00 | 1.4433 | 0.373 | — |
| — | — | 0.00 | 1.6005 | 0.530 | — |
| — | — | 0.00 | 1.6134 | 0.543 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.01 |
| P-1 (No. 2) | triclinic | — | — | — | 2.27 |
| P-1 (No. 2) | triclinic | — | — | — | 2.16 |
Applications
Where Cesium superoxide is used.
Frequently Asked Questions
Common questions about Cesium superoxide, answered from cross-validated data.
What is CsO2?
Cesium superoxide is a stable, semiconducting inorganic compound that serves as an important subject for structural and electronic materials research.
What is CsO2 used for?
What is the band gap of CsO2?
Is CsO2 a metal, semiconductor, or insulator?
Is CsO2 thermodynamically stable?
What is the crystal structure of CsO2?
What is the density of CsO2?
How many polymorphs of CsO2 are known?
What elements does CsO2 contain?
Where does the data for CsO2 come from?
How It Compares
As a standalone representative of its specific chemical class in this context, cesium superoxide serves as a primary reference point for understanding the behavior of alkali metal superoxides. Its stability and well-characterized structural landscape distinguish it as a robust model for exploring the interplay between ionic bonding and electronic semiconductivity in oxygen-rich inorganic systems.
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)
- 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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