Cs2O2
cesium peroxide · dicesium dioxide
Cesium peroxide is a stable, semiconducting inorganic compound used primarily in specialized chemical synthesis and research.
About cesium peroxide
Cesium peroxide is a thermodynamically stable inorganic compound composed of cesium and oxygen. As a member of the alkali metal peroxide family, it exhibits semiconducting electronic properties that distinguish it from more common ionic oxides. Its position on the convex hull indicates high structural stability, making it a reliable subject for fundamental solid-state research.
This compound is primarily utilized in specialized chemical synthesis and laboratory research where reactive oxygen species are required. Its unique electronic character and stability profile allow it to serve as a precursor in the development of complex materials, providing a controlled environment for studying oxygen-rich alkali metal interactions.
Key Properties
Cross-validated computational properties for cesium peroxide, aggregated across 2 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 Cs2O2. 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 Cs2O2, 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. |
|---|---|---|---|---|---|
| — | — | 1.90 | 0.0000 | -1.213 | — |
| Immm (No. 71) | orthorhombic | 1.66 | 0.0000 | -4.152 | 4.69 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3011 | -3.851 | 4.45 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.3496 | -3.803 | 4.38 |
| — | — | 0.00 | 0.5234 | -0.689 | — |
| — | — | 0.00 | 0.5237 | -0.689 | — |
| — | — | 0.00 | 0.6016 | -0.611 | — |
| — | — | 0.00 | 0.6327 | -0.580 | — |
| — | — | 0.00 | 0.6456 | -0.567 | — |
| — | — | 0.00 | 0.8176 | -0.395 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.11 |
| P-1 (No. 2) | triclinic | — | — | — | 2.80 |
Applications
Where cesium peroxide is used.
Frequently Asked Questions
Common questions about cesium peroxide, answered from cross-validated data.
What is Cs2O2?
Cesium peroxide is a stable, semiconducting inorganic compound used primarily in specialized chemical synthesis and research.
What is Cs2O2 used for?
What is the band gap of Cs2O2?
Is Cs2O2 a metal, semiconductor, or insulator?
Is Cs2O2 thermodynamically stable?
What is the crystal structure of Cs2O2?
What is the density of Cs2O2?
How many polymorphs of Cs2O2 are known?
What elements does Cs2O2 contain?
Where does the data for Cs2O2 come from?
How It Compares
As a distinct peroxide, this compound represents a specialized phase within the broader landscape of alkali metal oxides, characterized by its reliable thermodynamic stability and semiconducting behavior.
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)
- 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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