CsO3
CsO3 is a semiconducting cesium oxide that exhibits structural complexity and is considered to be a thermodynamically unstable material.
About CsO3
CsO3 is a semiconducting oxide compound composed of cesium and oxygen. Given its electronic character, it represents an interesting subject for fundamental research into the complex bonding behaviors of alkali metal oxides. Its structural landscape is notably diverse, with numerous reported configurations across scientific databases. The material is characterized as being situated above the thermodynamic hull, suggesting it is likely unstable under standard conditions. This meta-stable nature makes it a challenging but intriguing candidate for studies focused on high-pressure synthesis or specialized chemical environments.
Key Properties
Cross-validated computational properties for CsO3, 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 CsO3. 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 CsO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.879 | — |
| P21/c (No. 14) | monoclinic | 0.94 | 0.1089 | -4.587 | 3.40 |
| — | — | 0.00 | 0.9210 | 0.042 | — |
| — | — | 0.00 | 1.7923 | 0.914 | — |
| — | — | 0.00 | 1.8387 | 0.960 | — |
| — | — | 0.00 | 1.9224 | 1.044 | — |
| Pc (No. 7) | monoclinic | — | — | — | 3.69 |
| Pc (No. 7) | monoclinic | — | — | — | 3.90 |
| P-1 (No. 2) | triclinic | — | — | — | 2.25 |
| P-1 (No. 2) | triclinic | — | — | — | 3.37 |
| P-1 (No. 2) | triclinic | — | — | — | 1.76 |
| P-1 (No. 2) | triclinic | — | — | — | 1.15 |
Frequently Asked Questions
Common questions about CsO3, answered from cross-validated data.
What is CsO3?
CsO3 is a semiconducting cesium oxide that exhibits structural complexity and is considered to be a thermodynamically unstable material.
What is the band gap of CsO3?
Is CsO3 a metal, semiconductor, or insulator?
Is CsO3 thermodynamically stable?
What is the crystal structure of CsO3?
What is the density of CsO3?
How many polymorphs of CsO3 are known?
What elements does CsO3 contain?
Where does the data for CsO3 come from?
How It Compares
As a unique oxide within the cesium-oxygen system, CsO3 serves as a distinct point of study for understanding the stoichiometry limits of alkali metal oxides. Unlike more common, thermodynamically stable oxides, this compound occupies a specialized niche where its electronic properties are defined by its complex structural arrangements.
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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