Rb3ClO
Rb3ClO is a thermodynamically stable semiconducting compound containing rubidium, chlorine, and oxygen.
About Rb3ClO
Rb3ClO is a distinct inorganic compound composed of rubidium, chlorine, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that has garnered significant interest within materials science databases due to its structural diversity.
Exhibiting semiconducting electronic characteristics, this material serves as an intriguing subject for fundamental studies into complex ionic solids. Its presence across multiple structural databases highlights its importance in understanding the interplay between alkali metals and chalcogen-halide environments.
Key Properties
Cross-validated computational properties for Rb3ClO, 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 Rb3ClO. 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 Rb3ClO, 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. |
|---|---|---|---|---|---|
| — | — | 1.45 | 0.0000 | -1.502 | — |
| — | — | 0.84 | 0.0147 | -1.487 | — |
| — | — | 0.72 | 0.0400 | -1.462 | — |
| — | — | 0.60 | 0.0424 | -1.460 | — |
| Pm-3m (No. 221) | cubic | 0.49 | 0.0687 | -1.474 | — |
| Pnma (No. 62) | orthorhombic | 1.23 | 0.1064 | -3.419 | 3.45 |
| Pnma (No. 62) | orthorhombic | 0.66 | 0.1216 | -3.404 | 3.12 |
| Pm-3m (No. 221) | cubic | 0.48 | 0.1479 | -3.378 | 3.02 |
| P63/mmc (No. 194) | hexagonal | 0.61 | 0.1481 | -3.377 | 2.99 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.06 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.12 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.27 |
Applications
Where Rb3ClO is used.
Frequently Asked Questions
Common questions about Rb3ClO, answered from cross-validated data.
What is Rb3ClO?
Rb3ClO is a thermodynamically stable semiconducting compound containing rubidium, chlorine, and oxygen.
What is Rb3ClO used for?
What is the band gap of Rb3ClO?
Is Rb3ClO a metal, semiconductor, or insulator?
Is Rb3ClO thermodynamically stable?
What is the crystal structure of Rb3ClO?
What is the density of Rb3ClO?
How many polymorphs of Rb3ClO are known?
What elements does Rb3ClO contain?
Where does the data for Rb3ClO come from?
How It Compares
As a unique compound within its structural category, Rb3ClO serves as a foundational example of how rubidium-based oxyhalides maintain thermodynamic stability. It occupies a specialized niche, providing researchers with a stable platform to investigate the electronic properties of complex multi-anion systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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