Rb6Cl4O
Rb6Cl4O is a thermodynamically stable, semiconducting compound containing rubidium, chlorine, and oxygen.
About Rb6Cl4O
Rb6Cl4O is a complex inorganic compound composed of rubidium, chlorine, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that is well-supported by structural data across multiple databases.
This material exhibits semiconducting electronic character, positioning it as an interesting candidate for studies involving charge transport and electronic modulation. Its distinct stoichiometry suggests unique bonding environments that differentiate it from simpler binary halides or oxides.
Key Properties
Cross-validated computational properties for Rb6Cl4O, 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 Rb6Cl4O. 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 Rb6Cl4O, 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. |
|---|---|---|---|---|---|
| — | — | 4.82 | 0.0008 | -1.848 | — |
| R-3c (No. 167) | trigonal | 1.76 | 0.0078 | -1.834 | — |
| R-3c (No. 167) | trigonal | 1.66 | 0.2137 | -3.385 | 3.04 |
| R-3c (No. 167) | trigonal | — | — | — | 2.95 |
| R-3c (No. 167) | trigonal | — | — | — | 2.88 |
| R-3c (No. 167) | trigonal | — | — | — | 3.01 |
Applications
Where Rb6Cl4O is used.
Frequently Asked Questions
Common questions about Rb6Cl4O, answered from cross-validated data.
What is Rb6Cl4O?
Rb6Cl4O is a thermodynamically stable, semiconducting compound containing rubidium, chlorine, and oxygen.
What is Rb6Cl4O used for?
What is the band gap of Rb6Cl4O?
Is Rb6Cl4O a metal, semiconductor, or insulator?
Is Rb6Cl4O thermodynamically stable?
What is the crystal structure of Rb6Cl4O?
How many polymorphs of Rb6Cl4O are known?
What elements does Rb6Cl4O contain?
Where does the data for Rb6Cl4O come from?
How It Compares
As a unique ternary compound, Rb6Cl4O occupies a distinct niche in materials science, serving as a representative example of complex alkali-metal-based subhalides. Unlike simpler binary salts, its structural complexity allows for specialized electronic properties that are not found in more common, highly ionic materials.
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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