Rb3BrO
Rb3BrO is a semiconducting rubidium-based compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About Rb3BrO
Rb3BrO is a complex inorganic compound composed of rubidium, bromine, and oxygen. As a semiconducting material, it occupies a unique position in solid-state chemistry, offering distinct electronic properties that distinguish it from simple binary salts.
Its status as a near-hull phase suggests that it is a viable candidate for experimental synthesis. The existence of multiple reported structural configurations indicates a rich potential for polymorphism, making it a subject of interest for researchers investigating stable, complex ionic frameworks.
Key Properties
Cross-validated computational properties for Rb3BrO, 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 Rb3BrO. 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 Rb3BrO, 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. |
|---|---|---|---|---|---|
| — | — | 1.20 | 0.0000 | -1.431 | — |
| — | — | 0.60 | 0.0144 | -1.416 | — |
| — | — | 0.48 | 0.0193 | -1.411 | — |
| Pm-3m (No. 221) | cubic | 0.46 | 0.0251 | -1.436 | — |
| Pm-3m (No. 221) | cubic | 0.39 | 0.0977 | -3.299 | 3.56 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.47 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.55 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.37 |
Applications
Where Rb3BrO is used.
Frequently Asked Questions
Common questions about Rb3BrO, answered from cross-validated data.
What is Rb3BrO?
Rb3BrO is a semiconducting rubidium-based compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is Rb3BrO used for?
What is the band gap of Rb3BrO?
Is Rb3BrO a metal, semiconductor, or insulator?
Is Rb3BrO thermodynamically stable?
What is the crystal structure of Rb3BrO?
How many polymorphs of Rb3BrO are known?
What elements does Rb3BrO contain?
Where does the data for Rb3BrO come from?
How It Compares
As a specialized compound, Rb3BrO represents a unique structural arrangement within the broader landscape of rubidium-based halides and oxides. Without direct structural siblings, it stands as a standalone case study in how the integration of oxygen and bromine into a rubidium lattice can yield 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)
- 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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