RbAuBr3
RbAuBr3 is a thermodynamically stable, semiconducting inorganic compound containing rubidium, gold, and bromine.
About RbAuBr3
RbAuBr3 is a distinct inorganic compound composed of rubidium, gold, and bromine. As a thermodynamically stable material situated on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions.
This compound exhibits semiconducting electronic behavior, making it a subject of interest for researchers investigating tunable electronic properties in halide-based systems. With multiple reported structures across major databases, it is a well-documented material within its chemical family.
Key Properties
Cross-validated computational properties for RbAuBr3, 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 RbAuBr3. 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 RbAuBr3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.73 | 0.0000 | -3.018 | 5.08 |
| C2/m (No. 12) | monoclinic | 0.57 | 0.0000 | -0.889 | — |
| — | — | 0.37 | 0.0000 | -1.045 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0010 | -0.888 | — |
| — | — | 0.00 | 0.0377 | -1.007 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0463 | -2.972 | 5.39 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.95 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.60 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.91 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.61 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.39 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.11 |
Applications
Where RbAuBr3 is used.
Frequently Asked Questions
Common questions about RbAuBr3, answered from cross-validated data.
What is RbAuBr3?
RbAuBr3 is a thermodynamically stable, semiconducting inorganic compound containing rubidium, gold, and bromine.
What is RbAuBr3 used for?
What is the band gap of RbAuBr3?
Is RbAuBr3 a metal, semiconductor, or insulator?
Is RbAuBr3 thermodynamically stable?
What is the crystal structure of RbAuBr3?
What is the density of RbAuBr3?
How many polymorphs of RbAuBr3 are known?
What elements does RbAuBr3 contain?
Where does the data for RbAuBr3 come from?
How It Compares
As a member of the broader class of gold-based halide semiconductors, RbAuBr3 serves as a foundational example of how alkali metal integration influences the electronic and structural landscape of gold-halide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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