Rb3InBr6
Rb3InBr6 is a metastable semiconducting ternary bromide compound used in materials research.
About Rb3InBr6
Rb3InBr6 is a complex bromide featuring rubidium and indium, characterized by its semiconducting electronic nature. As a metastable phase, it represents a specific structural arrangement that offers unique insights into the coordination chemistry of indium-based halides.
This compound is of interest to researchers studying halide-based materials for optoelectronic applications. Its existence across multiple structural configurations highlights the complex phase space inherent to these ternary bromide systems.
Key Properties
Cross-validated computational properties for Rb3InBr6, 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 Rb3InBr6. 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 Rb3InBr6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.64 | 0.0460 | -1.405 | — |
| — | — | 2.71 | 0.0511 | -1.563 | — |
| Fm-3m (No. 225) | cubic | 2.51 | 0.0577 | -3.238 | 3.35 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.46 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.44 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.35 |
Applications
Where Rb3InBr6 is used.
Frequently Asked Questions
Common questions about Rb3InBr6, answered from cross-validated data.
What is Rb3InBr6?
Rb3InBr6 is a metastable semiconducting ternary bromide compound used in materials research.
What is Rb3InBr6 used for?
What is the band gap of Rb3InBr6?
Is Rb3InBr6 a metal, semiconductor, or insulator?
Is Rb3InBr6 thermodynamically stable?
What is the crystal structure of Rb3InBr6?
How many polymorphs of Rb3InBr6 are known?
What elements does Rb3InBr6 contain?
Where does the data for Rb3InBr6 come from?
How It Compares
As a unique ternary bromide, Rb3InBr6 occupies a specialized niche within halide materials science. While it lacks direct structural siblings in this context, it serves as a critical data point for understanding the stability and electronic behavior of indium-rich halide frameworks compared to more common alkali-metal halide structures.
Data sources & attribution
- 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)
- 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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