Rb3InCl6
Rb3InCl6 is a thermodynamically stable, wide-band-gap insulating inorganic halide compound.
About Rb3InCl6
Rb3InCl6 is a complex halide compound characterized by its status as a thermodynamically stable phase on the convex hull. As a wide-band-gap insulator, it exhibits electronic properties that make it a subject of interest for researchers investigating stable inorganic frameworks.
The structural diversity of this compound is highlighted by multiple reported configurations across various databases. Its stability and insulating nature suggest potential utility in specialized applications where robust, non-conductive halide materials are required.
Key Properties
Cross-validated computational properties for Rb3InCl6, 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 Rb3InCl6. 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 Rb3InCl6, 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 | 3.70 | 0.0000 | -3.657 | 2.81 |
| Fm-3m (No. 225) | cubic | 3.64 | 0.0000 | -1.699 | — |
| — | — | 3.83 | 0.0228 | -1.840 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 3.24 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.69 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.78 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.77 |
Applications
Where Rb3InCl6 is used.
Frequently Asked Questions
Common questions about Rb3InCl6, answered from cross-validated data.
What is Rb3InCl6?
Rb3InCl6 is a thermodynamically stable, wide-band-gap insulating inorganic halide compound.
What is Rb3InCl6 used for?
What is the band gap of Rb3InCl6?
Is Rb3InCl6 a metal, semiconductor, or insulator?
Is Rb3InCl6 thermodynamically stable?
What is the crystal structure of Rb3InCl6?
What is the density of Rb3InCl6?
How many polymorphs of Rb3InCl6 are known?
What elements does Rb3InCl6 contain?
Where does the data for Rb3InCl6 come from?
How It Compares
As a unique inorganic halide, Rb3InCl6 occupies a distinct position in materials science research. While it shares the general halide framework common to many ionic solids, its specific stoichiometry and thermodynamic stability distinguish it as a discrete, well-defined compound within the broader landscape of indium-based materials.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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