RbI3
RbI3 is a thermodynamically stable, semiconducting rubidium triiodide compound known for its extensive structural complexity.
About RbI3
Rubidium triiodide is a thermodynamically stable compound that exists securely on the convex hull of its constituent elements. As a semiconducting material, it represents a significant subject of study within the broader landscape of alkali metal polyiodides, characterized by its complex structural arrangements.
With dozens of reported structures documented across major materials databases, this compound is highly data-rich. Its stability and electronic properties make it a compelling candidate for fundamental research into the behavior of iodine-rich frameworks and their potential for specialized electronic applications.
Key Properties
Cross-validated computational properties for RbI3, 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 RbI3. 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 RbI3, 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. |
|---|---|---|---|---|---|
| — | — | 1.92 | 0.0000 | -0.920 | — |
| Pnma (No. 62) | orthorhombic | 1.87 | 0.0000 | -2.462 | 4.23 |
| Pnma (No. 62) | orthorhombic | 1.66 | 0.0000 | -0.840 | — |
| — | — | 1.87 | 0.0179 | -0.902 | — |
| C2/m (No. 12) | monoclinic | 1.23 | 0.0332 | -0.807 | — |
| — | — | 0.00 | 0.2304 | -0.689 | — |
| — | — | 0.00 | 0.3369 | -0.583 | — |
| — | — | 0.00 | 0.3813 | -0.538 | — |
| — | — | 0.00 | 0.4009 | -0.519 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.73 |
| P1 (No. 1) | triclinic | — | — | — | 4.83 |
| P-1 (No. 2) | triclinic | — | — | — | 4.96 |
Frequently Asked Questions
Common questions about RbI3, answered from cross-validated data.
What is RbI3?
RbI3 is a thermodynamically stable, semiconducting rubidium triiodide compound known for its extensive structural complexity.
What is the band gap of RbI3?
Is RbI3 a metal, semiconductor, or insulator?
Is RbI3 thermodynamically stable?
What is the crystal structure of RbI3?
What is the density of RbI3?
How many polymorphs of RbI3 are known?
What elements does RbI3 contain?
Where does the data for RbI3 come from?
How It Compares
As a distinct member of the alkali polyiodide family, RbI3 serves as a primary reference point for understanding the structural diversity and thermodynamic stability of iodine-rich inorganic solids.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze RbI3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →