RhI3
RhI3 is a thermodynamically stable semiconducting rhodium halide used in specialized catalytic research and material science applications.
About RhI3
Rhodium triiodide is a semiconducting compound within the platinum-group metal halide family. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement that is highly significant for researchers investigating metal-halide coordination chemistry and electronic properties. Its structural versatility is highlighted by its presence across multiple experimental databases, reflecting its importance in fundamental solid-state studies. The material serves as a key precursor and structural archetype in the development of specialized catalytic systems where rhodium-based centers are essential for reactivity. Its semiconducting nature allows for unique electronic interactions that distinguish it from metallic platinum-group alloys, making it a subject of interest for advanced material synthesis and chemical vapor transport applications.
Key Properties
Cross-validated computational properties for RhI3, 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 RhI3. 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 RhI3, 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. |
|---|---|---|---|---|---|
| — | — | 1.02 | 0.0000 | -0.413 | — |
| C2/m (No. 12) | monoclinic | 1.01 | 0.0000 | -3.551 | 5.79 |
| C2/m (No. 12) | monoclinic | 0.91 | 0.0000 | -0.290 | — |
| — | — | 0.97 | 0.0065 | -0.407 | — |
| — | — | 0.94 | 0.0429 | -0.370 | — |
| — | — | 0.00 | 0.4478 | 0.035 | — |
| — | — | 0.00 | 0.4768 | 0.064 | — |
| — | — | 0.00 | 1.0182 | 0.605 | — |
| — | — | 0.00 | 1.1542 | 0.741 | — |
| — | — | 0.00 | 1.3344 | 0.921 | — |
| P21 (No. 4) | monoclinic | — | — | — | 5.26 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.62 |
Applications
Where RhI3 is used.
Frequently Asked Questions
Common questions about RhI3, answered from cross-validated data.
What is RhI3?
RhI3 is a thermodynamically stable semiconducting rhodium halide used in specialized catalytic research and material science applications.
What is RhI3 used for?
What is the band gap of RhI3?
Is RhI3 a metal, semiconductor, or insulator?
Is RhI3 thermodynamically stable?
What is the crystal structure of RhI3?
What is the density of RhI3?
How many polymorphs of RhI3 are known?
What elements does RhI3 contain?
Where does the data for RhI3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike the metallic platinum-group alloys such as LaRh or BaPd, RhI3 functions as a semiconducting halide, placing it in a distinct electronic category from these intermetallic counterparts. While compounds like GeRu or Ga2Ru often prioritize structural stability through metallic bonding networks, RhI3 utilizes its halogen-metal coordination to define its semiconducting behavior, offering a different pathway for catalytic activity compared to the more traditional platinum-group alloy members.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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 RhI3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →