RhSe
RhSe is a metallic rhodium-selenium alloy catalyst that is frequently studied for its structural complexity and potential applications in chemical catalysis.
About RhSe
RhSe is a metallic compound belonging to the class of platinum-group alloy catalysts. Its electronic structure indicates a lack of a band gap, characteristic of its metallic nature, which is a critical feature for materials intended for charge transfer or catalytic surface reactions. Despite its status as a metallic conductor, the compound is identified as being above the thermodynamic hull, suggesting it is a metastable phase that requires specific synthesis conditions to stabilize. The significant number of reported structures across multiple databases highlights its importance as a subject of ongoing structural and catalytic investigation. Its utility is primarily focused on its potential as a catalyst, where the synergy between rhodium and selenium can be leveraged for specific chemical transformations. The compound serves as a model for understanding how transition metal-chalcogenide interactions influence the performance of platinum-group alloys in demanding environments.
Key Properties
Cross-validated computational properties for RhSe, aggregated across 5 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 RhSe. 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 RhSe, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.1073 | -0.242 | — |
| — | — | 0.00 | 0.1125 | -0.237 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1129 | -19.538 | 8.66 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1205 | -0.213 | — |
| — | — | 0.00 | 0.2326 | -0.117 | — |
| — | — | 0.00 | 0.3252 | -0.024 | — |
| — | — | 0.00 | 0.3337 | -0.016 | — |
| — | — | 0.00 | 0.3640 | 0.014 | — |
| — | — | 0.00 | 0.3677 | 0.018 | — |
| — | — | 0.00 | 0.3684 | 0.019 | — |
| — | — | 0.00 | 0.4752 | 0.126 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.98 |
Applications
Where RhSe is used.
Frequently Asked Questions
Common questions about RhSe, answered from cross-validated data.
What is RhSe?
RhSe is a metallic rhodium-selenium alloy catalyst that is frequently studied for its structural complexity and potential applications in chemical catalysis.
What is RhSe used for?
What is the band gap of RhSe?
Is RhSe a metal, semiconductor, or insulator?
Is RhSe thermodynamically stable?
What is the crystal structure of RhSe?
What is the density of RhSe?
How many polymorphs of RhSe are known?
What elements does RhSe contain?
Where does the data for RhSe come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloy catalysts, RhSe occupies a distinct position compared to more stable or common phases like LaRh or IrSe2. While some siblings in this class exhibit higher thermodynamic stability, RhSe is notable for its high structural diversity, with numerous reported configurations that distinguish it from simpler binary intermetallics like BaPd or Ga2Ru.
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.
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