RhSe2
RhSe2 is a stable, metallic rhodium-selenium compound used primarily in catalytic research and materials science applications.
About RhSe2
RhSe2 is a metallic compound belonging to the platinum-group alloy catalyst class. Its status as a thermodynamically stable phase on the convex hull underscores its structural integrity, making it a reliable candidate for demanding catalytic environments where phase stability is essential. The material exhibits a metallic electronic character, which facilitates efficient charge transfer during surface reactions. With a significant number of reported structures across major databases, it remains a well-documented subject of research in materials science. Its combination of noble metal characteristics and chalcogenide-like bonding makes it an intriguing focus for developing next-generation catalysts.
Key Properties
Cross-validated computational properties for RhSe2, 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 RhSe2. 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 RhSe2, 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 | 0.0000 | -0.442 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -18.103 | 7.34 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.445 | — |
| — | — | 0.00 | 0.0332 | -0.409 | — |
| — | — | 0.00 | 0.0335 | -0.408 | — |
| — | — | 0.00 | 0.0343 | -0.408 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0430 | -0.402 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0511 | -0.394 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0611 | -18.042 | 7.82 |
| — | — | 0.00 | 0.0682 | -0.374 | — |
| — | — | 0.00 | 0.2543 | -0.188 | — |
| — | — | 0.00 | 0.2604 | -0.181 | — |
Applications
Where RhSe2 is used.
Frequently Asked Questions
Common questions about RhSe2, answered from cross-validated data.
What is RhSe2?
RhSe2 is a stable, metallic rhodium-selenium compound used primarily in catalytic research and materials science applications.
What is RhSe2 used for?
What is the band gap of RhSe2?
Is RhSe2 a metal, semiconductor, or insulator?
Is RhSe2 thermodynamically stable?
What is the crystal structure of RhSe2?
How many polymorphs of RhSe2 are known?
What elements does RhSe2 contain?
Where does the data for RhSe2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloy catalysts, RhSe2 occupies a distinct position compared to siblings like IrSe2. While both share the chalcogenide-based structural motif, RhSe2 is distinguished by its specific rhodium-selenium coordination, which influences its catalytic activity and electronic properties differently than the iridium-based counterpart or other intermetallic members like LaRh or GeRu.
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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