PRhSe
PRhSe is a stable, semiconducting phosphide-selenide used in the study and development of advanced platinum-group alloy catalysts.
About PRhSe
PRhSe is a distinct semiconducting compound within the family of platinum-group alloy catalysts. Its position on the thermodynamic convex hull highlights its inherent stability, making it a robust candidate for specialized catalytic research and materials development.
With multiple reported structures across various databases, this material exhibits significant structural diversity. Its unique electronic character and composition allow it to serve as a functional building block in advanced inorganic synthesis and catalytic applications.
Key Properties
Cross-validated computational properties for PRhSe, aggregated across 4 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 PRhSe. 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 PRhSe, 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. |
|---|---|---|---|---|---|
| — | — | 1.12 | 0.0000 | -0.734 | — |
| P213 (No. 198) | cubic | 1.09 | 0.0000 | -0.643 | — |
| P213 (No. 198) | cubic | 1.08 | 0.0000 | -16.546 | 7.15 |
| P213 (No. 198) | cubic | 1.14 | 0.0087 | -0.634 | — |
| — | — | 0.00 | 0.4385 | -0.295 | — |
| — | — | 0.23 | 0.9633 | 0.230 | — |
| — | — | 0.00 | 1.1664 | 0.433 | — |
| Pc (No. 7) | monoclinic | — | — | — | 7.79 |
| Pc (No. 7) | monoclinic | — | — | — | 5.48 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.20 |
Applications
Where PRhSe is used.
Frequently Asked Questions
Common questions about PRhSe, answered from cross-validated data.
What is PRhSe?
PRhSe is a stable, semiconducting phosphide-selenide used in the study and development of advanced platinum-group alloy catalysts.
What is PRhSe used for?
What is the band gap of PRhSe?
Is PRhSe a metal, semiconductor, or insulator?
Is PRhSe thermodynamically stable?
What is the crystal structure of PRhSe?
How many polymorphs of PRhSe are known?
What elements does PRhSe contain?
Where does the data for PRhSe come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloy catalysts, PRhSe stands out for its semiconducting nature compared to more metallic siblings like LaRh or BaPd. While compounds such as IrSe2 or GeRu are frequently explored for their specific conductive properties, PRhSe provides a stable, non-metallic alternative that broadens the design space for catalytic materials.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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