PRuS
PRuS is a semiconducting ternary compound containing phosphorus, ruthenium, and sulfur that is predicted to be synthesizable.
About PRuS
PRuS is a ternary compound composed of phosphorus, ruthenium, and sulfur. It exhibits semiconducting electronic properties, making it an intriguing subject for research into specialized electronic materials and potential functional devices.
Because it is classified as a near-hull material, PRuS is considered a viable candidate for successful laboratory synthesis. Its structural diversity, evidenced by multiple entries across major materials databases, suggests a complex and rich phase space that warrants further investigation.
Key Properties
Cross-validated computational properties for PRuS, 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 PRuS. 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 PRuS, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.58 | 0.0031 | -0.618 | — |
| P21/c (No. 14) | monoclinic | 0.57 | 0.0119 | -14.822 | 6.04 |
| — | — | 0.00 | 0.4383 | -0.315 | — |
| — | — | 0.00 | 1.0854 | 0.332 | — |
| — | — | 0.00 | 1.2451 | 0.491 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.81 |
| P-1 (No. 2) | triclinic | — | — | — | 5.74 |
| P-1 (No. 2) | triclinic | — | — | — | 5.67 |
| Pmma (No. 51) | orthorhombic | — | — | — | 4.20 |
| Pmma (No. 51) | orthorhombic | — | — | — | 5.24 |
| Pmma (No. 51) | orthorhombic | — | — | — | 5.53 |
Applications
Where PRuS is used.
Frequently Asked Questions
Common questions about PRuS, answered from cross-validated data.
What is PRuS?
PRuS is a semiconducting ternary compound containing phosphorus, ruthenium, and sulfur that is predicted to be synthesizable.
What is PRuS used for?
What is the band gap of PRuS?
Is PRuS a metal, semiconductor, or insulator?
Is PRuS thermodynamically stable?
What is the crystal structure of PRuS?
How many polymorphs of PRuS are known?
What elements does PRuS contain?
Where does the data for PRuS come from?
How It Compares
As a unique ternary phase, PRuS occupies a specialized niche in materials science. Without direct structural analogues in its immediate class, it serves as a standalone example of how phosphorus, ruthenium, and sulfur can combine to form a stable, semiconducting framework.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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