PIrS
PIrS is a thermodynamically stable semiconducting ternary compound consisting of phosphorus, iridium, and sulfur.
About PIrS
PIrS is a complex ternary compound composed of phosphorus, iridium, and sulfur. It exhibits semiconducting electronic properties and maintains thermodynamic stability, placing it on the convex hull of its constituent elements. This stability suggests a robust atomic arrangement that is favorable under standard conditions.
The material is characterized by its structural versatility, as evidenced by multiple reported configurations across various materials databases. Its unique combination of a transition metal with pnictogen and chalcogen elements positions it as a subject of interest for fundamental studies in solid-state chemistry and electronic materials design.
Key Properties
Cross-validated computational properties for PIrS, 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 PIrS. 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 PIrS, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 1.95 | 0.0000 | -0.767 | — |
| P213 (No. 198) | cubic | 1.86 | 0.0000 | -23.991 | 9.30 |
| — | — | 1.80 | 0.0000 | -0.920 | — |
| — | — | 1.86 | 0.0122 | -0.907 | — |
| — | — | 0.00 | 0.6071 | -0.313 | — |
| — | — | 0.24 | 1.3631 | 0.443 | — |
| — | — | 0.00 | 1.5582 | 0.639 | — |
| P-1 (No. 2) | triclinic | — | — | — | 8.36 |
| P2/m (No. 10) | monoclinic | — | — | — | 7.66 |
| P2/m (No. 10) | monoclinic | — | — | — | 6.09 |
Frequently Asked Questions
Common questions about PIrS, answered from cross-validated data.
What is PIrS?
PIrS is a thermodynamically stable semiconducting ternary compound consisting of phosphorus, iridium, and sulfur.
What is the band gap of PIrS?
Is PIrS a metal, semiconductor, or insulator?
Is PIrS thermodynamically stable?
What is the crystal structure of PIrS?
How many polymorphs of PIrS are known?
What elements does PIrS contain?
Where does the data for PIrS come from?
How It Compares
As a unique ternary phase, PIrS represents a distinct structural arrangement within the landscape of iridium-based pnictide-chalcogenides. Without direct structural siblings in its immediate class, it serves as a primary example of how iridium can stabilize complex anionic frameworks, offering a baseline for exploring the electronic tuning potential of iridium-phosphorus-sulfur systems.
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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