PrS2
PrS2 is a stable semiconducting compound formed from praseodymium and sulfur that exhibits diverse structural arrangements.
About PrS2
PrS2 is a stable binary sulfide compound composed of praseodymium and sulfur. As a semiconducting material that resides on the thermodynamic convex hull, it represents a robust phase within the rare-earth chalcogenide family.
Its structural versatility is highlighted by a significant number of reported configurations across major materials databases. This diversity in atomic arrangement makes it a subject of interest for researchers investigating the electronic and magnetic properties of lanthanide-based semiconductors.
Key Properties
Cross-validated computational properties for PrS2, 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 PrS2. 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 PrS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.64 | 0.0000 | -1.936 | — |
| P21/c (No. 14) | monoclinic | 0.51 | 0.0000 | -1.926 | — |
| P21/c (No. 14) | monoclinic | 0.35 | 0.0000 | -17.168 | 5.01 |
| Pnma (No. 62) | orthorhombic | 0.32 | 0.0000 | -17.168 | 5.02 |
| — | — | 0.47 | 0.0009 | -1.935 | — |
| — | — | 0.00 | 0.3164 | -1.619 | — |
| — | — | 0.80 | 0.3853 | -1.551 | — |
| — | — | 0.00 | 0.3969 | -1.539 | — |
| — | — | 0.00 | 0.4058 | -1.530 | — |
| — | — | 0.00 | 0.4058 | -1.530 | — |
| — | — | 0.00 | 0.4730 | -1.463 | — |
| — | — | 0.00 | 0.4812 | -1.455 | — |
Applications
Where PrS2 is used.
Frequently Asked Questions
Common questions about PrS2, answered from cross-validated data.
What is PrS2?
PrS2 is a stable semiconducting compound formed from praseodymium and sulfur that exhibits diverse structural arrangements.
What is PrS2 used for?
What is the band gap of PrS2?
Is PrS2 a metal, semiconductor, or insulator?
Is PrS2 thermodynamically stable?
What is the crystal structure of PrS2?
How many polymorphs of PrS2 are known?
What elements does PrS2 contain?
Where does the data for PrS2 come from?
How It Compares
As a standalone representative of its class in this context, PrS2 serves as a foundational example of stable rare-earth binary sulfides. Its position on the convex hull suggests a high degree of structural reliability, providing a benchmark for studying the electronic behavior of praseodymium-sulfur systems.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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