Pr2S3
praseodymium(III) sulfide · praseodymium sesquisulfide
Pr2S3 is a thermodynamically stable semiconducting compound composed of praseodymium and sulfur.
About praseodymium(III) sulfide
Praseodymium(III) sulfide is a stable binary compound that occupies a position on the thermodynamic convex hull, indicating significant structural robustness. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for specialized solid-state research.
The compound is characterized by a high degree of structural diversity, with multiple reported crystal arrangements documented across various databases. This complexity underscores its versatility and potential utility in applications requiring precise control over electronic and optical behavior.
Key Properties
Cross-validated computational properties for praseodymium(III) sulfide, 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 Pr2S3. 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 Pr2S3, 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. |
|---|---|---|---|---|---|
| — | — | 0.97 | 0.0000 | -2.235 | — |
| Pnma (No. 62) | orthorhombic | 0.81 | 0.0000 | -2.240 | — |
| Pnma (No. 62) | orthorhombic | 0.78 | 0.0000 | -18.947 | 5.14 |
| I-42d (No. 122) | tetragonal | 2.15 | 0.0187 | -18.929 | 5.15 |
| — | — | 2.69 | 0.0596 | -2.175 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.42 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.39 |
| P2 (No. 3) | monoclinic | — | — | — | 4.24 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.14 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.31 |
| P-4m2 (No. 115) | tetragonal | — | — | — | 4.05 |
Applications
Where praseodymium(III) sulfide is used.
Frequently Asked Questions
Common questions about praseodymium(III) sulfide, answered from cross-validated data.
What is Pr2S3?
Pr2S3 is a thermodynamically stable semiconducting compound composed of praseodymium and sulfur.
What is Pr2S3 used for?
What is the band gap of Pr2S3?
Is Pr2S3 a metal, semiconductor, or insulator?
Is Pr2S3 thermodynamically stable?
What is the crystal structure of Pr2S3?
How many polymorphs of Pr2S3 are known?
What elements does Pr2S3 contain?
Where does the data for Pr2S3 come from?
How It Compares
As a stable binary sulfide, Pr2S3 serves as a foundational example of rare-earth chalcogenides, demonstrating the characteristic stability and semiconducting nature expected of this material class.
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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