Pm2S3
Promethium sulfide is a thermodynamically stable semiconducting material formed from promethium and sulfur.
About Pm2S3
Promethium sulfide is a semiconducting compound composed of the rare earth element promethium and sulfur. As a thermodynamically stable member of the sulfide family, it occupies a position on the convex hull, indicating a robust structural state under standard conditions.
The material is characterized by its distinct electronic behavior, which makes it a subject of interest in specialized materials science research. With multiple reported structures across various databases, it serves as an important reference point for understanding the bonding and lattice configurations of radioactive rare earth chalcogenides.
Key Properties
Cross-validated computational properties for Pm2S3, 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 Pm2S3. 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 Pm2S3, 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. |
|---|---|---|---|---|---|
| — | — | 2.55 | 0.0000 | -2.201 | — |
| R-3c (No. 167) | trigonal | 2.43 | 0.0000 | -2.174 | — |
| R-3c (No. 167) | trigonal | 2.42 | 0.0000 | -18.970 | 4.65 |
| R-3c (No. 167) | trigonal | 2.47 | 0.0069 | -2.167 | — |
| R-3c (No. 167) | trigonal | — | — | — | 4.74 |
| R-3c (No. 167) | trigonal | — | — | — | 4.62 |
| R-3c (No. 167) | trigonal | — | — | — | 4.70 |
Applications
Where Pm2S3 is used.
Frequently Asked Questions
Common questions about Pm2S3, answered from cross-validated data.
What is Pm2S3?
Promethium sulfide is a thermodynamically stable semiconducting material formed from promethium and sulfur.
What is Pm2S3 used for?
What is the band gap of Pm2S3?
Is Pm2S3 a metal, semiconductor, or insulator?
Is Pm2S3 thermodynamically stable?
What is the crystal structure of Pm2S3?
How many polymorphs of Pm2S3 are known?
What elements does Pm2S3 contain?
Where does the data for Pm2S3 come from?
How It Compares
As a rare earth sulfide, this compound represents a unique niche within the broader class of metal chalcogenides, serving as a critical example of how the specific electronic configuration of promethium influences the stability and semiconducting nature of the resulting crystal lattice.
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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