PmS2
PmS2 is a thermodynamically stable semiconducting compound composed of promethium and sulfur.
About PmS2
PmS2 is a semiconducting sulfide compound containing the rare-earth element promethium. As a thermodynamically stable member of the sulfide family, it sits on the convex hull, indicating robust structural integrity under standard conditions.
With numerous reported structures, this compound serves as a significant subject for studying the electronic and crystallographic behavior of lanthanide-based chalcogenides. Its semiconducting nature makes it a point of interest for fundamental investigations into rare-earth material science.
Key Properties
Cross-validated computational properties for PmS2, 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 PmS2. 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 PmS2, 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 | 0.43 | 0.0000 | -17.224 | 5.35 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0728 | -17.152 | 5.46 |
| — | — | 0.00 | 0.2295 | -1.605 | — |
| — | — | 0.00 | 0.7561 | -1.078 | — |
| — | — | 0.00 | 1.4459 | -0.388 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 1.5588 | -15.665 | 5.66 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.47 |
| P1 (No. 1) | triclinic | — | — | — | 3.00 |
| Cm (No. 8) | monoclinic | — | — | — | 3.50 |
| Cm (No. 8) | monoclinic | — | — | — | 3.87 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.63 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.55 |
Applications
Where PmS2 is used.
Frequently Asked Questions
Common questions about PmS2, answered from cross-validated data.
What is PmS2?
PmS2 is a thermodynamically stable semiconducting compound composed of promethium and sulfur.
What is PmS2 used for?
What is the band gap of PmS2?
Is PmS2 a metal, semiconductor, or insulator?
Is PmS2 thermodynamically stable?
What is the crystal structure of PmS2?
What is the density of PmS2?
How many polymorphs of PmS2 are known?
What elements does PmS2 contain?
Where does the data for PmS2 come from?
How It Compares
As a unique sulfide of promethium, PmS2 serves as a foundational example of rare-earth chalcogenide behavior, providing critical insights into the structural diversity of lanthanide-sulfur systems.
Data sources & attribution
- 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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