K2S5
K2S5 is a stable, semiconducting potassium polysulfide compound characterized by its structural diversity.
About K2S5
K2S5 is a semiconducting polysulfide compound that occupies a thermodynamically stable position on the convex hull. Its structural versatility is highlighted by a significant number of reported configurations across multiple databases, reflecting its complex bonding nature within the potassium-sulfur system.
As a stable inorganic polysulfide, this material is of particular interest in the study of electrochemical systems and solid-state chemistry. Its electronic character makes it a subject of investigation for researchers looking to understand charge transport in sulfur-rich environments.
Key Properties
Cross-validated computational properties for K2S5, 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 K2S5. 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 K2S5, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 1.93 | 0.0000 | -8.159 | 2.11 |
| P212121 (No. 19) | orthorhombic | 1.64 | 0.0000 | -0.705 | — |
| — | — | 1.83 | 0.0021 | -0.791 | — |
| P212121 (No. 19) | orthorhombic | 1.17 | 0.0606 | -8.098 | 1.83 |
| P-1 (No. 2) | triclinic | — | — | — | 1.35 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.94 |
| P-1 (No. 2) | triclinic | — | — | — | 1.84 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.86 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.99 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.83 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.18 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.97 |
Applications
Where K2S5 is used.
Frequently Asked Questions
Common questions about K2S5, answered from cross-validated data.
What is K2S5?
K2S5 is a stable, semiconducting potassium polysulfide compound characterized by its structural diversity.
What is K2S5 used for?
What is the band gap of K2S5?
Is K2S5 a metal, semiconductor, or insulator?
Is K2S5 thermodynamically stable?
What is the crystal structure of K2S5?
What is the density of K2S5?
How many polymorphs of K2S5 are known?
What elements does K2S5 contain?
Where does the data for K2S5 come from?
How It Compares
As a stable polysulfide, K2S5 represents a key phase in the potassium-sulfur chemical space, serving as a fundamental reference point for understanding the structural evolution of alkali metal sulfides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
- 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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