KS3
KS3 is a thermodynamically stable semiconducting potassium sulfide known for its diverse structural configurations.
About KS3
KS3 is a potassium-sulfur compound that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within the potassium-sulfur binary system.
The material is characterized by significant structural complexity, evidenced by a high number of reported structures in crystallographic databases. This structural variety makes it a subject of interest for fundamental studies in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for KS3, 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 KS3. 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 KS3, 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 | 2.02 | 0.0000 | -8.149 | 1.99 |
| — | — | 1.82 | 0.0000 | -0.739 | — |
| — | — | 0.00 | 0.6398 | -0.099 | — |
| — | — | 0.00 | 0.9099 | 0.171 | — |
| — | — | 0.00 | 0.9599 | 0.221 | — |
| — | — | 0.00 | 1.0828 | 0.344 | — |
| P-1 (No. 2) | triclinic | — | — | — | 1.17 |
| P1 (No. 1) | triclinic | — | — | — | 1.85 |
| P1 (No. 1) | triclinic | — | — | — | 2.00 |
| P1 (No. 1) | triclinic | — | — | — | 2.97 |
| P1 (No. 1) | triclinic | — | — | — | 2.37 |
| P1 (No. 1) | triclinic | — | — | — | 1.36 |
Applications
Where KS3 is used.
Frequently Asked Questions
Common questions about KS3, answered from cross-validated data.
What is KS3?
KS3 is a thermodynamically stable semiconducting potassium sulfide known for its diverse structural configurations.
What is KS3 used for?
What is the band gap of KS3?
Is KS3 a metal, semiconductor, or insulator?
Is KS3 thermodynamically stable?
What is the crystal structure of KS3?
What is the density of KS3?
How many polymorphs of KS3 are known?
What elements does KS3 contain?
Where does the data for KS3 come from?
How It Compares
As a unique binary sulfide, KS3 serves as a foundational reference point for understanding the phase behavior and electronic properties of potassium-based chalcogenides.
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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