KLaS2
KLaS2 is a stable, semiconducting ternary sulfide compound composed of potassium, lanthanum, and sulfur.
About KLaS2
KLaS2 is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of potassium, lanthanum, and sulfur atoms.
This material is of significant interest in solid-state chemistry due to its well-defined crystalline nature. Its stability and electronic profile make it a subject of ongoing investigation for researchers looking to expand the library of functional sulfide materials.
Key Properties
Cross-validated computational properties for KLaS2, 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 KLaS2. 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 KLaS2, 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. |
|---|---|---|---|---|---|
| — | — | 2.86 | 0.0000 | -2.064 | — |
| R-3m (No. 166) | trigonal | 2.70 | 0.0000 | -15.148 | 3.45 |
| R-3m (No. 166) | trigonal | 2.54 | 0.0000 | -2.090 | — |
| R-3m (No. 166) | trigonal | — | — | — | 3.49 |
Applications
Where KLaS2 is used.
Frequently Asked Questions
Common questions about KLaS2, answered from cross-validated data.
What is KLaS2?
KLaS2 is a stable, semiconducting ternary sulfide compound composed of potassium, lanthanum, and sulfur.
What is KLaS2 used for?
What is the band gap of KLaS2?
Is KLaS2 a metal, semiconductor, or insulator?
Is KLaS2 thermodynamically stable?
What is the crystal structure of KLaS2?
What is the density of KLaS2?
How many polymorphs of KLaS2 are known?
What elements does KLaS2 contain?
Where does the data for KLaS2 come from?
How It Compares
As an unclassified ternary sulfide, KLaS2 serves as a distinct example of stable chalcogenide chemistry. It occupies a unique position in materials research, providing a baseline for understanding how alkali and rare-earth elements combine with sulfur to form stable, semiconducting frameworks.
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)
- 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)
- 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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