KTlS2
KTlS2 is a semiconducting ternary sulfide that is considered a promising target for experimental synthesis due to its favorable thermodynamic stability.
About KTlS2
KTlS2 is a ternary sulfide composed of potassium, thallium, and sulfur. As a semiconducting material, it represents an interesting intersection of alkali metal chemistry and heavy-metal chalcogenide physics, offering potential for specialized electronic applications.
Given its near-hull thermodynamic stability, this compound is considered a likely candidate for successful laboratory synthesis. The existence of multiple reported structural configurations across databases highlights its flexibility in solid-state chemistry and its importance for further experimental investigation.
Key Properties
Cross-validated computational properties for KTlS2, 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 KTlS2. 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 KTlS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.31 | 0.0000 | -0.776 | — |
| C2/c (No. 15) | monoclinic | 1.16 | 0.0016 | -3.809 | 4.11 |
| — | — | 1.60 | 0.0239 | -0.752 | — |
| I4/mcm (No. 140) | tetragonal | 1.34 | 0.0300 | -0.707 | — |
| — | — | 0.93 | 0.0740 | -0.702 | — |
| — | — | 0.00 | 0.4354 | -0.341 | — |
| Pm (No. 6) | monoclinic | — | — | — | 4.32 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.55 |
| Pm (No. 6) | monoclinic | — | — | — | 4.42 |
Applications
Where KTlS2 is used.
Frequently Asked Questions
Common questions about KTlS2, answered from cross-validated data.
What is KTlS2?
KTlS2 is a semiconducting ternary sulfide that is considered a promising target for experimental synthesis due to its favorable thermodynamic stability.
What is KTlS2 used for?
What is the band gap of KTlS2?
Is KTlS2 a metal, semiconductor, or insulator?
Is KTlS2 thermodynamically stable?
What is the crystal structure of KTlS2?
What is the density of KTlS2?
How many polymorphs of KTlS2 are known?
What elements does KTlS2 contain?
Where does the data for KTlS2 come from?
How It Compares
As a unique ternary chalcogenide, KTlS2 occupies a distinct position in materials research, serving as a representative example of how alkali and heavy-metal ions can be integrated into a stable semiconducting framework.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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