KTlS2
This compound is a ternary sulfide containing potassium and thallium. It is primarily studied in the field of solid-state chemistry for its structural properties and potential electronic characteristics.
KSTl
Overview
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.
1.16 eV
Range across DFT structures
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.
0.002 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 4 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.16 | 0.0016 | -3.809 | 4.11 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.32 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.42 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.55 |
| I4/mcm (No. 140) | — | — | — | — | — |
Uses
Applications
Where KTlS2 is used.
Solid-state researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about KTlS2, answered from cross-validated data.
What is KTlS2?
This compound is a ternary sulfide containing potassium and thallium. It is primarily studied in the field of solid-state chemistry for its structural properties and potential electronic characteristics.
More questions
What is KTlS2 used for?
KTlS2 is used in solid-state research and materials science exploration.
What is the band gap of KTlS2?
KTlS2 has a DFT-computed band gap of 1.16 eV across 5 reported structures.
Is KTlS2 a metal, semiconductor, or insulator?
With a band gap up to 1.16 eV it is a semiconductor.
Is KTlS2 thermodynamically stable?
KTlS2 has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of KTlS2?
The lowest-energy reported polymorph of KTlS2 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of KTlS2?
The computed density of the ground-state structure of KTlS2 is 4.11 g/cm³.
How many polymorphs of KTlS2 are known?
5 structures of KTlS2 are reported across 3 databases, spanning 4 distinct space groups.
What elements does KTlS2 contain?
KTlS2 contains K, S, and Tl (3 elements).
Where does the data for KTlS2 come from?
KTlS2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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