TlS
TlS is a metastable semiconducting compound containing thallium and sulfur that is frequently studied for its structural and electronic properties.
About TlS
TlS is a metastable binary compound composed of thallium and sulfur. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for fundamental solid-state physics and materials science investigations.
Due to its unique structural characteristics, this compound has been extensively documented in crystallographic databases. Its metastable nature suggests complex synthesis pathways, positioning it as a specialized material for researchers studying phase stability and electronic behavior in chalcogenide systems.
Key Properties
Cross-validated computational properties for TlS, 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 TlS. 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 TlS, 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. |
|---|---|---|---|---|---|
| P41212 (No. 92) | tetragonal | 0.81 | 0.0281 | -3.729 | 6.50 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0345 | -0.277 | — |
| I4/mcm (No. 140) | tetragonal | 0.67 | 0.0421 | -0.269 | — |
| — | — | 0.73 | 0.0497 | -0.352 | — |
| I4/mcm (No. 140) | tetragonal | 0.67 | 0.0515 | -3.705 | 7.35 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0619 | -3.695 | 7.75 |
| — | — | 0.00 | 0.0790 | -0.323 | — |
| — | — | 0.00 | 0.0794 | -0.323 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1296 | -0.182 | — |
| — | — | 0.00 | 0.1606 | -0.241 | — |
| — | — | 0.00 | 0.1634 | -0.239 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2477 | -0.064 | — |
Applications
Where TlS is used.
Frequently Asked Questions
Common questions about TlS, answered from cross-validated data.
What is TlS?
TlS is a metastable semiconducting compound containing thallium and sulfur that is frequently studied for its structural and electronic properties.
What is TlS used for?
What is the band gap of TlS?
Is TlS a metal, semiconductor, or insulator?
Is TlS thermodynamically stable?
What is the crystal structure of TlS?
How many polymorphs of TlS are known?
What elements does TlS contain?
Where does the data for TlS come from?
How It Compares
As a distinct binary chalcogenide, TlS represents a specific stoichiometry within the thallium-sulfur system. While it does not share its immediate class with other listed compounds here, it serves as a critical reference point for understanding the diverse structural configurations possible in thallium-based semiconductors.
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.
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