TlInS2
TlInS2 is a stable semiconducting material composed of thallium, indium, and sulfur that is frequently studied for its diverse structural configurations.
About TlInS2
TlInS2 is a semiconducting ternary chalcogenide that exists in a thermodynamically stable state on the convex hull. Its structural versatility is evidenced by the numerous reported configurations found across various material databases, highlighting its significance in solid-state chemistry research. As a semiconductor, this material is of interest for its electronic properties, which are governed by its specific atomic arrangement. The stability of the compound makes it a reliable candidate for further investigation into its potential utility in specialized electronic and optical devices.
Key Properties
Cross-validated computational properties for TlInS2, 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 TlInS2. 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 TlInS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.44 | 0.0000 | -0.681 | — |
| P63/mmc (No. 194) | hexagonal | 0.47 | 0.0000 | -4.129 | 6.58 |
| P63/mmc (No. 194) | hexagonal | 0.45 | 0.0000 | -0.608 | — |
| R-3m (No. 166) | trigonal | 0.73 | 0.0004 | -0.607 | — |
| R-3m (No. 166) | trigonal | 0.69 | 0.0023 | -4.126 | 6.55 |
| C2/c (No. 15) | monoclinic | 1.30 | 0.0057 | -4.123 | 5.59 |
| — | — | 0.48 | 0.0125 | -0.669 | — |
| — | — | 0.82 | 0.0133 | -0.668 | — |
| I4/mcm (No. 140) | tetragonal | 0.95 | 0.0155 | -4.113 | 6.09 |
| — | — | 1.11 | 0.0202 | -0.661 | — |
| I4/mcm (No. 140) | tetragonal | 1.12 | 0.0212 | -0.586 | — |
| I4/mcm (No. 140) | tetragonal | 1.12 | 0.0212 | -0.586 | — |
Applications
Where TlInS2 is used.
Frequently Asked Questions
Common questions about TlInS2, answered from cross-validated data.
What is TlInS2?
TlInS2 is a stable semiconducting material composed of thallium, indium, and sulfur that is frequently studied for its diverse structural configurations.
What is TlInS2 used for?
What is the band gap of TlInS2?
Is TlInS2 a metal, semiconductor, or insulator?
Is TlInS2 thermodynamically stable?
What is the crystal structure of TlInS2?
What is the density of TlInS2?
How many polymorphs of TlInS2 are known?
What elements does TlInS2 contain?
Where does the data for TlInS2 come from?
How It Compares
As a distinct ternary chalcogenide, TlInS2 serves as a foundational example of this material class, offering a stable framework for understanding how thallium and indium interact within a sulfur-based lattice to produce semiconducting behavior.
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.
Analyze TlInS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →