TiS3
Titanium trisulfide · Titanium(IV) sulfide
Titanium trisulfide is a stable, semiconducting transition-metal chalcogenide known for its chain-like structure and potential in advanced electronic applications.
About Titanium trisulfide
Titanium trisulfide is a semiconducting member of the transition-metal chalcogenide family. It is characterized by its thermodynamic stability, sitting securely on the convex hull, which makes it a robust candidate for fundamental research and material development. Its structural complexity is highlighted by the extensive number of reported configurations across major databases.
This material is primarily investigated for its electronic properties in low-dimensional systems. As a trichalcogenide, it offers a distinct structural motif compared to the more common dichalcogenide forms, providing a platform for exploring anisotropic charge transport and light-matter interactions in next-generation electronic devices.
Key Properties
Cross-validated computational properties for Titanium trisulfide, 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 TiS3. 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 TiS3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.31 | 0.0000 | -1.096 | — |
| — | — | 0.26 | 0.0000 | -1.178 | — |
| P21/m (No. 11) | monoclinic | 0.23 | 0.0000 | -6.419 | 3.12 |
| — | — | 0.00 | 0.4069 | -0.771 | — |
| — | — | 0.00 | 0.4080 | -0.770 | — |
| — | — | 0.00 | 0.5230 | -0.655 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.5418 | -5.877 | 1.89 |
| — | — | 0.00 | 0.7755 | -0.402 | — |
| — | — | 0.00 | 0.9662 | -0.211 | — |
| — | — | 0.00 | 1.2209 | 0.043 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.77 |
| P1 (No. 1) | triclinic | — | — | — | 3.57 |
Applications
Where Titanium trisulfide is used.
Frequently Asked Questions
Common questions about Titanium trisulfide, answered from cross-validated data.
What is TiS3?
Titanium trisulfide is a stable, semiconducting transition-metal chalcogenide known for its chain-like structure and potential in advanced electronic applications.
What is TiS3 used for?
What is the band gap of TiS3?
Is TiS3 a metal, semiconductor, or insulator?
Is TiS3 thermodynamically stable?
What is the crystal structure of TiS3?
How many polymorphs of TiS3 are known?
What elements does TiS3 contain?
Where does the data for TiS3 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the widely studied dichalcogenides such as MoS2 and MoSe2 which typically exhibit layered hexagonal structures, TiS3 features a unique chain-like crystal arrangement. This structural distinction gives it different symmetry properties and electronic behavior compared to its transition-metal dichalcogenide siblings like ReS2 or Te2W, positioning it as a specialized material for applications requiring specific directional electronic responses.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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