S2Ti
Titanium disulfide · TiS2
Titanium disulfide is a stable, layered semiconducting material widely used as a model system for intercalation and energy storage research.
About Titanium disulfide
Titanium disulfide is a transition-metal dichalcogenide that occupies a stable position on the thermodynamic convex hull. As a semiconducting material, it has garnered significant attention for its layered structure and ability to facilitate ion intercalation, making it a foundational subject in solid-state chemistry and materials science.
Its importance is underscored by extensive structural characterization, with numerous reported configurations across major databases. This structural diversity allows researchers to tune its properties for specific applications in high-performance electronic and energy-related devices.
Key Properties
Cross-validated computational properties for Titanium disulfide, aggregated across 4 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 S2Ti. 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 S2Ti, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0000 | -6.998 | 3.04 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0019 | -6.996 | 2.15 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0023 | -6.995 | 2.73 |
| C2/m (No. 12) | monoclinic | 0.05 | 0.0035 | -6.994 | 1.63 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0045 | -6.993 | 2.10 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0202 | -6.977 | 3.15 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.1180 | -6.880 | 3.27 |
| P63/mmc (No. 194) | hexagonal | 0.21 | 0.1417 | -6.856 | 2.96 |
| R3m (No. 160) | trigonal | 0.78 | 0.1682 | -6.829 | 2.85 |
| I-42d (No. 122) | tetragonal | 1.64 | 0.2273 | -6.770 | 2.18 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2835 | -6.714 | 3.91 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.3210 | -6.677 | 3.43 |
Applications
Where Titanium disulfide is used.
Frequently Asked Questions
Common questions about Titanium disulfide, answered from cross-validated data.
What is S2Ti?
Titanium disulfide is a stable, layered semiconducting material widely used as a model system for intercalation and energy storage research.
What is S2Ti used for?
What is the band gap of S2Ti?
Is S2Ti a metal, semiconductor, or insulator?
Is S2Ti thermodynamically stable?
What is the crystal structure of S2Ti?
What is the density of S2Ti?
How many polymorphs of S2Ti are known?
What elements does S2Ti contain?
Where does the data for S2Ti come from?
How It Compares
Within the transition-metal dichalcogenides class.
Within the family of transition-metal dichalcogenides, titanium disulfide serves as a classic prototype for intercalation chemistry, contrasting with the more widely recognized molybdenum-based counterparts like MoS2. While MoS2 is frequently utilized for its distinct optical properties in thin-film electronics, TiS2 is primarily distinguished by its role as a robust host material for electrochemical applications, offering a different electronic landscape compared to heavier group-six dichalcogenides like Te2W.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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