TiS
TiS is a thermodynamically stable semiconducting transition-metal dichalcogenide used in materials science research.
About TiS
TiS is a semiconducting transition-metal dichalcogenide that occupies a stable position on the convex hull. Its structural versatility is evidenced by a significant number of reported configurations across major materials databases, highlighting its importance in fundamental solid-state research. As a member of this diverse class of materials, TiS serves as a platform for investigating electronic behavior in low-dimensional systems. Its inherent stability makes it a compelling subject for studies focused on the synthesis and characterization of metal-sulfide frameworks.
Key Properties
Cross-validated computational properties for TiS, 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.
Reported Structures
Lowest-energy structures reported for TiS, 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-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -7.736 | 4.46 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0652 | -7.671 | 4.46 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1394 | -7.596 | 4.35 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2715 | -7.464 | 4.33 |
| Pmmn (No. 59) | orthorhombic | 0.80 | 2.8514 | -4.884 | 0.02 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.77 |
| R-3m (No. 166) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 3.19 |
| P1 (No. 1) | Triclinic | — | — | — | 3.92 |
| P1 (No. 1) | Triclinic | — | — | — | 3.95 |
Applications
Where TiS is used.
Frequently Asked Questions
Common questions about TiS, answered from cross-validated data.
What is TiS?
TiS is a thermodynamically stable semiconducting transition-metal dichalcogenide used in materials science research.
What is TiS used for?
What is the band gap of TiS?
Is TiS a metal, semiconductor, or insulator?
Is TiS thermodynamically stable?
What is the crystal structure of TiS?
What is the density of TiS?
How many polymorphs of TiS are known?
What elements does TiS contain?
Where does the data for TiS come from?
How It Compares
Within the transition-metal dichalcogenides class.
Within the broad family of transition-metal dichalcogenides, TiS stands out for its structural diversity compared to more commonly cited members like MoS2 or MoSe2. While those materials are frequently utilized for their layered electronic properties, the extensive structural data available for TiS underscores its unique position as a stable, yet complex, alternative in the sulfide-based material landscape.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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