TiS2
TiS2 has a DFT band gap of 0.05–1.64 eV across 207 reported structures in 31 space groups; its lowest-energy polymorph is trigonal (P-3m1 (No. 164)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TiS2, 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.
0.05–1.64 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
207
4 databases, 31 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiS2, 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 |
Reference
Frequently Asked Questions
Common questions about TiS2, answered from cross-validated data.
What is the band gap of TiS2?
TiS2 has a DFT-computed band gap of 0.05–1.64 eV across 207 reported structures.
More questions
Is TiS2 a metal, semiconductor, or insulator?
With a band gap up to 1.64 eV it is a semiconductor.
Is TiS2 thermodynamically stable?
Yes — TiS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TiS2?
The lowest-energy reported polymorph of TiS2 is trigonal symmetry, space group P-3m1 (No. 164).
What is the density of TiS2?
The computed density of the ground-state structure of TiS2 is 3.04 g/cm³.
How many polymorphs of TiS2 are known?
207 structures of TiS2 are reported across 4 databases, spanning 31 distinct space groups.
What elements does TiS2 contain?
TiS2 contains S and Ti (2 elements).
Where does the data for TiS2 come from?
TiS2 data is cross-referenced from materials_project, jarvis.
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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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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