Ti3S4
Ti3S4 is a semiconducting transition-metal sulfide known for its structural complexity and diverse phase configurations.
About Ti3S4
Ti3S4 is a semiconducting member of the transition-metal dichalcogenide family, characterized by its complex structural arrangements. As a material with multiple reported configurations across various databases, it represents a significant subject of study for understanding phase diversity in metal-rich chalcogenides. Although it is identified as being above the thermodynamic hull, its structural variety suggests a rich landscape for potential research into metastable phases and their electronic properties. This compound serves as an intriguing case study for how stoichiometry influences the fundamental behavior of transition-metal sulfides.
Key Properties
Cross-validated computational properties for Ti3S4, 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.
Reported Structures
Lowest-energy structures reported for Ti3S4, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 0.00 | 0.1029 | -7.355 | 3.72 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2221 | -7.236 | 3.72 |
| P3m1 (No. 156) | trigonal | 0.27 | 2.5577 | -4.900 | 0.51 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.14 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.75 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.78 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.01 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.80 |
| R3m (No. 160) | Trigonal | — | — | — | 4.88 |
| P1 (No. 1) | Triclinic | — | — | — | 4.00 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.78 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.20 |
Applications
Where Ti3S4 is used.
Frequently Asked Questions
Common questions about Ti3S4, answered from cross-validated data.
What is Ti3S4?
Ti3S4 is a semiconducting transition-metal sulfide known for its structural complexity and diverse phase configurations.
What is Ti3S4 used for?
What is the band gap of Ti3S4?
Is Ti3S4 a metal, semiconductor, or insulator?
Is Ti3S4 thermodynamically stable?
What is the crystal structure of Ti3S4?
What is the density of Ti3S4?
How many polymorphs of Ti3S4 are known?
What elements does Ti3S4 contain?
Where does the data for Ti3S4 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the highly stable and widely utilized MoS2 or MoSe2, which are archetypal two-dimensional semiconductors, Ti3S4 occupies a more complex and less stable position within the transition-metal dichalcogenide class. While siblings like S2Ti represent more conventional stoichiometric ratios, Ti3S4 highlights the structural flexibility of the titanium-sulfur system, even if it lacks the robust thermodynamic profile of the molybdenum-based members.
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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