TiTlPS5
TiTlPS5 is a thermodynamically stable, semiconducting quaternary compound composed of titanium, thallium, phosphorus, and sulfur.
About TiTlPS5
TiTlPS5 is a complex quaternary inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a significant subject for structural analysis and materials design.
Its unique elemental combination of titanium, thallium, phosphorus, and sulfur allows it to occupy a distinct space in solid-state chemistry. Researchers study this compound to understand how multi-elemental frameworks influence electronic behavior and structural integrity in specialized semiconductor applications.
Key Properties
Cross-validated computational properties for TiTlPS5, 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 TiTlPS5, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.18 | 0.0000 | -5.578 | 3.40 |
| P-1 (No. 2) | triclinic | 1.17 | 0.0033 | -5.575 | 3.47 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.96 |
Applications
Where TiTlPS5 is used.
Frequently Asked Questions
Common questions about TiTlPS5, answered from cross-validated data.
What is TiTlPS5?
TiTlPS5 is a thermodynamically stable, semiconducting quaternary compound composed of titanium, thallium, phosphorus, and sulfur.
What is TiTlPS5 used for?
What is the band gap of TiTlPS5?
Is TiTlPS5 a metal, semiconductor, or insulator?
Is TiTlPS5 thermodynamically stable?
What is the crystal structure of TiTlPS5?
What is the density of TiTlPS5?
How many polymorphs of TiTlPS5 are known?
What elements does TiTlPS5 contain?
Where does the data for TiTlPS5 come from?
How It Compares
As a distinct quaternary phase, TiTlPS5 represents a specialized structural arrangement within the broader landscape of complex chalcogenides and pnictides, serving as a stable reference point for future synthetic investigations into similar multi-elemental systems.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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