Tl2S5
Tl2S5 is a stable semiconducting compound composed of thallium and sulfur.
About Tl2S5
Tl2S5 is a distinct thallium-sulfur compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within the thallium-sulfur system, offering a stable structural framework for further investigation.
Its existence is supported by a significant body of structural data, reflecting its prominence in materials research. This compound serves as a key subject for understanding the interplay between heavy metal cations and chalcogenide networks in semiconducting materials.
Key Properties
Cross-validated computational properties for Tl2S5, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Tl2S5. 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 Tl2S5, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 1.67 | 0.0000 | -4.131 | 4.97 |
| — | — | 1.63 | 0.0000 | -0.347 | — |
| P212121 (No. 19) | orthorhombic | 1.61 | 0.0000 | -0.206 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.86 |
| P-1 (No. 2) | triclinic | — | — | — | 3.71 |
| P1 (No. 1) | triclinic | — | — | — | 6.00 |
| P1 (No. 1) | triclinic | — | — | — | 7.44 |
| P1 (No. 1) | triclinic | — | — | — | 4.91 |
| P1 (No. 1) | triclinic | — | — | — | 6.15 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.71 |
| P212121 (No. 19) | orthorhombic | — | — | — | 5.20 |
| P-1 (No. 2) | triclinic | — | — | — | 4.75 |
Applications
Where Tl2S5 is used.
Frequently Asked Questions
Common questions about Tl2S5, answered from cross-validated data.
What is Tl2S5?
Tl2S5 is a stable semiconducting compound composed of thallium and sulfur.
What is Tl2S5 used for?
What is the band gap of Tl2S5?
Is Tl2S5 a metal, semiconductor, or insulator?
Is Tl2S5 thermodynamically stable?
What is the crystal structure of Tl2S5?
What is the density of Tl2S5?
How many polymorphs of Tl2S5 are known?
What elements does Tl2S5 contain?
Where does the data for Tl2S5 come from?
How It Compares
As a thermodynamically stable member of the thallium sulfide family, Tl2S5 occupies a unique position in the compositional landscape. While it shares the fundamental chalcogenide chemistry common to its class, its specific stoichiometry and structural stability distinguish it as a focal point for researchers exploring complex metal-sulfide semiconductors.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze Tl2S5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →