Tl2Te3
Tl2Te3 is a stable semiconducting material composed of thallium and tellurium elements.
About Tl2Te3
Tl2Te3 is a thermodynamically stable binary compound composed of thallium and tellurium. As a member of the chalcogenide family, it exhibits semiconducting electronic characteristics that make it a subject of interest in solid-state physics research.
Its position on the convex hull confirms its inherent stability, which supports diverse structural configurations. The compound is frequently studied for its potential in electronic and thermoelectric applications where precise control over semiconducting behavior is required.
Key Properties
Cross-validated computational properties for Tl2Te3, 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 Tl2Te3. 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 Tl2Te3, 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/c (No. 15) | monoclinic | 0.64 | 0.0000 | -3.279 | 7.56 |
| — | — | 0.60 | 0.0000 | -0.190 | — |
| C2/c (No. 15) | monoclinic | 0.59 | 0.0149 | -0.195 | — |
| Cc (No. 9) | monoclinic | 0.62 | 0.0327 | -3.246 | 7.22 |
| — | — | 0.00 | 0.1065 | -0.084 | — |
| Cc (No. 9) | monoclinic | — | — | — | 7.12 |
| Cc (No. 9) | monoclinic | — | — | — | 7.19 |
| Cc (No. 9) | monoclinic | — | — | — | 7.22 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.60 |
| Cc (No. 9) | monoclinic | — | — | — | 7.99 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.60 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.49 |
Applications
Where Tl2Te3 is used.
Frequently Asked Questions
Common questions about Tl2Te3, answered from cross-validated data.
What is Tl2Te3?
Tl2Te3 is a stable semiconducting material composed of thallium and tellurium elements.
What is Tl2Te3 used for?
What is the band gap of Tl2Te3?
Is Tl2Te3 a metal, semiconductor, or insulator?
Is Tl2Te3 thermodynamically stable?
What is the crystal structure of Tl2Te3?
What is the density of Tl2Te3?
How many polymorphs of Tl2Te3 are known?
What elements does Tl2Te3 contain?
Where does the data for Tl2Te3 come from?
How It Compares
As a stable binary chalcogenide, Tl2Te3 serves as a foundational example of how heavy metal-tellurium systems can maintain structural integrity while providing semiconducting properties useful for fundamental materials science studies.
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)
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