Tl2Se3
Tl2Se3 is a metastable semiconducting compound formed from thallium and selenium that is primarily studied for its diverse structural configurations.
About Tl2Se3
Tl2Se3 is a metastable binary compound composed of thallium and selenium. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating complex chalcogenide systems.
Given its status as a metastable phase, this compound is often studied for its structural flexibility, with numerous reported configurations across various databases. Its behavior is characteristic of materials where subtle changes in synthesis conditions can lead to diverse atomic arrangements.
Key Properties
Cross-validated computational properties for Tl2Se3, 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 Tl2Se3. 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 Tl2Se3, 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 | 0.63 | 0.0000 | -0.247 | — |
| — | — | 0.74 | 0.0115 | -0.214 | — |
| C2/c (No. 15) | monoclinic | 0.70 | 0.0371 | -30.120 | 7.45 |
| — | — | 0.00 | 0.1303 | -0.096 | — |
| P-1 (No. 2) | triclinic | — | — | — | 7.06 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 6.06 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.46 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.27 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.48 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 8.38 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.42 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.44 |
Applications
Where Tl2Se3 is used.
Frequently Asked Questions
Common questions about Tl2Se3, answered from cross-validated data.
What is Tl2Se3?
Tl2Se3 is a metastable semiconducting compound formed from thallium and selenium that is primarily studied for its diverse structural configurations.
What is Tl2Se3 used for?
What is the band gap of Tl2Se3?
Is Tl2Se3 a metal, semiconductor, or insulator?
Is Tl2Se3 thermodynamically stable?
What is the crystal structure of Tl2Se3?
How many polymorphs of Tl2Se3 are known?
What elements does Tl2Se3 contain?
Where does the data for Tl2Se3 come from?
How It Compares
As a unique member of the thallium-selenium system, Tl2Se3 occupies a distinct niche within the broader landscape of chalcogenide semiconductors, serving as a key reference point for understanding the phase stability and electronic behavior of non-stoichiometric or metastable binary compounds.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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