Tl3SbSe3
Tl3SbSe3 is a stable semiconducting chalcogenide material utilized in the study and development of thermoelectric energy conversion technologies.
About Tl3SbSe3
Tl3SbSe3 is a thermodynamically stable semiconducting compound belonging to the broader family of chalcogenide materials. Its structural integrity and electronic nature make it a subject of interest for researchers investigating efficient energy conversion processes.
This material is primarily studied for its potential role in thermoelectric applications, where its ability to manipulate heat and electrical flow is critical. As a stable phase, it serves as a reliable candidate for exploring solid-state cooling and power generation technologies.
Key Properties
Cross-validated computational properties for Tl3SbSe3, 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 Tl3SbSe3. 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 Tl3SbSe3, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 1.01 | 0.0000 | -33.033 | 7.32 |
| — | — | 1.00 | 0.0000 | -0.365 | — |
| P213 (No. 198) | cubic | 1.00 | 0.0000 | -0.377 | — |
| — | — | 0.98 | 0.0168 | -0.348 | — |
| P213 (No. 198) | cubic | — | — | — | 7.22 |
| P213 (No. 198) | cubic | — | — | — | 7.06 |
| P213 (No. 198) | cubic | — | — | — | 7.28 |
Applications
Where Tl3SbSe3 is used.
Frequently Asked Questions
Common questions about Tl3SbSe3, answered from cross-validated data.
What is Tl3SbSe3?
Tl3SbSe3 is a stable semiconducting chalcogenide material utilized in the study and development of thermoelectric energy conversion technologies.
What is Tl3SbSe3 used for?
What is the band gap of Tl3SbSe3?
Is Tl3SbSe3 a metal, semiconductor, or insulator?
Is Tl3SbSe3 thermodynamically stable?
What is the crystal structure of Tl3SbSe3?
What is the density of Tl3SbSe3?
How many polymorphs of Tl3SbSe3 are known?
What elements does Tl3SbSe3 contain?
Where does the data for Tl3SbSe3 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Unlike the more widely characterized bismuth-based siblings such as Bi2Te3 or Bi2Se3, Tl3SbSe3 represents a distinct compositional branch within the chalcogenide class. While materials like Sb2Te3 and Ge2Sb2Te5 are foundational to phase-change memory and standard thermoelectric performance, Tl3SbSe3 offers a unique structural configuration that differentiates its transport properties from these more conventional binary and ternary compounds.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
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.
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