TlBiSe2
TlBiSe2 is a stable ternary semiconductor belonging to the bismuth chalcogenide class, primarily studied for its potential in thermoelectric energy conversion.
About TlBiSe2
TlBiSe2 is a member of the bismuth chalcogenide family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline structure within this class of materials.
This compound is primarily investigated for its potential in thermoelectric applications, where efficient energy conversion is critical. Its structural integrity and electronic properties make it a subject of significant interest for researchers developing next-generation solid-state cooling and power generation technologies.
Key Properties
Cross-validated computational properties for TlBiSe2, 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 TlBiSe2. 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 TlBiSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.32 | 0.0000 | -0.455 | — |
| R-3m (No. 166) | trigonal | 0.25 | 0.0000 | -0.470 | — |
| R-3m (No. 166) | trigonal | 0.24 | 0.0000 | -35.589 | 7.88 |
| — | — | 1.16 | 0.0911 | -0.364 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1551 | -0.315 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1678 | -35.421 | 8.18 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1994 | -35.389 | 8.04 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 8.40 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 8.18 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 8.45 |
| R-3m (No. 166) | trigonal | — | — | — | 7.71 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 8.23 |
Applications
Where TlBiSe2 is used.
Frequently Asked Questions
Common questions about TlBiSe2, answered from cross-validated data.
What is TlBiSe2?
TlBiSe2 is a stable ternary semiconductor belonging to the bismuth chalcogenide class, primarily studied for its potential in thermoelectric energy conversion.
What is TlBiSe2 used for?
What is the band gap of TlBiSe2?
Is TlBiSe2 a metal, semiconductor, or insulator?
Is TlBiSe2 thermodynamically stable?
What is the crystal structure of TlBiSe2?
How many polymorphs of TlBiSe2 are known?
What elements does TlBiSe2 contain?
Where does the data for TlBiSe2 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the broader class of bismuth chalcogenide thermoelectrics, TlBiSe2 offers a distinct structural alternative to the more ubiquitous Bi2Te3 and Bi2Se3. While those binary compounds are foundational benchmarks in the field, TlBiSe2 provides a ternary platform that allows for different lattice dynamics and electronic tuning, positioning it as a specialized candidate for researchers looking to move beyond traditional binary systems.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- 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)
- 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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