Bi2Te2Se
Bi2Te2Se is a stable semiconducting bismuth chalcogenide used primarily in the study and development of thermoelectric materials.
About Bi2Te2Se
Bi2Te2Se belongs to the bismuth chalcogenide family, a class of materials widely recognized for their semiconducting properties and potential in energy conversion technologies. As a thermodynamically stable compound residing on the convex hull, it maintains structural integrity, making it a reliable candidate for research into high-performance thermoelectric devices.
Its electronic character allows for efficient charge carrier transport, which is essential for applications requiring precise thermal management. The compound is frequently studied for its topological properties and its ability to be tuned for specific thermoelectric performance, positioning it as a significant material in the development of solid-state cooling and power generation solutions.
Key Properties
Cross-validated computational properties for Bi2Te2Se, 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 Bi2Te2Se. 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 Bi2Te2Se, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.54 | 0.0000 | -36.777 | 7.29 |
| — | — | 0.31 | 0.0000 | -0.303 | — |
| R-3m (No. 166) | trigonal | 0.23 | 0.0000 | -0.311 | — |
| R-3m (No. 166) | trigonal | — | — | — | 7.87 |
| R-3m (No. 166) | trigonal | — | — | — | 7.21 |
| R-3m (No. 166) | trigonal | — | — | — | 7.10 |
| R-3m (No. 166) | trigonal | — | — | — | 7.30 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Bi2Te2Se.
Applications
Where Bi2Te2Se is used.
Frequently Asked Questions
Common questions about Bi2Te2Se, answered from cross-validated data.
What is Bi2Te2Se?
Bi2Te2Se is a stable semiconducting bismuth chalcogenide used primarily in the study and development of thermoelectric materials.
What is Bi2Te2Se used for?
What is the band gap of Bi2Te2Se?
Is Bi2Te2Se a metal, semiconductor, or insulator?
Is Bi2Te2Se thermodynamically stable?
What is the crystal structure of Bi2Te2Se?
What is the density of Bi2Te2Se?
How many polymorphs of Bi2Te2Se are known?
How is Bi2Te2Se synthesized?
What elements does Bi2Te2Se contain?
Where does the data for Bi2Te2Se come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the broader class of bismuth chalcogenides, Bi2Te2Se serves as a strategic alloy that bridges the properties of its parent compounds, such as Bi2Te3 and Bi2Se3. By incorporating selenium into the bismuth telluride lattice, researchers can fine-tune the electronic and thermal transport properties more effectively than in pure Bi2Te3, allowing for optimized performance in specific temperature regimes compared to other members like Sb2Te3 or the more complex Ge2Sb2Te5.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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