BaBiSe3
BaBiSe3 is a thermodynamically stable ternary semiconductor belonging to the bismuth chalcogenide family, primarily researched for its potential in thermoelectric energy conversion.
About BaBiSe3
BaBiSe3 is a stable member of the bismuth chalcogenide family, characterized by its semiconducting electronic structure. As a compound residing on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for materials science investigations. Its structural complexity is highlighted by multiple reported configurations across major databases.
This material is primarily studied for its potential in thermoelectric applications, where its ability to manipulate heat and charge carriers is of great interest. By leveraging its specific chemical composition, researchers aim to optimize its performance for energy conversion technologies that require reliable and efficient semiconducting materials.
Key Properties
Cross-validated computational properties for BaBiSe3, 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.
Reported Structures
Lowest-energy structures reported for BaBiSe3, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 0.99 | 0.0000 | -4.577 | 6.18 |
| — | — | — | — | — | 4.46 |
| — | — | — | — | — | — |
Applications
Where BaBiSe3 is used.
Frequently Asked Questions
Common questions about BaBiSe3, answered from cross-validated data.
What is BaBiSe3?
BaBiSe3 is a thermodynamically stable ternary semiconductor belonging to the bismuth chalcogenide family, primarily researched for its potential in thermoelectric energy conversion.
What is BaBiSe3 used for?
What is the band gap of BaBiSe3?
Is BaBiSe3 a metal, semiconductor, or insulator?
Is BaBiSe3 thermodynamically stable?
What is the crystal structure of BaBiSe3?
What is the density of BaBiSe3?
How many polymorphs of BaBiSe3 are known?
What elements does BaBiSe3 contain?
Where does the data for BaBiSe3 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the diverse class of bismuth chalcogenides, BaBiSe3 offers a distinct structural alternative to the well-known binary compounds like Bi2Se3 and Bi2Te3. While materials such as Bi2Se3 are widely recognized for their topological properties and established thermoelectric efficiency, BaBiSe3 provides a more complex ternary framework that allows for different lattice dynamics and carrier transport behaviors compared to its simpler binary counterparts.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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