BaSbSe2
BaSbSe2 is a stable, semiconducting ternary chalcogenide used in the study and development of thermoelectric materials.
About BaSbSe2
BaSbSe2 is a semiconducting ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its structural integrity and electronic properties make it a subject of interest for researchers investigating advanced materials for energy conversion technologies. The compound is part of a broader family of chalcogenides known for their complex electronic behavior and potential for efficient heat-to-electricity conversion.
As a member of the chalcogenide class, this material is primarily studied for its role in thermoelectric research. Its stable configuration allows for predictable performance in experimental settings, providing a foundation for developing next-generation solid-state devices that require reliable semiconducting behavior in demanding thermal environments.
Key Properties
Cross-validated computational properties for BaSbSe2, 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 BaSbSe2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.10 | 0.0000 | -4.517 | 5.57 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 6.51 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.54 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.51 |
| — | — | — | — | — | 4.64 |
| — | — | — | — | — | 5.29 |
| — | — | — | — | — | 5.29 |
| — | — | — | — | — | 5.02 |
Applications
Where BaSbSe2 is used.
Frequently Asked Questions
Common questions about BaSbSe2, answered from cross-validated data.
What is BaSbSe2?
BaSbSe2 is a stable, semiconducting ternary chalcogenide used in the study and development of thermoelectric materials.
What is BaSbSe2 used for?
What is the band gap of BaSbSe2?
Is BaSbSe2 a metal, semiconductor, or insulator?
Is BaSbSe2 thermodynamically stable?
What is the crystal structure of BaSbSe2?
What is the density of BaSbSe2?
How many polymorphs of BaSbSe2 are known?
What elements does BaSbSe2 contain?
Where does the data for BaSbSe2 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the diverse landscape of bismuth and antimony chalcogenides, BaSbSe2 occupies a distinct position compared to heavily utilized standards like Bi2Te3 or Sb2Se3. While many of its siblings are binary compounds optimized for specific thermoelectric figures of merit, BaSbSe2 represents the complexity of ternary systems that offer tunable electronic properties, distinguishing it from simpler counterparts like Sb2Te3 or the more widely characterized Ge2Sb2Te5 phase-change materials.
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).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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