BiNaSe2
BiNaSe2 is a stable semiconducting ternary bismuth chalcogenide utilized in the research and development of advanced thermoelectric materials.
About BiNaSe2
BiNaSe2 is a semiconducting member of the bismuth chalcogenide family, characterized by its robust thermodynamic stability on the convex hull. This stability makes it a compelling subject for researchers investigating efficient energy conversion materials that can withstand rigorous operational environments. Its structural diversity, evidenced by multiple reported configurations, highlights its potential for tuning electronic properties to meet specific technological requirements. As a ternary compound, it offers a distinct chemical landscape compared to simpler binary chalcogenides, providing a platform for exploring complex lattice dynamics and charge transport mechanisms essential for high-performance thermoelectric applications.
Key Properties
Cross-validated computational properties for BiNaSe2, 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 BiNaSe2, 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 | 1.09 | 0.0000 | -23.533 | 6.02 |
| I41/amd (No. 141) | tetragonal | 0.71 | 0.0459 | -23.487 | 5.97 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0947 | -23.439 | 6.11 |
| Pna21 (No. 33) | — | — | — | — | — |
| — | — | — | — | — | 5.86 |
Applications
Where BiNaSe2 is used.
Frequently Asked Questions
Common questions about BiNaSe2, answered from cross-validated data.
What is BiNaSe2?
BiNaSe2 is a stable semiconducting ternary bismuth chalcogenide utilized in the research and development of advanced thermoelectric materials.
What is BiNaSe2 used for?
What is the band gap of BiNaSe2?
Is BiNaSe2 a metal, semiconductor, or insulator?
Is BiNaSe2 thermodynamically stable?
What is the crystal structure of BiNaSe2?
What is the density of BiNaSe2?
How many polymorphs of BiNaSe2 are known?
What elements does BiNaSe2 contain?
Where does the data for BiNaSe2 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the broader class of bismuth chalcogenides, BiNaSe2 occupies a unique niche compared to the highly prominent Bi2Te3 and Bi2Se3. While those binary compounds are foundational standards in the field, the inclusion of sodium in the BiNaSe2 structure introduces different bonding characteristics and structural complexity. Unlike the more traditional Sb2Te3 or the phase-change material Ge2Sb2Te5, BiNaSe2 represents an alternative chemical approach to optimizing the interplay between electrical conductivity and thermal insulation, distinguishing itself from the more extensively studied binary systems.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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