BiSeBr
BiSeBr is a semiconducting bismuth chalcogenide halide that is considered a promising candidate for experimental synthesis in thermoelectric research.
About BiSeBr
BiSeBr is a semiconducting compound belonging to the bismuth chalcogenide family, characterized by its unique combination of bismuth, selenium, and bromine. Its position near the thermodynamic hull suggests it is a viable candidate for experimental synthesis and further materials characterization. The material is of significant interest to researchers investigating novel thermoelectric properties. By incorporating halogens into the bismuth chalcogenide framework, this compound offers a distinct electronic environment that differentiates it from standard binary chalcogenides.
Key Properties
Cross-validated computational properties for BiSeBr, 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 BiSeBr. 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 BiSeBr, 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. |
|---|---|---|---|---|---|
| — | — | 1.59 | 0.0000 | -0.687 | — |
| Pnma (No. 62) | orthorhombic | 1.58 | 0.0000 | -0.570 | — |
| — | — | 1.47 | 0.0040 | -0.683 | — |
| — | — | 1.68 | 0.0318 | -0.656 | — |
| Pnma (No. 62) | orthorhombic | 1.63 | 0.1668 | -3.734 | 6.22 |
| — | — | 0.00 | 0.3975 | -0.290 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 8.62 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 5.55 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 6.63 |
Applications
Where BiSeBr is used.
Frequently Asked Questions
Common questions about BiSeBr, answered from cross-validated data.
What is BiSeBr?
BiSeBr is a semiconducting bismuth chalcogenide halide that is considered a promising candidate for experimental synthesis in thermoelectric research.
What is BiSeBr used for?
What is the band gap of BiSeBr?
Is BiSeBr a metal, semiconductor, or insulator?
Is BiSeBr thermodynamically stable?
What is the crystal structure of BiSeBr?
How many polymorphs of BiSeBr are known?
What elements does BiSeBr contain?
Where does the data for BiSeBr come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Unlike the well-established binary thermoelectric standards such as Bi2Te3 or Bi2Se3, BiSeBr represents a more complex ternary halide-chalcogenide system. While materials like Bi2Te3 are heavily optimized for industrial power generation, BiSeBr serves as a specialized structural variant that explores how anionic substitution influences the transport properties of the bismuth-based lattice.
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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