Bi2Pb2Se5
Bi2Pb2Se5 is a semiconducting quaternary chalcogenide being studied for its potential utility in thermoelectric energy conversion.
About Bi2Pb2Se5
Bi2Pb2Se5 is a complex semiconducting compound belonging to the bismuth chalcogenide family. Its electronic structure and near-hull thermodynamic stability suggest it is a viable candidate for experimental synthesis and characterization within the broader class of thermoelectric materials.
This material is of significant interest to researchers investigating solid-state energy conversion. By leveraging its unique structural configuration, scientists aim to tune its transport properties for applications that require efficient heat-to-electricity harvesting.
Key Properties
Cross-validated computational properties for Bi2Pb2Se5, aggregated across 4 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 Bi2Pb2Se5. 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 Bi2Pb2Se5, 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. |
|---|---|---|---|---|---|
| — | — | 0.63 | 0.0008 | -0.468 | — |
| P-3m1 (No. 164) | trigonal | 0.41 | 0.0021 | -33.997 | 7.61 |
| P-3m1 (No. 164) | trigonal | 0.49 | 0.0031 | -0.486 | — |
| P-3m1 (No. 164) | trigonal | 0.49 | — | -4.123 | 7.58 |
Applications
Where Bi2Pb2Se5 is used.
Frequently Asked Questions
Common questions about Bi2Pb2Se5, answered from cross-validated data.
What is Bi2Pb2Se5?
Bi2Pb2Se5 is a semiconducting quaternary chalcogenide being studied for its potential utility in thermoelectric energy conversion.
What is Bi2Pb2Se5 used for?
What is the band gap of Bi2Pb2Se5?
Is Bi2Pb2Se5 a metal, semiconductor, or insulator?
Is Bi2Pb2Se5 thermodynamically stable?
What is the crystal structure of Bi2Pb2Se5?
What is the density of Bi2Pb2Se5?
How many polymorphs of Bi2Pb2Se5 are known?
What elements does Bi2Pb2Se5 contain?
Where does the data for Bi2Pb2Se5 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the diverse landscape of bismuth chalcogenides, Bi2Pb2Se5 occupies a specialized niche compared to the more ubiquitous Bi2Te3 or Bi2Se3. While those binary compounds are extensively documented as foundational thermoelectrics, Bi2Pb2Se5 represents a more intricate quaternary phase that offers different pathways for defect engineering and phonon scattering optimization.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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