Bi4I4Se4
Bi4I4Se4 is a semiconducting bismuth chalcogenide compound being studied for its potential in thermoelectric and electronic applications.
About Bi4I4Se4
Bi4I4Se4 is a complex bismuth chalcogenide semiconductor that sits in a promising region of thermodynamic stability. Its unique stoichiometry allows for intricate structural arrangements, making it a subject of interest for researchers investigating new pathways in thermoelectric energy conversion.
As a semiconducting material, it is designed to manipulate charge carriers and phonons efficiently. Its near-hull stability suggests that it is a viable candidate for synthesis and experimental characterization, offering a distinct structural profile within the broader family of bismuth-based chalcogenides.
Key Properties
Cross-validated computational properties for Bi4I4Se4, 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.
Reported Structures
Lowest-energy structures reported for Bi4I4Se4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.58 | 0.0128 | -3.670 | 6.33 |
| — | — | — | — | — | 6.03 |
| No. 0 | unknown | — | — | — | 1.77 |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where Bi4I4Se4 is used.
Frequently Asked Questions
Common questions about Bi4I4Se4, answered from cross-validated data.
What is Bi4I4Se4?
Bi4I4Se4 is a semiconducting bismuth chalcogenide compound being studied for its potential in thermoelectric and electronic applications.
What is Bi4I4Se4 used for?
What is the band gap of Bi4I4Se4?
Is Bi4I4Se4 a metal, semiconductor, or insulator?
Is Bi4I4Se4 thermodynamically stable?
What is the crystal structure of Bi4I4Se4?
What is the density of Bi4I4Se4?
How many polymorphs of Bi4I4Se4 are known?
What elements does Bi4I4Se4 contain?
Where does the data for Bi4I4Se4 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Compared to highly established thermoelectric standards like Bi2Te3 and Bi2Se3, Bi4I4Se4 represents a more complex, multi-element approach to tuning electronic properties. While siblings like Sb2Se3 and Ge2Sb2Te5 are widely utilized for their phase-change or thermoelectric capabilities, Bi4I4Se4 offers a unique structural complexity that may provide different carrier transport characteristics for specialized device architectures.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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