Bi4Cl4O12Se4
Bi4Cl4O12Se4 is a thermodynamically stable, wide-gap insulating compound composed of bismuth, chlorine, oxygen, and selenium.
About Bi4Cl4O12Se4
Bi4Cl4O12Se4 is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material situated on the convex hull, it represents a robust structural arrangement of bismuth, chlorine, oxygen, and selenium atoms.
Its wide-gap electronic profile makes it a subject of interest for fundamental materials research. The compound's structural integrity suggests potential utility in specialized optical or dielectric applications where stable, non-conductive inorganic frameworks are required.
Key Properties
Cross-validated computational properties for Bi4Cl4O12Se4, 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 Bi4Cl4O12Se4, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 3.53 | 0.0000 | -5.480 | 5.58 |
| Pnma (No. 62) | orthorhombic | 3.62 | 0.0071 | -5.473 | 5.63 |
| Cc (No. 9) | monoclinic | — | — | — | 1.50 |
| P212121 (No. 19) | — | — | — | — | — |
| — | — | — | — | — | 5.42 |
| Pna21 (No. 33) | — | — | — | — | — |
Applications
Where Bi4Cl4O12Se4 is used.
Frequently Asked Questions
Common questions about Bi4Cl4O12Se4, answered from cross-validated data.
What is Bi4Cl4O12Se4?
Bi4Cl4O12Se4 is a thermodynamically stable, wide-gap insulating compound composed of bismuth, chlorine, oxygen, and selenium.
What is Bi4Cl4O12Se4 used for?
What is the band gap of Bi4Cl4O12Se4?
Is Bi4Cl4O12Se4 a metal, semiconductor, or insulator?
Is Bi4Cl4O12Se4 thermodynamically stable?
What is the crystal structure of Bi4Cl4O12Se4?
What is the density of Bi4Cl4O12Se4?
How many polymorphs of Bi4Cl4O12Se4 are known?
What elements does Bi4Cl4O12Se4 contain?
Where does the data for Bi4Cl4O12Se4 come from?
How It Compares
As a highly stable, multi-elemental inorganic compound, Bi4Cl4O12Se4 serves as a benchmark for complex bismuth-based oxyhalide-selenide systems. Its position on the convex hull distinguishes it as a particularly favorable structural configuration compared to less stable, metastable phases within similar chemical spaces.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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