Bi7O5F11
Bi7O5F11 is a thermodynamically stable, wide-gap insulating bismuth oxyfluoride used in advanced materials research.
About Bi7O5F11
Bi7O5F11 is a complex bismuth oxyfluoride that exists as a thermodynamically stable phase on the convex hull. Its structural integrity and chemical composition make it a significant subject for researchers investigating the interplay between heavy metal cations and electronegative anions.
As a wide-gap insulating material, it exhibits electronic properties characteristic of highly stable inorganic insulators. The compound is well-documented across multiple databases, reflecting its importance in understanding the structural diversity of bismuth-based oxyfluoride systems.
Key Properties
Cross-validated computational properties for Bi7O5F11, 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 Bi7O5F11. 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 Bi7O5F11, 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. |
|---|---|---|---|---|---|
| — | — | 4.05 | 0.0000 | -2.338 | — |
| C2 (No. 5) | monoclinic | 3.92 | 0.0000 | -2.216 | — |
| C2 (No. 5) | monoclinic | 3.91 | 0.0000 | -5.600 | 8.62 |
| C2 (No. 5) | monoclinic | — | — | — | 8.52 |
| C2 (No. 5) | monoclinic | — | — | — | 8.44 |
| C2 (No. 5) | monoclinic | — | — | — | 8.68 |
| C2 (No. 5) | monoclinic | — | — | — | 8.19 |
Applications
Where Bi7O5F11 is used.
Frequently Asked Questions
Common questions about Bi7O5F11, answered from cross-validated data.
What is Bi7O5F11?
Bi7O5F11 is a thermodynamically stable, wide-gap insulating bismuth oxyfluoride used in advanced materials research.
What is Bi7O5F11 used for?
What is the band gap of Bi7O5F11?
Is Bi7O5F11 a metal, semiconductor, or insulator?
Is Bi7O5F11 thermodynamically stable?
What is the crystal structure of Bi7O5F11?
How many polymorphs of Bi7O5F11 are known?
What elements does Bi7O5F11 contain?
Where does the data for Bi7O5F11 come from?
How It Compares
As a unique bismuth oxyfluoride, Bi7O5F11 serves as a foundational reference point for the study of complex ternary bismuth-oxygen-fluorine systems, representing a highly stable structural configuration within this chemical space.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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