B2Ba2Cl2F8
B2Ba2Cl2F8 is a stable, wide-gap insulating inorganic compound composed of boron, barium, chlorine, and fluorine.
About B2Ba2Cl2F8
B2Ba2Cl2F8 is a complex inorganic compound characterized by its wide-gap insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
Its unique combination of boron, barium, chlorine, and fluorine suggests potential utility in specialized optical or dielectric applications. The compound's stability makes it a significant subject for researchers investigating multi-anion materials and their fundamental electronic properties.
Key Properties
Cross-validated computational properties for B2Ba2Cl2F8, 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.
Reported Structures
Lowest-energy structures reported for B2Ba2Cl2F8, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 5.98 | 0.0000 | -6.016 | 3.55 |
| Pmn21 (No. 31) | — | — | — | — | — |
| — | — | — | — | — | 3.56 |
Applications
Where B2Ba2Cl2F8 is used.
Frequently Asked Questions
Common questions about B2Ba2Cl2F8, answered from cross-validated data.
What is B2Ba2Cl2F8?
B2Ba2Cl2F8 is a stable, wide-gap insulating inorganic compound composed of boron, barium, chlorine, and fluorine.
What is B2Ba2Cl2F8 used for?
What is the band gap of B2Ba2Cl2F8?
Is B2Ba2Cl2F8 a metal, semiconductor, or insulator?
Is B2Ba2Cl2F8 thermodynamically stable?
What is the crystal structure of B2Ba2Cl2F8?
What is the density of B2Ba2Cl2F8?
How many polymorphs of B2Ba2Cl2F8 are known?
What elements does B2Ba2Cl2F8 contain?
Where does the data for B2Ba2Cl2F8 come from?
How It Compares
As a distinct member of its chemical family, B2Ba2Cl2F8 occupies a unique position due to its inherent thermodynamic stability. While it currently stands as a singular focus within this specific structural class, its existence provides a critical benchmark for understanding how the interplay of halides and boron-based frameworks influences insulating behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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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