BaLiAlF6
BaLiAlF6 is a thermodynamically stable, wide-band-gap insulating fluoride compound with potential applications in optical and electronic technologies.
About BaLiAlF6
BaLiAlF6 is a complex fluoride compound that exhibits a wide-band-gap insulating electronic character. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a robust candidate for research in materials science.
As a stable inorganic fluoride, this compound is of interest for applications requiring high transparency and electrical insulation. Its structural integrity suggests potential utility in specialized optical components or as a host material for advanced electronic systems.
Key Properties
Cross-validated computational properties for BaLiAlF6, 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 BaLiAlF6, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 7.45 | 0.0000 | -5.977 | 3.91 |
| No. 0 | unknown | — | — | — | 1.02 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where BaLiAlF6 is used.
Frequently Asked Questions
Common questions about BaLiAlF6, answered from cross-validated data.
What is BaLiAlF6?
BaLiAlF6 is a thermodynamically stable, wide-band-gap insulating fluoride compound with potential applications in optical and electronic technologies.
What is BaLiAlF6 used for?
What is the band gap of BaLiAlF6?
Is BaLiAlF6 a metal, semiconductor, or insulator?
Is BaLiAlF6 thermodynamically stable?
What is the crystal structure of BaLiAlF6?
What is the density of BaLiAlF6?
How many polymorphs of BaLiAlF6 are known?
What elements does BaLiAlF6 contain?
Where does the data for BaLiAlF6 come from?
How It Compares
As a distinct fluoride compound, BaLiAlF6 represents a stable structural arrangement within the broader landscape of complex metal fluorides. While it stands as a unique entry in this database, its thermodynamic stability and insulating nature align it with other high-performance dielectric materials used in demanding environments.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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