BaCa2I6
BaCa2I6 is a metastable, insulating iodide compound composed of barium, calcium, and iodine.
About BaCa2I6
BaCa2I6 is a complex iodide compound characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a unique structural arrangement of barium, calcium, and iodine that requires specific conditions for synthesis and stabilization.
Its significance lies in its role as a subject of structural study, with numerous reported configurations across major materials databases. This extensive documentation highlights its importance in understanding the structural diversity of alkaline-earth metal halides.
Key Properties
Cross-validated computational properties for BaCa2I6, 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.
Applications
Where BaCa2I6 is used.
Frequently Asked Questions
Common questions about BaCa2I6, answered from cross-validated data.
What is BaCa2I6?
BaCa2I6 is a metastable, insulating iodide compound composed of barium, calcium, and iodine.
What is BaCa2I6 used for?
What is the band gap of BaCa2I6?
Is BaCa2I6 a metal, semiconductor, or insulator?
Is BaCa2I6 thermodynamically stable?
How many polymorphs of BaCa2I6 are known?
What elements does BaCa2I6 contain?
Where does the data for BaCa2I6 come from?
How It Compares
As a metastable iodide, BaCa2I6 occupies a specialized niche in materials science, serving as a model for exploring the structural complexity and stability limits of halide-based insulators.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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