BaCaI4
BaCaI4 is a metastable, wide-band-gap insulating compound composed of barium, calcium, and iodine.
About BaCaI4
BaCaI4 is an insulating quaternary halide that exhibits a wide-band-gap electronic structure. As a metastable phase, it represents a complex arrangement of barium, calcium, and iodine ions that requires specific synthesis conditions to stabilize.
This material is of significant interest in structural chemistry due to the high volume of reported configurations across various databases. Its unique composition makes it a subject of study for researchers investigating the interplay between alkaline earth metals and halides in solid-state systems.
Key Properties
Cross-validated computational properties for BaCaI4, 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.
Frequently Asked Questions
Common questions about BaCaI4, answered from cross-validated data.
What is BaCaI4?
BaCaI4 is a metastable, wide-band-gap insulating compound composed of barium, calcium, and iodine.
What is the band gap of BaCaI4?
Is BaCaI4 a metal, semiconductor, or insulator?
Is BaCaI4 thermodynamically stable?
How many polymorphs of BaCaI4 are known?
What elements does BaCaI4 contain?
Where does the data for BaCaI4 come from?
How It Compares
As a distinct quaternary halide, BaCaI4 occupies a specialized niche in materials science where its metastability and insulating nature distinguish it from more conventional, stable binary or ternary halides.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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