BaCaLi2
BaCaLi2 is a semiconducting ternary intermetallic compound containing barium, calcium, and lithium that exhibits metastable structural characteristics.
About BaCaLi2
BaCaLi2 is a ternary intermetallic compound composed of barium, calcium, and lithium. As a semiconducting material, it represents a unique combination of alkaline earth and alkali metals, drawing interest for its distinct electronic configuration within the broader landscape of complex metal alloys. Due to its position above the thermodynamic hull, this compound is considered metastable. Its existence across multiple reported structures highlights the complex phase space of lithium-rich intermetallics, making it a subject of interest for researchers studying structural diversity in metal systems.
Key Properties
Cross-validated computational properties for BaCaLi2, 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.
Frequently Asked Questions
Common questions about BaCaLi2, answered from cross-validated data.
What is BaCaLi2?
BaCaLi2 is a semiconducting ternary intermetallic compound containing barium, calcium, and lithium that exhibits metastable structural characteristics.
What is the band gap of BaCaLi2?
Is BaCaLi2 a metal, semiconductor, or insulator?
Is BaCaLi2 thermodynamically stable?
How many polymorphs of BaCaLi2 are known?
What elements does BaCaLi2 contain?
Where does the data for BaCaLi2 come from?
How It Compares
As a ternary intermetallic, BaCaLi2 occupies a specialized niche where the interplay between large alkaline earth cations and highly mobile lithium ions dictates its structural formation. While it lacks direct siblings in this specific classification, it serves as a representative example of the challenges involved in synthesizing stable, multi-component lithium-based intermetallic phases.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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