CaF3Li
CaF3Li is a wide-band-gap insulating compound containing calcium, fluorine, and lithium that is currently classified as a metastable material.
About CaF3Li
CaF3Li is an insulating compound composed of calcium, fluorine, and lithium. As a wide-band-gap material, it exhibits electronic properties typical of highly ionic fluoride systems, though its current status indicates it is not thermodynamically stable under ambient conditions.
Because this material sits above the energy hull, it is considered a metastable phase. Research into this compound is primarily focused on understanding its structural diversity, with multiple configurations identified across various computational databases.
Key Properties
Cross-validated computational properties for CaF3Li, 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 CaF3Li, answered from cross-validated data.
What is CaF3Li?
CaF3Li is a wide-band-gap insulating compound containing calcium, fluorine, and lithium that is currently classified as a metastable material.
What is the band gap of CaF3Li?
Is CaF3Li a metal, semiconductor, or insulator?
Is CaF3Li thermodynamically stable?
How many polymorphs of CaF3Li are known?
What elements does CaF3Li contain?
Where does the data for CaF3Li come from?
How It Compares
As a unique fluoride-based system, CaF3Li represents a specialized area of study in solid-state chemistry. Without direct structural siblings in this specific class, it serves as an intriguing case study for how alkali and alkaline-earth elements can be combined in non-equilibrium configurations.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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