ZrFeF6
ZrFeF6 is a thermodynamically stable, insulating fluoride compound composed of zirconium, iron, and fluorine.
About ZrFeF6
ZrFeF6 is a complex fluoride material characterized by its insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of zirconium, iron, and fluorine atoms that maintains its integrity under standard conditions.
The material is notable for its structural diversity, with multiple reported configurations across various databases. This flexibility in atomic arrangement makes it a subject of interest for researchers investigating the fundamental properties of transition metal fluorides and their potential integration into specialized electronic or optical systems.
Key Properties
Cross-validated computational properties for ZrFeF6, 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 ZrFeF6, answered from cross-validated data.
What is ZrFeF6?
ZrFeF6 is a thermodynamically stable, insulating fluoride compound composed of zirconium, iron, and fluorine.
What is the band gap of ZrFeF6?
Is ZrFeF6 a metal, semiconductor, or insulator?
Is ZrFeF6 thermodynamically stable?
How many polymorphs of ZrFeF6 are known?
What elements does ZrFeF6 contain?
Where does the data for ZrFeF6 come from?
How It Compares
As a thermodynamically stable fluoride, ZrFeF6 serves as a significant reference point within the broader landscape of complex metal fluorides, representing a stable endpoint for chemical synthesis in this compositional space.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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