ZrNCl
zirconium nitride chloride
ZrNCl is a stable, wide-band-gap insulating compound composed of zirconium, nitrogen, and chlorine.
About zirconium nitride chloride
ZrNCl is a thermodynamically stable compound that exists as a wide-band-gap insulator. Its structural integrity is confirmed by its position on the convex hull, making it a robust candidate for materials research where stability is a primary design constraint.
With numerous reported structures across major databases, this material is a well-documented subject in solid-state chemistry. Its unique combination of zirconium, nitrogen, and chlorine provides a distinct electronic profile that is of interest for fundamental studies in insulating materials.
Key Properties
Cross-validated computational properties for zirconium nitride chloride, 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 zirconium nitride chloride is used.
Frequently Asked Questions
Common questions about zirconium nitride chloride, answered from cross-validated data.
What is ZrNCl?
ZrNCl is a stable, wide-band-gap insulating compound composed of zirconium, nitrogen, and chlorine.
What is ZrNCl used for?
What is the band gap of ZrNCl?
Is ZrNCl a metal, semiconductor, or insulator?
Is ZrNCl thermodynamically stable?
How many polymorphs of ZrNCl are known?
What elements does ZrNCl contain?
Where does the data for ZrNCl come from?
How It Compares
As a standalone material in this context, ZrNCl serves as a primary reference point for zirconium-based nitride halides, demonstrating the inherent stability and insulating characteristics typical of this structural family.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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