O6Y2Zr2
O6Y2Zr2 has a DFT band gap of 0.43–0.56 eV across 12 reported structures in 6 space groups. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O6Y2Zr2, aggregated across 2 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.
0.43–0.56 eV
Range across DFT structures
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.
0.082 eV/atom
Best (lowest) across sources
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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
2 databases, 6 space groups
Reference
Frequently Asked Questions
Common questions about O6Y2Zr2, answered from cross-validated data.
What is the band gap of O6Y2Zr2?
O6Y2Zr2 has a DFT-computed band gap of 0.43–0.56 eV across 12 reported structures.
More questions
Is O6Y2Zr2 a metal, semiconductor, or insulator?
With a band gap up to 0.56 eV it is a semiconductor.
Is O6Y2Zr2 thermodynamically stable?
O6Y2Zr2 has a lowest energy above hull of 0.082 eV/atom (metastable).
How many polymorphs of O6Y2Zr2 are known?
12 structures of O6Y2Zr2 are reported across 2 databases, spanning 6 distinct space groups.
What elements does O6Y2Zr2 contain?
O6Y2Zr2 contains O, Y, and Zr (3 elements).
Where does the data for O6Y2Zr2 come from?
O6Y2Zr2 data is cross-referenced from latticegraph.
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Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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