O2Zn1
O2Zn1 has a DFT band gap of 1.27–2.16 eV across 22 reported structures in 13 space groups. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O2Zn1, 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.
1.27–2.16 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.
0.135 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
22
3 databases, 13 space groups
Reference
Frequently Asked Questions
Common questions about O2Zn1, answered from cross-validated data.
What is the band gap of O2Zn1?
O2Zn1 has a DFT-computed band gap of 1.27–2.16 eV across 22 reported structures.
More questions
Is O2Zn1 a metal, semiconductor, or insulator?
With a band gap up to 2.16 eV it is a semiconductor.
Is O2Zn1 thermodynamically stable?
O2Zn1 has a lowest energy above hull of 0.135 eV/atom (above hull).
How many polymorphs of O2Zn1 are known?
22 structures of O2Zn1 are reported across 3 databases, spanning 13 distinct space groups.
What elements does O2Zn1 contain?
O2Zn1 contains O and Zn (2 elements).
Where does the data for O2Zn1 come from?
O2Zn1 data is cross-referenced from latticegraph.
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Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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