Ca2O6Zr2
Ca2O6Zr2 has a DFT band gap of 3.21–3.83 eV across 15 reported structures in 7 space groups. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca2O6Zr2, 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.
3.21–3.83 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 7 space groups
Reference
Frequently Asked Questions
Common questions about Ca2O6Zr2, answered from cross-validated data.
What is the band gap of Ca2O6Zr2?
Ca2O6Zr2 has a DFT-computed band gap of 3.21–3.83 eV across 15 reported structures.
More questions
Is Ca2O6Zr2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.83 eV it is an insulator / wide-band-gap material.
Is Ca2O6Zr2 thermodynamically stable?
Yes — Ca2O6Zr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Ca2O6Zr2 are known?
15 structures of Ca2O6Zr2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Ca2O6Zr2 contain?
Ca2O6Zr2 contains Ca, O, and Zr (3 elements).
Where does the data for Ca2O6Zr2 come from?
Ca2O6Zr2 data is cross-referenced from latticegraph.
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Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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