Ca1O3Zr1
Ca1O3Zr1 has a DFT band gap of 3.21–3.83 eV across 9 reported structures in 4 space groups. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca1O3Zr1, 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.
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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
2 databases, 4 space groups
Reference
Frequently Asked Questions
Common questions about Ca1O3Zr1, answered from cross-validated data.
What is the band gap of Ca1O3Zr1?
Ca1O3Zr1 has a DFT-computed band gap of 3.21–3.83 eV across 9 reported structures.
More questions
Is Ca1O3Zr1 a metal, semiconductor, or insulator?
With a wide band gap up to 3.83 eV it is an insulator / wide-band-gap material.
Is Ca1O3Zr1 thermodynamically stable?
Yes — Ca1O3Zr1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Ca1O3Zr1 are known?
9 structures of Ca1O3Zr1 are reported across 2 databases, spanning 4 distinct space groups.
What elements does Ca1O3Zr1 contain?
Ca1O3Zr1 contains Ca, O, and Zr (3 elements).
Where does the data for Ca1O3Zr1 come from?
Ca1O3Zr1 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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