Ca1Ce1O3
Ca1Ce1O3 has a DFT band gap of 2.28 eV across 5 reported structures in 3 space groups. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca1Ce1O3, 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.
2.28 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.
0.059 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.
5
2 databases, 3 space groups
Reference
Frequently Asked Questions
Common questions about Ca1Ce1O3, answered from cross-validated data.
What is the band gap of Ca1Ce1O3?
Ca1Ce1O3 has a DFT-computed band gap of 2.28 eV across 5 reported structures.
More questions
Is Ca1Ce1O3 a metal, semiconductor, or insulator?
With a band gap up to 2.28 eV it is a semiconductor.
Is Ca1Ce1O3 thermodynamically stable?
Ca1Ce1O3 has a lowest energy above hull of 0.059 eV/atom (metastable).
How many polymorphs of Ca1Ce1O3 are known?
5 structures of Ca1Ce1O3 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Ca1Ce1O3 contain?
Ca1Ce1O3 contains Ca, Ce, and O (3 elements).
Where does the data for Ca1Ce1O3 come from?
Ca1Ce1O3 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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