Ca2Ce1O4
Ca2Ce1O4 has a DFT band gap of 2.16–2.26 eV across 4 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pbam (No. 55)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca2Ce1O4, 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.
2.16–2.26 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.
0.021 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2Ce1O4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 2.16 | 0.0209 | -7.800 | 4.56 |
| Pbca (No. 61) | orthorhombic | 2.26 | 0.0652 | -7.756 | 4.27 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ca2Ce1O4, answered from cross-validated data.
What is the band gap of Ca2Ce1O4?
Ca2Ce1O4 has a DFT-computed band gap of 2.16–2.26 eV across 4 reported structures.
More questions
Is Ca2Ce1O4 a metal, semiconductor, or insulator?
With a band gap up to 2.26 eV it is a semiconductor.
Is Ca2Ce1O4 thermodynamically stable?
Ca2Ce1O4 has a lowest energy above hull of 0.021 eV/atom (near hull (likely stable)).
What is the crystal structure of Ca2Ce1O4?
The lowest-energy reported polymorph of Ca2Ce1O4 is orthorhombic symmetry, space group Pbam (No. 55).
What is the density of Ca2Ce1O4?
The computed density of the ground-state structure of Ca2Ce1O4 is 4.56 g/cm³.
How many polymorphs of Ca2Ce1O4 are known?
4 structures of Ca2Ce1O4 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Ca2Ce1O4 contain?
Ca2Ce1O4 contains Ca, Ce, and O (3 elements).
Where does the data for Ca2Ce1O4 come from?
Ca2Ce1O4 data is cross-referenced from materials_project, aflow.
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Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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