Ca2Hf7O16
Ca2Hf7O16 is a stable, wide-gap insulating oxide that functions as a potential material for ionic conduction in advanced ceramic systems.
About Ca2Hf7O16
Ca2Hf7O16 is a complex oxide belonging to the fluorite-related family of materials. As a wide-gap insulator, it is characterized by its potential for oxide-ion conductivity, a property highly valued in the development of solid-state electrochemical devices. Its structural framework is designed to facilitate ionic transport while maintaining electrical insulation.
This compound is noted for its near-hull thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and practical integration. Its existence within a well-studied class of oxides highlights its importance in the search for high-performance ceramic electrolytes that can withstand demanding chemical environments.
Key Properties
Cross-validated computational properties for Ca2Hf7O16, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Ca2Hf7O16, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 4.30 | 0.0018 | -10.054 | 8.74 |
| R-3 (No. 148) | Trigonal | — | — | — | 8.52 |
| R-3 (No. 148) | Trigonal | — | — | — | 9.07 |
| R-3 (No. 148) | Trigonal | — | — | — | 8.73 |
| R-3 (No. 148) | — | — | — | — | — |
Applications
Where Ca2Hf7O16 is used.
Frequently Asked Questions
Common questions about Ca2Hf7O16, answered from cross-validated data.
What is Ca2Hf7O16?
Ca2Hf7O16 is a stable, wide-gap insulating oxide that functions as a potential material for ionic conduction in advanced ceramic systems.
What is Ca2Hf7O16 used for?
What is the band gap of Ca2Hf7O16?
Is Ca2Hf7O16 a metal, semiconductor, or insulator?
Is Ca2Hf7O16 thermodynamically stable?
What is the crystal structure of Ca2Hf7O16?
What is the density of Ca2Hf7O16?
How many polymorphs of Ca2Hf7O16 are known?
What elements does Ca2Hf7O16 contain?
Where does the data for Ca2Hf7O16 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the diverse landscape of fluorite-related conductors, Ca2Hf7O16 serves as a hafnium-based counterpart to zirconium-rich systems like Y2Zr2O7 and CaZrO3. While many members of this class rely on zirconium to drive ionic mobility, the incorporation of hafnium in this structure offers a distinct chemical alternative that maintains the insulating character essential for electrolyte applications, positioning it as a specialized member of the broader oxide-ion conducting family.
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).
- mpaloe — Data from mpaloe.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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