Ca12Hf4O36Si8
Ca12Hf4O36Si8 is a thermodynamically stable, insulating oxide compound used in advanced materials research for its complex fluorite-related structure.
About Ca12Hf4O36Si8
Ca12Hf4O36Si8 is a complex, thermodynamically stable oxide that belongs to the broader category of fluorite-related materials. As a wide-gap insulator, it exhibits robust electronic characteristics that make it a subject of interest for structural and electrochemical studies. Its unique atomic arrangement provides a stable framework for investigating ion-conducting behaviors within crystalline oxide systems. The material is primarily utilized in fundamental materials science research to understand the relationship between structural complexity and ionic transport properties. Its stability on the convex hull suggests it is a well-defined phase, making it a reliable candidate for exploring the limits of oxide-ion conductivity and dielectric performance.
Key Properties
Cross-validated computational properties for Ca12Hf4O36Si8, 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 Ca12Hf4O36Si8, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.76 | 0.0000 | -8.340 | 4.26 |
| No. 0 | unknown | — | — | — | 1.06 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Ca12Hf4O36Si8 is used.
Frequently Asked Questions
Common questions about Ca12Hf4O36Si8, answered from cross-validated data.
What is Ca12Hf4O36Si8?
Ca12Hf4O36Si8 is a thermodynamically stable, insulating oxide compound used in advanced materials research for its complex fluorite-related structure.
What is Ca12Hf4O36Si8 used for?
What is the band gap of Ca12Hf4O36Si8?
Is Ca12Hf4O36Si8 a metal, semiconductor, or insulator?
Is Ca12Hf4O36Si8 thermodynamically stable?
What is the crystal structure of Ca12Hf4O36Si8?
What is the density of Ca12Hf4O36Si8?
How many polymorphs of Ca12Hf4O36Si8 are known?
What elements does Ca12Hf4O36Si8 contain?
Where does the data for Ca12Hf4O36Si8 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the family of fluorite-related oxide-ion conductors, Ca12Hf4O36Si8 occupies a distinct niche compared to simpler perovskite-structured compounds like CaHfO3 or pyrochlore-structured materials such as Y2HfO5. While many members of this class are binary or ternary oxides optimized for high-temperature ionic mobility, this silicate-based hafnate represents a more intricate structural architecture that balances thermodynamic stability with the insulating properties characteristic of its constituent elements.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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