Ca12O36Si8Zr4
Ca12O36Si8Zr4 is a stable, insulating complex oxide that serves as a specialized member of the fluorite-related materials family.
About Ca12O36Si8Zr4
Ca12O36Si8Zr4 is a complex, thermodynamically stable oxide that belongs to the broader family of fluorite-related materials. As a wide-band-gap insulator, it exhibits robust electronic properties that make it a subject of interest for structural and functional ceramic applications.
Its structural integrity, confirmed by its position on the convex hull, suggests high potential for stability in demanding environments. This compound serves as a critical member of the oxide-ion conductor class, providing researchers with insights into how silicate and zirconate frameworks contribute to stable, insulating architectures.
Key Properties
Cross-validated computational properties for Ca12O36Si8Zr4, 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 Ca12O36Si8Zr4, 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 | 4.49 | 0.0000 | -8.202 | 3.38 |
| No. 0 | unknown | — | — | — | 0.87 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Ca12O36Si8Zr4 is used.
Frequently Asked Questions
Common questions about Ca12O36Si8Zr4, answered from cross-validated data.
What is Ca12O36Si8Zr4?
Ca12O36Si8Zr4 is a stable, insulating complex oxide that serves as a specialized member of the fluorite-related materials family.
What is Ca12O36Si8Zr4 used for?
What is the band gap of Ca12O36Si8Zr4?
Is Ca12O36Si8Zr4 a metal, semiconductor, or insulator?
Is Ca12O36Si8Zr4 thermodynamically stable?
What is the crystal structure of Ca12O36Si8Zr4?
What is the density of Ca12O36Si8Zr4?
How many polymorphs of Ca12O36Si8Zr4 are known?
What elements does Ca12O36Si8Zr4 contain?
Where does the data for Ca12O36Si8Zr4 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the fluorite-related class, Ca12O36Si8Zr4 occupies a distinct niche compared to more traditional zirconates like CaZrO3 or La2Zr2O7. While many of its siblings are primarily investigated for their ionic conductivity, this silicate-zirconate combination emphasizes structural stability and insulating character, distinguishing it from the more common pyrochlore or fluorite structures found in Y2Zr2O7 or Sm2Zr2O7.
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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