Ca2F8Zn2
Ca2F8Zn2 is a wide-band-gap insulating inorganic compound that is considered a likely candidate for experimental synthesis.
About Ca2F8Zn2
Ca2F8Zn2 is a complex inorganic compound composed of calcium, fluorine, and zinc. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable dielectric materials, with a structure that suggests significant potential for structural integrity in solid-state applications.
Its position near the thermodynamic hull indicates that it is a viable target for synthesis in laboratory settings. Given the multiple reported structural variations across databases, this material represents an interesting case study in the coordination chemistry of fluoride-based zinc systems.
Key Properties
Cross-validated computational properties for Ca2F8Zn2, 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 Ca2F8Zn2, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 5.12 | 0.0041 | -5.228 | 3.96 |
| I41/a (No. 88) | — | — | — | — | — |
| I41/a (No. 88) | — | — | — | — | — |
| — | — | — | — | — | 2.66 |
| — | — | — | — | — | 3.19 |
| — | — | — | — | — | 3.46 |
Applications
Where Ca2F8Zn2 is used.
Frequently Asked Questions
Common questions about Ca2F8Zn2, answered from cross-validated data.
What is Ca2F8Zn2?
Ca2F8Zn2 is a wide-band-gap insulating inorganic compound that is considered a likely candidate for experimental synthesis.
What is Ca2F8Zn2 used for?
What is the band gap of Ca2F8Zn2?
Is Ca2F8Zn2 a metal, semiconductor, or insulator?
Is Ca2F8Zn2 thermodynamically stable?
What is the crystal structure of Ca2F8Zn2?
What is the density of Ca2F8Zn2?
How many polymorphs of Ca2F8Zn2 are known?
What elements does Ca2F8Zn2 contain?
Where does the data for Ca2F8Zn2 come from?
How It Compares
As a unique inorganic phase, Ca2F8Zn2 occupies a specialized niche within the landscape of fluoride-based materials. While it currently stands as a distinct entry without direct structural siblings in this context, its insulating nature and favorable stability profile position it as a noteworthy subject for researchers exploring multi-element fluoride frameworks.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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