Ca3F6Sn
Ca3F6Sn is a semiconducting ternary fluoride compound composed of calcium, fluorine, and tin.
About Ca3F6Sn
Ca3F6Sn is a complex ternary fluoride incorporating calcium, fluorine, and tin. As a semiconducting material, it represents an interesting subject for solid-state chemistry studies, particularly regarding the coordination environments of its constituent elements.
While the compound is currently identified as being above the thermodynamic hull, its existence across multiple structural databases highlights its significance in computational materials science. It serves as an intriguing candidate for researchers investigating novel fluoride-based semiconductors.
Key Properties
Cross-validated computational properties for Ca3F6Sn, 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 Ca3F6Sn, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.3858 | -5.566 | 3.10 |
| P-1 (No. 2) | triclinic | 0.00 | 0.5426 | -5.409 | 2.37 |
| P-1 (No. 2) | triclinic | 0.15 | 0.5663 | -5.385 | 2.47 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 3.16 |
Applications
Where Ca3F6Sn is used.
Frequently Asked Questions
Common questions about Ca3F6Sn, answered from cross-validated data.
What is Ca3F6Sn?
Ca3F6Sn is a semiconducting ternary fluoride compound composed of calcium, fluorine, and tin.
What is Ca3F6Sn used for?
What is the band gap of Ca3F6Sn?
Is Ca3F6Sn a metal, semiconductor, or insulator?
Is Ca3F6Sn thermodynamically stable?
What is the crystal structure of Ca3F6Sn?
What is the density of Ca3F6Sn?
How many polymorphs of Ca3F6Sn are known?
What elements does Ca3F6Sn contain?
Where does the data for Ca3F6Sn come from?
How It Compares
As a unique ternary phase, Ca3F6Sn occupies a distinct position in materials research. Without direct structural siblings in this specific class, it stands as a specialized case study for how tin and calcium can be integrated into a fluoride framework to achieve semiconducting properties.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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