CaSnF4
CaSnF4 is a metastable, insulating fluoride compound composed of calcium, tin, and fluorine.
About CaSnF4
CaSnF4 is a complex fluoride compound characterized by its insulating electronic nature and wide band gap. As a metastable material, it represents a unique structural arrangement of calcium, tin, and fluorine atoms that requires specific conditions for synthesis and stabilization.
This compound is primarily of interest in fundamental materials science, where its structural diversity—evidenced by multiple reported configurations—makes it a subject of study for understanding fluoride-based lattice dynamics. Its role is largely defined by its potential as a specialized inorganic solid.
Key Properties
Cross-validated computational properties for CaSnF4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaSnF4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CaSnF4, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 4.01 | 0.0368 | -3.250 | — |
| P4/mmm (No. 123) | tetragonal | 3.50 | 0.0461 | -5.631 | 4.21 |
| — | — | 3.01 | 0.1237 | -3.257 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.36 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.37 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.21 |
Applications
Where CaSnF4 is used.
Frequently Asked Questions
Common questions about CaSnF4, answered from cross-validated data.
What is CaSnF4?
CaSnF4 is a metastable, insulating fluoride compound composed of calcium, tin, and fluorine.
What is CaSnF4 used for?
What is the band gap of CaSnF4?
Is CaSnF4 a metal, semiconductor, or insulator?
Is CaSnF4 thermodynamically stable?
What is the crystal structure of CaSnF4?
How many polymorphs of CaSnF4 are known?
What elements does CaSnF4 contain?
Where does the data for CaSnF4 come from?
How It Compares
As a distinct fluoride compound, CaSnF4 occupies a niche position in materials research. Without direct structural siblings in this specific grouping, it stands as a unique example of how tin and calcium can integrate into a fluoride framework to create a metastable, wide-gap insulating system.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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