CaSnF6
CaSnF6 is a stable, wide-band-gap insulating fluoride compound composed of calcium, tin, and fluorine.
About CaSnF6
CaSnF6 is a complex fluoride compound characterized by its wide-band-gap insulating electronic profile. As a material that sits on the thermodynamic convex hull, it exhibits significant structural stability, making it a robust candidate for fundamental studies in solid-state chemistry.
Its unique composition of calcium, tin, and fluorine allows it to maintain structural integrity across various configurations. The existence of multiple reported structures highlights its versatility and interest within the research community for advanced material development.
Key Properties
Cross-validated computational properties for CaSnF6, 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 CaSnF6. 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 CaSnF6, 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. |
|---|---|---|---|---|---|
| — | — | 6.15 | 0.0000 | -3.373 | — |
| R-3 (No. 148) | trigonal | 5.49 | 0.0000 | -3.171 | — |
| R-3 (No. 148) | trigonal | 5.42 | 0.0000 | -5.590 | 3.19 |
| Fm-3m (No. 225) | cubic | 5.39 | 0.0013 | -5.589 | 3.02 |
| Fm-3m (No. 225) | cubic | 5.51 | 0.0186 | -3.152 | — |
| — | — | 5.03 | 0.1528 | -3.220 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.16 |
| R-3 (No. 148) | trigonal | — | — | — | 3.24 |
| R-3 (No. 148) | trigonal | — | — | — | 3.08 |
Frequently Asked Questions
Common questions about CaSnF6, answered from cross-validated data.
What is CaSnF6?
CaSnF6 is a stable, wide-band-gap insulating fluoride compound composed of calcium, tin, and fluorine.
What is the band gap of CaSnF6?
Is CaSnF6 a metal, semiconductor, or insulator?
Is CaSnF6 thermodynamically stable?
What is the crystal structure of CaSnF6?
How many polymorphs of CaSnF6 are known?
What elements does CaSnF6 contain?
Where does the data for CaSnF6 come from?
How It Compares
As a distinct fluoride-based compound, CaSnF6 represents a stable structural archetype within the broader landscape of complex inorganic fluorides. It serves as a foundational example of how alkaline earth and post-transition metal fluorides can form thermodynamically favored, insulating frameworks.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CaSnF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →