K3SO4F
K3SO4F is a wide-gap insulating inorganic compound that is theoretically stable enough to be a promising candidate for experimental synthesis.
About K3SO4F
K3SO4F is an inorganic compound characterized by its wide-band-gap insulating electronic nature. Its composition suggests a structural complexity that places it as a subject of interest for researchers investigating stable, non-conducting crystalline frameworks.
Due to its position near the thermodynamic hull, this material is considered a viable candidate for experimental synthesis. The existence of multiple reported structures across various databases highlights its significance as a target for structural characterization and materials discovery.
Key Properties
Cross-validated computational properties for K3SO4F, 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 K3SO4F. 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 K3SO4F, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 5.92 | 0.0000 | -2.214 | — |
| — | — | 5.86 | 0.0000 | -2.327 | — |
| I4/mcm (No. 140) | tetragonal | 5.23 | 0.0020 | -5.663 | 2.55 |
| P-43m (No. 215) | cubic | 4.95 | 0.0102 | -5.655 | 2.36 |
| P-43m (No. 215) | cubic | 5.10 | 0.0208 | -2.193 | — |
| — | — | 5.64 | 0.0208 | -2.306 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 2.69 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 2.60 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 2.55 |
| P-43m (No. 215) | cubic | — | — | — | 2.40 |
| P-43m (No. 215) | cubic | — | — | — | 2.36 |
| P-43m (No. 215) | cubic | — | — | — | 2.47 |
Applications
Where K3SO4F is used.
Frequently Asked Questions
Common questions about K3SO4F, answered from cross-validated data.
What is K3SO4F?
K3SO4F is a wide-gap insulating inorganic compound that is theoretically stable enough to be a promising candidate for experimental synthesis.
What is K3SO4F used for?
What is the band gap of K3SO4F?
Is K3SO4F a metal, semiconductor, or insulator?
Is K3SO4F thermodynamically stable?
What is the crystal structure of K3SO4F?
How many polymorphs of K3SO4F are known?
What elements does K3SO4F contain?
Where does the data for K3SO4F come from?
How It Compares
As a unique inorganic compound, K3SO4F represents a distinct structural arrangement within its chemical family. While it currently stands as a singular subject of study without direct siblings in this context, its stability profile suggests it could serve as a foundational reference point for future explorations of similar complex fluorinated sulfates.
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)
- 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)
- 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.
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