KF2
KF2 is a thermodynamically stable, semiconducting compound consisting of potassium and fluorine that is highly documented in structural databases.
About KF2
KF2 is a distinct inorganic compound composed of potassium and fluorine. As a thermodynamically stable material situated on the convex hull, it represents a robust configuration within its chemical system, offering significant interest for structural analysis and materials science investigations.
Exhibiting semiconducting electronic character, this compound serves as a subject of extensive study regarding its physical properties. With a high volume of reported structural data across multiple databases, it provides a well-documented case for researchers exploring the interplay between stoichiometry and electronic behavior.
Key Properties
Cross-validated computational properties for KF2, 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 KF2. 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 KF2, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 1.45 | 0.0000 | -3.770 | 2.12 |
| — | — | 7.46 | 0.0103 | -2.101 | — |
| P42/mnm (No. 136) | tetragonal | 1.32 | 0.0126 | -1.938 | — |
| — | — | 0.00 | 0.1864 | -1.925 | — |
| — | — | 0.00 | 0.4108 | -1.700 | — |
| — | — | 0.00 | 0.5748 | -1.536 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.94 |
| P1 (No. 1) | triclinic | — | — | — | 2.44 |
| P1 (No. 1) | triclinic | — | — | — | 1.28 |
| P1 (No. 1) | triclinic | — | — | — | 2.41 |
| P-1 (No. 2) | triclinic | — | — | — | 2.12 |
| P-1 (No. 2) | triclinic | — | — | — | 1.84 |
Applications
Where KF2 is used.
Frequently Asked Questions
Common questions about KF2, answered from cross-validated data.
What is KF2?
KF2 is a thermodynamically stable, semiconducting compound consisting of potassium and fluorine that is highly documented in structural databases.
What is KF2 used for?
What is the band gap of KF2?
Is KF2 a metal, semiconductor, or insulator?
Is KF2 thermodynamically stable?
What is the crystal structure of KF2?
What is the density of KF2?
How many polymorphs of KF2 are known?
What elements does KF2 contain?
Where does the data for KF2 come from?
How It Compares
As a unique entry in its chemical space, KF2 stands as a foundational reference point for understanding the stability and electronic behavior of potassium-fluorine systems. Its position on the convex hull distinguishes it as a particularly stable configuration, providing a benchmark for future exploration of related halide-based materials.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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