KF3
KF3 is a thermodynamically stable semiconducting compound that serves as a significant subject for structural and electronic materials research.
About KF3
KF3 is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, offering a stable foundation for further materials exploration.
Given its status as a data-rich material with numerous reported structures across multiple databases, this compound serves as an important subject for theoretical and experimental study. Its unique structural arrangement provides researchers with a valuable case study for understanding the interplay between potassium and fluorine in complex lattice geometries.
Key Properties
Cross-validated computational properties for KF3, 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 KF3. 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 KF3, 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. |
|---|---|---|---|---|---|
| — | — | 2.42 | 0.0000 | -1.710 | — |
| P212121 (No. 19) | orthorhombic | 0.09 | 0.0000 | -3.357 | 2.30 |
| P21 (No. 4) | monoclinic | 1.72 | 0.0119 | -5.308 | 2.52 |
| P212121 (No. 19) | orthorhombic | 1.73 | 0.0125 | -5.307 | 2.52 |
| — | — | 0.00 | 0.3675 | -1.342 | — |
| — | — | 0.00 | 0.3945 | -1.315 | — |
| — | — | 0.00 | 0.4081 | -1.302 | — |
| — | — | 0.00 | 0.4417 | -1.268 | — |
| Cm (No. 8) | monoclinic | 0.19 | 0.8783 | -0.585 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.66 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.86 |
| P-1 (No. 2) | triclinic | — | — | — | 1.70 |
Applications
Where KF3 is used.
Frequently Asked Questions
Common questions about KF3, answered from cross-validated data.
What is KF3?
KF3 is a thermodynamically stable semiconducting compound that serves as a significant subject for structural and electronic materials research.
What is KF3 used for?
What is the band gap of KF3?
Is KF3 a metal, semiconductor, or insulator?
Is KF3 thermodynamically stable?
What is the crystal structure of KF3?
What is the density of KF3?
How many polymorphs of KF3 are known?
What elements does KF3 contain?
Where does the data for KF3 come from?
Related Research
How It Compares
As a unique entry in its chemical space, KF3 occupies a specialized position where its stability and electronic properties distinguish it from simpler binary halide configurations. It serves as a primary reference point for studying complex potassium-fluorine interactions.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
Analyze KF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →