K2CuF4
K2CuF4 is a stable, semiconducting potassium copper fluoride compound frequently studied for its structural and electronic properties.
About K2CuF4
K2CuF4 is a thermodynamically stable inorganic compound composed of potassium, copper, and fluorine. As a semiconducting material, it occupies a significant position on the convex hull, indicating robust structural integrity under standard conditions.
With extensive documentation across multiple structural databases, this compound serves as a key subject for researchers investigating complex fluoride systems. Its unique electronic character makes it a valuable candidate for exploring fundamental solid-state phenomena and potential electronic applications.
Key Properties
Cross-validated computational properties for K2CuF4, 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 K2CuF4. 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 K2CuF4, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.38 | 0.0000 | -4.541 | 3.38 |
| I41/acd (No. 142) | tetragonal | 0.39 | 0.0000 | -4.541 | 3.37 |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0040 | -4.537 | 3.40 |
| — | — | 0.00 | 0.0100 | -2.488 | — |
| — | — | 0.00 | 0.0108 | -2.487 | — |
| Cmce (No. 64) | orthorhombic | 0.15 | 0.0110 | -2.458 | — |
| — | — | 0.00 | 0.0113 | -2.487 | — |
| — | — | 0.00 | 0.0121 | -2.486 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0122 | -2.457 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0150 | -4.526 | 3.42 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0553 | -2.414 | — |
| — | — | 0.00 | 0.0573 | -2.441 | — |
Applications
Where K2CuF4 is used.
Frequently Asked Questions
Common questions about K2CuF4, answered from cross-validated data.
What is K2CuF4?
K2CuF4 is a stable, semiconducting potassium copper fluoride compound frequently studied for its structural and electronic properties.
What is K2CuF4 used for?
What is the band gap of K2CuF4?
Is K2CuF4 a metal, semiconductor, or insulator?
Is K2CuF4 thermodynamically stable?
What is the crystal structure of K2CuF4?
What is the density of K2CuF4?
How many polymorphs of K2CuF4 are known?
What elements does K2CuF4 contain?
Where does the data for K2CuF4 come from?
How It Compares
As a distinct member of the fluoride-based material family, K2CuF4 stands out due to its high degree of structural characterization and proven thermodynamic stability. It represents a well-defined model system for studying the interplay between copper-based electronic states and halide coordination environments.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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