K2NiF4
K2NiF4 is a stable, insulating fluoride compound often used as a model system in advanced solid-state research.
About K2NiF4
K2NiF4 is a structurally distinct fluoride compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a wide band gap, classifying it as a robust insulator under ambient conditions.
This material is of significant interest in materials science due to its well-documented structural variations. Researchers frequently utilize this compound to study fundamental magnetic and electronic interactions within insulating crystalline lattices.
Key Properties
Cross-validated computational properties for K2NiF4, 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 K2NiF4. 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 K2NiF4, 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/mmm (No. 139) | tetragonal | 3.67 | 0.0000 | -4.978 | 3.40 |
| — | — | 0.57 | 0.0000 | -2.563 | — |
| I4/mmm (No. 139) | tetragonal | 0.42 | 0.0040 | -2.505 | — |
| — | — | 0.86 | 0.0726 | -2.490 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.35 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.23 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.38 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.37 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.37 |
Applications
Where K2NiF4 is used.
Frequently Asked Questions
Common questions about K2NiF4, answered from cross-validated data.
What is K2NiF4?
K2NiF4 is a stable, insulating fluoride compound often used as a model system in advanced solid-state research.
What is K2NiF4 used for?
What is the band gap of K2NiF4?
Is K2NiF4 a metal, semiconductor, or insulator?
Is K2NiF4 thermodynamically stable?
What is the crystal structure of K2NiF4?
What is the density of K2NiF4?
How many polymorphs of K2NiF4 are known?
What elements does K2NiF4 contain?
Where does the data for K2NiF4 come from?
How It Compares
As a standalone representative of its specific fluoride architecture, K2NiF4 serves as a primary reference point for understanding the stability and electronic behavior of related layered perovskite-type 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)
- 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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