KAgF4
KAgF4 is a thermodynamically stable, semiconducting halide perovskite used in materials research for potential optoelectronic and photovoltaic applications.
About KAgF4
KAgF4 is a semiconducting halide perovskite that occupies a stable position on the convex hull. Its unique electronic character makes it an interesting subject for materials research, particularly in the context of developing robust inorganic semiconductors for optoelectronic devices.
The compound is recognized for its structural diversity, with multiple reported configurations across major materials databases. This data richness supports its role as a candidate for fundamental studies into the stability and performance of silver-based halide frameworks in energy-harvesting technologies.
Key Properties
Cross-validated computational properties for KAgF4, 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 KAgF4. 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 KAgF4, 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 | 1.74 | 0.0000 | -1.863 | — |
| I4/mcm (No. 140) | tetragonal | 1.74 | 0.0000 | -3.966 | 3.79 |
| — | — | 1.67 | 0.0000 | -1.971 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.75 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.67 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.82 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.44 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.58 |
Applications
Where KAgF4 is used.
Frequently Asked Questions
Common questions about KAgF4, answered from cross-validated data.
What is KAgF4?
KAgF4 is a thermodynamically stable, semiconducting halide perovskite used in materials research for potential optoelectronic and photovoltaic applications.
What is KAgF4 used for?
What is the band gap of KAgF4?
Is KAgF4 a metal, semiconductor, or insulator?
Is KAgF4 thermodynamically stable?
What is the crystal structure of KAgF4?
How many polymorphs of KAgF4 are known?
What elements does KAgF4 contain?
Where does the data for KAgF4 come from?
How It Compares
Within the halide perovskite photovoltaics class.
Within the broad class of halide perovskites, KAgF4 distinguishes itself from more conventional lead-based members like CsPbBr3 or tin-based variants such as CsSnI3 by utilizing a silver-based framework. While siblings like RbPbF3 are often studied for their structural symmetry, KAgF4 offers a different electronic profile, providing a unique alternative in the investigation of non-toxic or alternative metal-halide architectures for next-generation photovoltaics.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
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)
- 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)
- 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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