KBiF6
KBiF6 is a stable, semiconducting halide perovskite material used in the study of advanced optoelectronic and photovoltaic technologies.
About KBiF6
KBiF6 is a semiconducting member of the halide perovskite class, distinguished by its thermodynamic stability on the convex hull. Its structural versatility is evidenced by numerous reported configurations across multiple databases, marking it as a significant subject for materials research.
This compound plays a vital role in the exploration of lead-free perovskite alternatives. By leveraging its stable electronic character, researchers utilize KBiF6 to investigate the fundamental physics of halide frameworks and their potential integration into advanced optoelectronic devices.
Key Properties
Cross-validated computational properties for KBiF6, 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 KBiF6. 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 KBiF6, 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. |
|---|---|---|---|---|---|
| Ia-3 (No. 206) | cubic | 2.73 | 0.0000 | -4.588 | 4.41 |
| — | — | 2.72 | 0.0000 | -2.408 | — |
| P42/mcm (No. 132) | tetragonal | 2.56 | 0.0000 | -2.277 | — |
| P42/mcm (No. 132) | tetragonal | 2.71 | 0.0025 | -4.586 | 4.31 |
| P-4c2 (No. 116) | tetragonal | 2.63 | 0.0051 | -4.583 | 4.00 |
| P42/mcm (No. 132) | tetragonal | 2.55 | 0.0058 | -2.271 | — |
| P42/mcm (No. 132) | tetragonal | 2.53 | 0.0146 | -2.262 | — |
| P-4c2 (No. 116) | tetragonal | — | — | — | 4.34 |
| Ia-3 (No. 206) | cubic | — | — | — | 4.35 |
| P42/mcm (No. 132) | tetragonal | — | — | — | 4.07 |
| P42/mcm (No. 132) | tetragonal | — | — | — | 3.95 |
| Ia-3 (No. 206) | cubic | — | — | — | 4.02 |
Applications
Where KBiF6 is used.
Frequently Asked Questions
Common questions about KBiF6, answered from cross-validated data.
What is KBiF6?
KBiF6 is a stable, semiconducting halide perovskite material used in the study of advanced optoelectronic and photovoltaic technologies.
What is KBiF6 used for?
What is the band gap of KBiF6?
Is KBiF6 a metal, semiconductor, or insulator?
Is KBiF6 thermodynamically stable?
What is the crystal structure of KBiF6?
What is the density of KBiF6?
How many polymorphs of KBiF6 are known?
What elements does KBiF6 contain?
Where does the data for KBiF6 come from?
How It Compares
Within the halide perovskite photovoltaics class.
Within the diverse landscape of halide perovskites, KBiF6 distinguishes itself through its robust thermodynamic stability compared to more volatile members like CsSnI3. While CsPbBr3 remains the benchmark for performance in this class, KBiF6 offers a unique structural profile that contrasts with the varied coordination environments found in compounds like RbPbF3.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
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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