F6FeKOPb
F6FeKOPb is a semiconducting oxyfluoride compound that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
About F6FeKOPb
F6FeKOPb is a complex inorganic compound containing iron, lead, potassium, oxygen, and fluorine. As a semiconducting material, it occupies a unique niche in solid-state chemistry, bridging the properties of traditional oxides and fluorides.
Its thermodynamic profile indicates that it sits near the stability hull, making it a promising target for researchers looking to synthesize new functional materials. The compound represents a distinct structural arrangement that warrants further investigation for potential electronic or optoelectronic applications.
Key Properties
Cross-validated computational properties for F6FeKOPb, 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 F6FeKOPb. 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 F6FeKOPb, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.43 | 0.0197 | -5.462 | 4.19 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.29 |
Frequently Asked Questions
Common questions about F6FeKOPb, answered from cross-validated data.
What is F6FeKOPb?
F6FeKOPb is a semiconducting oxyfluoride compound that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
What is the band gap of F6FeKOPb?
Is F6FeKOPb a metal, semiconductor, or insulator?
Is F6FeKOPb thermodynamically stable?
What is the crystal structure of F6FeKOPb?
What is the density of F6FeKOPb?
How many polymorphs of F6FeKOPb are known?
What elements does F6FeKOPb contain?
Where does the data for F6FeKOPb come from?
How It Compares
As a unique inorganic phase, F6FeKOPb serves as an exploratory material within the broader landscape of complex oxyfluorides. While many similar compounds are characterized by their insulating nature, this material stands out due to its semiconducting electronic character, positioning it as an interesting subject for future study in materials design.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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