K3NaFeCl6
K3NaFeCl6 is a semiconducting quaternary chloride compound that is considered stable enough to be synthesized in a laboratory setting.
About K3NaFeCl6
K3NaFeCl6 is a complex quaternary chloride that exhibits semiconducting electronic properties. As a material positioned near the thermodynamic hull, it represents a stable structural arrangement that is considered a promising target for laboratory synthesis and characterization.
Given its composition of potassium, sodium, iron, and chlorine, this compound is of interest for researchers exploring halide-based materials. With multiple reported structural variations across databases, it serves as a significant subject for studies into the crystal chemistry of complex halide systems.
Key Properties
Cross-validated computational properties for K3NaFeCl6, 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 K3NaFeCl6. 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 K3NaFeCl6, 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. |
|---|---|---|---|---|---|
| — | — | 1.63 | 0.0082 | -1.807 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0102 | -1.699 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0111 | -4.127 | 2.27 |
| — | — | 0.00 | 0.0227 | -1.792 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0518 | -4.086 | 2.05 |
| C2/m (No. 12) | monoclinic | 0.25 | 0.0521 | -4.086 | 2.01 |
| — | — | 1.36 | 0.0555 | -1.760 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0765 | -1.632 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0773 | -1.632 | — |
| C2/c (No. 15) | monoclinic | 0.01 | 0.1854 | -3.953 | 1.81 |
| C2/m (No. 12) | monoclinic | 0.38 | 0.3175 | -3.820 | 1.77 |
| R-3c (No. 167) | trigonal | — | — | — | 2.40 |
Applications
Where K3NaFeCl6 is used.
Frequently Asked Questions
Common questions about K3NaFeCl6, answered from cross-validated data.
What is K3NaFeCl6?
K3NaFeCl6 is a semiconducting quaternary chloride compound that is considered stable enough to be synthesized in a laboratory setting.
What is K3NaFeCl6 used for?
What is the band gap of K3NaFeCl6?
Is K3NaFeCl6 a metal, semiconductor, or insulator?
Is K3NaFeCl6 thermodynamically stable?
What is the crystal structure of K3NaFeCl6?
How many polymorphs of K3NaFeCl6 are known?
What elements does K3NaFeCl6 contain?
Where does the data for K3NaFeCl6 come from?
How It Compares
As a unique quaternary halide, K3NaFeCl6 occupies a specialized niche within the broader landscape of iron-based chloride materials. It serves as a representative example of how alkali metal substitution can influence the stability and electronic behavior of complex halide frameworks.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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