K4NaCl5
K4NaCl5 is a wide-band-gap insulating salt composed of potassium, sodium, and chlorine that is considered potentially synthesizable due to its favorable thermodynamic stability.
About K4NaCl5
K4NaCl5 is a complex chloride compound characterized by its wide-band-gap insulating electronic structure. Its composition, involving potassium, sodium, and chlorine, suggests a highly ionic nature typical of alkali halide derivatives. The material is categorized as near-hull in thermodynamic stability, indicating it is a promising candidate for synthesis and experimental investigation.
Due to its insulating properties and structural complexity, this compound serves as a subject of interest for researchers exploring halide-based solid-state chemistry. With numerous reported structures across multiple databases, it represents a significant, though specialized, entry in the landscape of inorganic chloride materials.
Key Properties
Cross-validated computational properties for K4NaCl5, aggregated across 2 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 K4NaCl5. 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 K4NaCl5, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 5.05 | 0.0000 | -2.064 | — |
| I4/m (No. 87) | tetragonal | 5.05 | 0.0052 | -2.059 | — |
| I4/mmm (No. 139) | tetragonal | 4.93 | 0.0106 | -2.054 | — |
| R-3m (No. 166) | trigonal | 4.98 | 0.0120 | -3.717 | 2.03 |
| C2/m (No. 12) | monoclinic | 4.97 | 0.0149 | -3.714 | 2.03 |
| I4/m (No. 87) | tetragonal | 4.88 | 0.0159 | -3.713 | 2.01 |
| Immm (No. 71) | orthorhombic | 4.98 | 0.0160 | -3.713 | 2.01 |
| I4/mmm (No. 139) | tetragonal | 4.55 | 0.0200 | -3.709 | 2.00 |
| C2/m (No. 12) | monoclinic | 5.25 | 0.0203 | -2.044 | — |
| Immm (No. 71) | orthorhombic | 5.19 | 0.0222 | -2.042 | — |
| I4/m (No. 87) | tetragonal | — | — | — | 2.01 |
| I4/m (No. 87) | tetragonal | — | — | — | 1.97 |
Applications
Where K4NaCl5 is used.
Frequently Asked Questions
Common questions about K4NaCl5, answered from cross-validated data.
What is K4NaCl5?
K4NaCl5 is a wide-band-gap insulating salt composed of potassium, sodium, and chlorine that is considered potentially synthesizable due to its favorable thermodynamic stability.
What is K4NaCl5 used for?
What is the band gap of K4NaCl5?
Is K4NaCl5 a metal, semiconductor, or insulator?
Is K4NaCl5 thermodynamically stable?
What is the crystal structure of K4NaCl5?
How many polymorphs of K4NaCl5 are known?
What elements does K4NaCl5 contain?
Where does the data for K4NaCl5 come from?
How It Compares
As a unique stoichiometry within the broader family of alkali metal chlorides, K4NaCl5 occupies a distinct position where it balances structural complexity with thermodynamic feasibility. Unlike simpler binary halides, this compound demonstrates how multi-cation arrangements can stabilize specific crystalline configurations that remain accessible for synthesis.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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