KNa4Cl5
This compound is a complex halide salt composed of potassium, sodium, and chlorine. It is primarily studied in the context of solid-state chemistry and materials science research regarding halide-based ionic conductors.
ClKNa
Overview
Key Properties
Cross-validated computational properties for KNa4Cl5, 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.
4.57–4.95 eV
Range across DFT structures
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.
0.014 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for KNa4Cl5, 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 | 4.95 | 0.0141 | -7.155 | 2.18 |
| C2/m (No. 12) | monoclinic | 4.90 | 0.0207 | -7.149 | 2.16 |
| Immm (No. 71) | orthorhombic | 4.92 | 0.0253 | -7.144 | 2.15 |
| I4/mmm (No. 139) | tetragonal | 4.57 | 0.0351 | -7.134 | 2.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.05 |
| R-3m (No. 166) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.10 |
| I4/mmm (No. 139) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Immm (No. 71) | Orthorhombic | — | — | — | 2.09 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.14 |
| Immm (No. 71) | Orthorhombic | — | — | — | 2.04 |
Uses
Applications
Where KNa4Cl5 is used.
Solid-state electrolyte researchMaterials science experimentationIonic conductivity studies
Reference
Frequently Asked Questions
Common questions about KNa4Cl5, answered from cross-validated data.
What is KNa4Cl5?
This compound is a complex halide salt composed of potassium, sodium, and chlorine. It is primarily studied in the context of solid-state chemistry and materials science research regarding halide-based ionic conductors.
More questions
What is KNa4Cl5 used for?
KNa4Cl5 is used in solid-state electrolyte research, materials science experimentation, and ionic conductivity studies.
What is the band gap of KNa4Cl5?
KNa4Cl5 has a DFT-computed band gap of 4.57–4.95 eV across 13 reported structures.
Is KNa4Cl5 a metal, semiconductor, or insulator?
With a wide band gap up to 4.95 eV it is an insulator / wide-band-gap material.
Is KNa4Cl5 thermodynamically stable?
KNa4Cl5 has a lowest energy above hull of 0.014 eV/atom (near hull (likely stable)).
What is the crystal structure of KNa4Cl5?
The lowest-energy reported polymorph of KNa4Cl5 is trigonal symmetry, space group R-3m (No. 166).
What is the density of KNa4Cl5?
The computed density of the ground-state structure of KNa4Cl5 is 2.18 g/cm³.
How many polymorphs of KNa4Cl5 are known?
13 structures of KNa4Cl5 are reported across 3 databases, spanning 4 distinct space groups.
What elements does KNa4Cl5 contain?
KNa4Cl5 contains Cl, K, and Na (3 elements).
Where does the data for KNa4Cl5 come from?
KNa4Cl5 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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