K4NaCl5
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 mineralogy as a structural variant within halide systems.
ClKNa
Overview
Key Properties
Cross-validated computational properties for K4NaCl5, 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.
4.55–4.98 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.
0.019 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.
19
3 databases, 5 space groups
Crystallography
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 | 4.98 | 0.0188 | -7.969 | 2.03 |
| C2/m (No. 12) | monoclinic | 4.96 | 0.0218 | -7.966 | 2.03 |
| I4/m (No. 87) | tetragonal | 4.87 | 0.0238 | -7.964 | 2.01 |
| Immm (No. 71) | orthorhombic | 4.98 | 0.0239 | -7.964 | 2.01 |
| I4/mmm (No. 139) | tetragonal | 4.55 | 0.0292 | -7.959 | 2.00 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.98 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.02 |
| I4/m (No. 87) | Tetragonal | — | — | — | 1.97 |
| Immm (No. 71) | Orthorhombic | — | — | — | 1.98 |
| Immm (No. 71) | Orthorhombic | — | — | — | 1.94 |
| I4/m (No. 87) | Tetragonal | — | — | — | 2.01 |
Uses
Applications
Where K4NaCl5 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about K4NaCl5, answered from cross-validated data.
What is K4NaCl5?
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 mineralogy as a structural variant within halide systems.
More questions
What is K4NaCl5 used for?
K4NaCl5 is used in materials science research and solid-state chemistry studies.
What is the band gap of K4NaCl5?
K4NaCl5 has a DFT-computed band gap of 4.55–4.98 eV across 19 reported structures.
Is K4NaCl5 a metal, semiconductor, or insulator?
With a wide band gap up to 4.98 eV it is an insulator / wide-band-gap material.
Is K4NaCl5 thermodynamically stable?
K4NaCl5 has a lowest energy above hull of 0.019 eV/atom (near hull (likely stable)).
What is the crystal structure of K4NaCl5?
The lowest-energy reported polymorph of K4NaCl5 is trigonal symmetry, space group R-3m (No. 166).
What is the density of K4NaCl5?
The computed density of the ground-state structure of K4NaCl5 is 2.03 g/cm³.
How many polymorphs of K4NaCl5 are known?
19 structures of K4NaCl5 are reported across 3 databases, spanning 5 distinct space groups.
What elements does K4NaCl5 contain?
K4NaCl5 contains Cl, K, and Na (3 elements).
Where does the data for K4NaCl5 come from?
K4NaCl5 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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