KNbCl6
KNbCl6 is a thermodynamically stable, semiconducting halide compound characterized by its well-defined structural framework.
About KNbCl6
KNbCl6 is a complex halide compound that sits securely on the thermodynamic convex hull, indicating robust structural stability. As a semiconducting material, it offers unique electronic properties that make it a subject of interest for fundamental solid-state research and potential electronic applications.
With multiple reported structures across major databases, this compound is well-documented for its compositional variety. Its stable nature provides a reliable platform for investigating the interplay between niobium and chlorine coordination in halide-based frameworks.
Key Properties
Cross-validated computational properties for KNbCl6, 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.
Reported Structures
Lowest-energy structures reported for KNbCl6, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 2.37 | 0.0000 | -10.057 | 2.32 |
| P21 (No. 4) | monoclinic | 2.21 | 0.0000 | -4.683 | 2.05 |
| F-43m (No. 216) | cubic | 2.02 | 0.0001 | -10.057 | 2.32 |
| R3m (No. 160) | trigonal | 2.23 | 0.0014 | -4.682 | 2.32 |
| Pmn21 (No. 31) | orthorhombic | 2.21 | 0.0014 | -4.682 | 2.00 |
| P21/c (No. 14) | monoclinic | 1.92 | 0.0028 | -4.680 | 2.43 |
| F-43m (No. 216) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 2.01 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.11 |
| R3m (No. 160) | Trigonal | — | — | — | 2.04 |
| R3m (No. 160) | Trigonal | — | — | — | 2.04 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.09 |
Applications
Where KNbCl6 is used.
Frequently Asked Questions
Common questions about KNbCl6, answered from cross-validated data.
What is KNbCl6?
KNbCl6 is a thermodynamically stable, semiconducting halide compound characterized by its well-defined structural framework.
What is KNbCl6 used for?
What is the band gap of KNbCl6?
Is KNbCl6 a metal, semiconductor, or insulator?
Is KNbCl6 thermodynamically stable?
What is the crystal structure of KNbCl6?
What is the density of KNbCl6?
How many polymorphs of KNbCl6 are known?
What elements does KNbCl6 contain?
Where does the data for KNbCl6 come from?
How It Compares
As a distinct halide compound, KNbCl6 serves as a representative example of stable niobium-based halides, occupying a unique position in the landscape of inorganic materials where structural integrity is paramount.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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