KNb2Cl11
KNb2Cl11 is a stable, semiconducting inorganic compound containing potassium, niobium, and chlorine.
About KNb2Cl11
KNb2Cl11 is a distinct inorganic compound composed of potassium, niobium, and chlorine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that has been identified across multiple independent material databases.
This semiconducting material is of interest to researchers investigating complex halide systems. Its electronic character and stable configuration make it a subject of study for those exploring the fundamental properties of niobium-based halides in solid-state chemistry.
Key Properties
Cross-validated computational properties for KNb2Cl11, 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 KNb2Cl11, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.12 | 0.0000 | -4.806 | 2.53 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.39 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.42 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.46 |
| P-1 (No. 2) | — | — | — | — | — |
Frequently Asked Questions
Common questions about KNb2Cl11, answered from cross-validated data.
What is KNb2Cl11?
KNb2Cl11 is a stable, semiconducting inorganic compound containing potassium, niobium, and chlorine.
What is the band gap of KNb2Cl11?
Is KNb2Cl11 a metal, semiconductor, or insulator?
Is KNb2Cl11 thermodynamically stable?
What is the crystal structure of KNb2Cl11?
What is the density of KNb2Cl11?
How many polymorphs of KNb2Cl11 are known?
What elements does KNb2Cl11 contain?
Where does the data for KNb2Cl11 come from?
How It Compares
As a unique inorganic halide, KNb2Cl11 serves as a foundational example of niobium-based complex salts. While it does not share its specific structural classification with other compounds in this context, its position on the convex hull establishes it as a reliable reference point for benchmarking the stability of similar ternary halide frameworks.
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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