As2K6Nb4Se22
As2K6Nb4Se22 is a thermodynamically stable, semiconducting quaternary chalcogenide composed of arsenic, potassium, niobium, and selenium.
About As2K6Nb4Se22
As2K6Nb4Se22 is a complex quaternary chalcogenide that exhibits semiconducting electronic behavior. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a robust candidate for fundamental studies in solid-state chemistry.
This material is characterized by its intricate structural arrangement involving arsenic, potassium, niobium, and selenium. Its stability and electronic nature suggest potential utility in specialized electronic or optoelectronic applications where specific band characteristics are required.
Key Properties
Cross-validated computational properties for As2K6Nb4Se22, 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 As2K6Nb4Se22, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.18 | 0.0000 | -4.947 | 4.08 |
| — | — | — | — | — | 2.70 |
| Cc (No. 9) | — | — | — | — | — |
Applications
Where As2K6Nb4Se22 is used.
Frequently Asked Questions
Common questions about As2K6Nb4Se22, answered from cross-validated data.
What is As2K6Nb4Se22?
As2K6Nb4Se22 is a thermodynamically stable, semiconducting quaternary chalcogenide composed of arsenic, potassium, niobium, and selenium.
What is As2K6Nb4Se22 used for?
What is the band gap of As2K6Nb4Se22?
Is As2K6Nb4Se22 a metal, semiconductor, or insulator?
Is As2K6Nb4Se22 thermodynamically stable?
What is the crystal structure of As2K6Nb4Se22?
What is the density of As2K6Nb4Se22?
How many polymorphs of As2K6Nb4Se22 are known?
What elements does As2K6Nb4Se22 contain?
Where does the data for As2K6Nb4Se22 come from?
How It Compares
As a unique quaternary compound, As2K6Nb4Se22 represents a specialized structural motif within the broader landscape of complex chalcogenides. Unlike simpler binary or ternary systems, its multi-element composition allows for a highly tunable electronic environment, positioning it as a distinct subject for structural analysis and materials design.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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