K4Mo2O6S2
K4Mo2O6S2 is a metastable, wide-gap insulating material composed of potassium, molybdenum, oxygen, and sulfur.
About K4Mo2O6S2
K4Mo2O6S2 is a complex inorganic compound characterized by its insulating electronic nature and wide band gap. As a metastable phase, it represents a specific structural arrangement of potassium, molybdenum, oxygen, and sulfur that is of interest to researchers investigating novel chalcogenide-oxide materials. Its existence across multiple structural databases highlights its significance in the study of solid-state synthesis and phase stability. The compound serves as a model system for understanding the interplay between transition metal centers and mixed-anion environments in insulating frameworks. Its unique stoichiometry and bonding characteristics make it a subject of fundamental interest in materials science research.
Key Properties
Cross-validated computational properties for K4Mo2O6S2, 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 K4Mo2O6S2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 3.10 | 0.0717 | -6.473 | 2.80 |
| — | — | — | — | — | 1.85 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where K4Mo2O6S2 is used.
Frequently Asked Questions
Common questions about K4Mo2O6S2, answered from cross-validated data.
What is K4Mo2O6S2?
K4Mo2O6S2 is a metastable, wide-gap insulating material composed of potassium, molybdenum, oxygen, and sulfur.
What is K4Mo2O6S2 used for?
What is the band gap of K4Mo2O6S2?
Is K4Mo2O6S2 a metal, semiconductor, or insulator?
Is K4Mo2O6S2 thermodynamically stable?
What is the crystal structure of K4Mo2O6S2?
What is the density of K4Mo2O6S2?
How many polymorphs of K4Mo2O6S2 are known?
What elements does K4Mo2O6S2 contain?
Where does the data for K4Mo2O6S2 come from?
How It Compares
As a specialized inorganic compound, K4Mo2O6S2 occupies a niche position in materials research. Without direct structural siblings in its immediate class, it serves as an important reference point for exploring the stability limits of mixed-anion molybdenum frameworks and their potential for electronic applications.
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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