K8S22Ta4
K8S22Ta4 is a stable, semiconducting ternary sulfide containing potassium, sulfur, and tantalum.
About K8S22Ta4
K8S22Ta4 is a complex ternary sulfide composed of potassium, sulfur, and tantalum. As a thermodynamically stable compound residing on the convex hull, it represents a robust structural arrangement within its chemical system, offering predictable behavior for materials research.
This material exhibits semiconducting electronic characteristics, making it an intriguing candidate for electronic and optoelectronic investigations. Its presence across multiple structural databases highlights its significance as a well-defined phase in the study of chalcogenide chemistry.
Key Properties
Cross-validated computational properties for K8S22Ta4, 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 K8S22Ta4, 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 | 1.74 | 0.0000 | -5.596 | 3.07 |
| Pca21 (No. 29) | orthorhombic | 1.72 | 0.0128 | -5.583 | 3.26 |
| — | — | — | — | — | 2.19 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where K8S22Ta4 is used.
Frequently Asked Questions
Common questions about K8S22Ta4, answered from cross-validated data.
What is K8S22Ta4?
K8S22Ta4 is a stable, semiconducting ternary sulfide containing potassium, sulfur, and tantalum.
What is K8S22Ta4 used for?
What is the band gap of K8S22Ta4?
Is K8S22Ta4 a metal, semiconductor, or insulator?
Is K8S22Ta4 thermodynamically stable?
What is the crystal structure of K8S22Ta4?
What is the density of K8S22Ta4?
How many polymorphs of K8S22Ta4 are known?
What elements does K8S22Ta4 contain?
Where does the data for K8S22Ta4 come from?
How It Compares
As a distinct ternary sulfide, K8S22Ta4 serves as a foundational reference point for exploring the interplay between alkali metals and transition metal sulfides, providing a stable benchmark for future synthetic and theoretical studies in this chemical space.
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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