IK3S
This compound is a ternary inorganic salt composed of potassium, iodine, and sulfur. It is primarily studied in the context of solid-state chemistry and materials research for its structural properties.
IKS
Overview
Key Properties
Cross-validated computational properties for IK3S, 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.
1.04–1.37 eV
Range across DFT structures
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.
0.148 eV/atom
Best (lowest) across sources
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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for IK3S, 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. |
|---|---|---|---|---|---|
| P63cm (No. 185) | hexagonal | 1.37 | 0.1484 | -11.412 | 1.94 |
| P63cm (No. 185) | hexagonal | 1.04 | 0.1631 | -3.041 | 1.98 |
| — | — | — | — | — | 1.80 |
| — | — | — | — | — | — |
| — | — | — | — | — | 1.80 |
| — | — | — | — | — | — |
Uses
Applications
Where IK3S is used.
Solid-state chemistry researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about IK3S, answered from cross-validated data.
What is IK3S?
This compound is a ternary inorganic salt composed of potassium, iodine, and sulfur. It is primarily studied in the context of solid-state chemistry and materials research for its structural properties.
More questions
What is IK3S used for?
IK3S is used in solid-state chemistry research and materials science experimentation.
What is the band gap of IK3S?
IK3S has a DFT-computed band gap of 1.04–1.37 eV across 6 reported structures.
Is IK3S a metal, semiconductor, or insulator?
With a band gap up to 1.37 eV it is a semiconductor.
Is IK3S thermodynamically stable?
IK3S has a lowest energy above hull of 0.148 eV/atom (above hull).
What is the crystal structure of IK3S?
The lowest-energy reported polymorph of IK3S is hexagonal symmetry, space group P63cm (No. 185).
What is the density of IK3S?
The computed density of the ground-state structure of IK3S is 1.94 g/cm³.
How many polymorphs of IK3S are known?
6 structures of IK3S are reported across 3 databases, spanning 1 distinct space group.
What elements does IK3S contain?
IK3S contains I, K, and S (3 elements).
Where does the data for IK3S come from?
IK3S data is cross-referenced from materials_project, omat24, alexandria.
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).
- alexandria — Data from alexandria.
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