K3SbS3
This compound is a ternary thioantimonate consisting of potassium, antimony, and sulfur. It is primarily utilized in materials science research as a precursor for the synthesis of complex chalcogenide semiconductors and infrared optical materials.
KSSb
Overview
Key Properties
Cross-validated computational properties for K3SbS3, 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.
2.70 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for K3SbS3, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 2.70 | 0.0000 | -10.846 | 2.60 |
| P213 (No. 198) | — | — | — | — | — |
| P213 (No. 198) | Cubic | — | — | — | 2.56 |
| P213 (No. 198) | Cubic | — | — | — | 2.51 |
| P213 (No. 198) | Cubic | — | — | — | 2.58 |
Uses
Applications
Where K3SbS3 is used.
Semiconductor researchInfrared optical material synthesisSolid-state chemistry precursors
Reference
Frequently Asked Questions
Common questions about K3SbS3, answered from cross-validated data.
What is K3SbS3?
This compound is a ternary thioantimonate consisting of potassium, antimony, and sulfur. It is primarily utilized in materials science research as a precursor for the synthesis of complex chalcogenide semiconductors and infrared optical materials.
What is K3SbS3 used for?
K3SbS3 is used in semiconductor research, infrared optical material synthesis, and solid-state chemistry precursors.
What is the band gap of K3SbS3?
K3SbS3 has a DFT-computed band gap of 2.70 eV across 5 reported structures.
Is K3SbS3 a metal, semiconductor, or insulator?
With a band gap up to 2.70 eV it is a semiconductor.
Is K3SbS3 thermodynamically stable?
Yes — K3SbS3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of K3SbS3?
The lowest-energy reported polymorph of K3SbS3 is cubic symmetry, space group P213 (No. 198).
What is the density of K3SbS3?
The computed density of the ground-state structure of K3SbS3 is 2.60 g/cm³.
How many polymorphs of K3SbS3 are known?
5 structures of K3SbS3 are reported across 3 databases, spanning 1 distinct space group.
What elements does K3SbS3 contain?
K3SbS3 contains K, S, and Sb (3 elements).
Where does the data for K3SbS3 come from?
K3SbS3 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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