K3SbSe4
K3SbSe4 is a stable, semiconducting ternary chalcogenide used in materials science research for its potential thermoelectric properties.
About K3SbSe4
K3SbSe4 is a semiconducting compound belonging to the broader family of chalcogenide materials. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural configuration within the potassium-antimony-selenium system, offering researchers a reliable platform for studying electronic transport properties.
This material is of significant interest in the field of thermoelectric research, where the precise control of charge carriers in semiconducting frameworks is essential. Its stability and structural characteristics make it a subject of investigation for potential applications in energy conversion technologies where efficient heat-to-electricity transformation is required.
Key Properties
Cross-validated computational properties for K3SbSe4, aggregated across 5 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of K3SbSe4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for K3SbSe4, 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. |
|---|---|---|---|---|---|
| — | — | 1.55 | 0.0000 | -0.871 | — |
| R3c (No. 161) | trigonal | 1.43 | 0.0000 | -3.775 | 3.53 |
| R3c (No. 161) | trigonal | 1.22 | 0.0000 | -0.924 | — |
| — | — | 1.68 | 0.0006 | -0.870 | — |
| R3c (No. 161) | trigonal | — | — | — | 3.46 |
| R3c (No. 161) | trigonal | — | — | — | 3.63 |
| R3c (No. 161) | trigonal | — | — | — | 3.48 |
| R3c (No. 161) | trigonal | — | — | — | 3.37 |
Applications
Where K3SbSe4 is used.
Frequently Asked Questions
Common questions about K3SbSe4, answered from cross-validated data.
What is K3SbSe4?
K3SbSe4 is a stable, semiconducting ternary chalcogenide used in materials science research for its potential thermoelectric properties.
What is K3SbSe4 used for?
What is the band gap of K3SbSe4?
Is K3SbSe4 a metal, semiconductor, or insulator?
Is K3SbSe4 thermodynamically stable?
What is the crystal structure of K3SbSe4?
What is the density of K3SbSe4?
How many polymorphs of K3SbSe4 are known?
What elements does K3SbSe4 contain?
Where does the data for K3SbSe4 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Unlike the well-known binary chalcogenides such as Bi2Te3 or Sb2Se3, which are frequently utilized as foundational thermoelectric materials, K3SbSe4 features a more complex ternary stoichiometry that influences its electronic behavior. While siblings like KSbSe2 share similar elemental constituents, K3SbSe4 occupies a unique position in the chemical space, offering distinct structural motifs that differentiate it from the more traditional binary and pseudo-binary systems like Ge2Sb2Te5.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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