CsK2Sb
CsK2Sb is a thermodynamically stable semiconducting material composed of cesium, potassium, and antimony.
About CsK2Sb
CsK2Sb is a ternary semiconducting compound composed of cesium, potassium, and antimony. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement that is of significant interest for fundamental materials research.
The material is characterized by its semiconducting electronic nature, which makes it a subject of study for applications requiring specific charge carrier behaviors. Its existence across multiple structural databases highlights its importance as a well-defined inorganic phase in solid-state chemistry.
Key Properties
Cross-validated computational properties for CsK2Sb, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CsK2Sb. 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 CsK2Sb, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 1.21 | 0.0000 | -0.532 | — |
| Fm-3m (No. 225) | cubic | 0.86 | 0.0000 | -16.269 | 3.45 |
| — | — | 1.02 | 0.0122 | -0.397 | — |
| — | — | 1.03 | 0.0124 | -0.397 | — |
| — | — | 1.02 | 0.0127 | -0.396 | — |
| — | — | 0.00 | 0.2028 | -0.206 | — |
| — | — | 0.00 | 0.2033 | -0.206 | — |
| — | — | 0.00 | 0.2804 | -0.129 | — |
Applications
Where CsK2Sb is used.
Frequently Asked Questions
Common questions about CsK2Sb, answered from cross-validated data.
What is CsK2Sb?
CsK2Sb is a thermodynamically stable semiconducting material composed of cesium, potassium, and antimony.
What is CsK2Sb used for?
What is the band gap of CsK2Sb?
Is CsK2Sb a metal, semiconductor, or insulator?
Is CsK2Sb thermodynamically stable?
What is the crystal structure of CsK2Sb?
How many polymorphs of CsK2Sb are known?
What elements does CsK2Sb contain?
Where does the data for CsK2Sb come from?
How It Compares
As a ternary antimonide, CsK2Sb serves as an important reference point for understanding the interplay between alkali metals and pnictogens, representing a stable building block for complex semiconducting architectures.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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