Cs3Sb
Cesium antimonide · Tricesium antimonide
Cs3Sb is a stable semiconducting material composed of cesium and antimony that is frequently studied for its optoelectronic properties.
About Cesium antimonide
Cesium antimonide is a thermodynamically stable binary compound that occupies a unique position on the convex hull. Its semiconducting nature makes it a subject of significant interest for researchers investigating the interplay between alkali metals and pnictogens.
With a diverse range of reported structural configurations, this material is highly data-rich. Its electronic behavior is central to its utility in specialized electronic devices where precise control over charge carrier properties is required.
Key Properties
Cross-validated computational properties for Cesium antimonide, 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 Cs3Sb. 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 Cs3Sb, 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 | 0.61 | 0.0000 | -25.758 | 4.37 |
| — | — | 0.20 | 0.0000 | -0.369 | — |
| — | — | 0.00 | 0.0034 | -0.366 | — |
| — | — | 0.82 | 0.0311 | -0.338 | — |
| — | — | 0.82 | 0.0314 | -0.337 | — |
| — | — | 0.00 | 0.0742 | -0.295 | — |
| — | — | 0.00 | 0.1072 | -0.262 | — |
| — | — | 0.00 | 0.1690 | -0.200 | — |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 2.82 |
| P1 (No. 1) | triclinic | — | — | — | 1.89 |
| P1 (No. 1) | triclinic | — | — | — | 1.93 |
| P1 (No. 1) | triclinic | — | — | — | 2.16 |
Applications
Where Cesium antimonide is used.
Frequently Asked Questions
Common questions about Cesium antimonide, answered from cross-validated data.
What is Cs3Sb?
Cs3Sb is a stable semiconducting material composed of cesium and antimony that is frequently studied for its optoelectronic properties.
What is Cs3Sb used for?
What is the band gap of Cs3Sb?
Is Cs3Sb a metal, semiconductor, or insulator?
Is Cs3Sb thermodynamically stable?
What is the crystal structure of Cs3Sb?
What is the density of Cs3Sb?
How many polymorphs of Cs3Sb are known?
What elements does Cs3Sb contain?
Where does the data for Cs3Sb come from?
How It Compares
As a standalone representative of its specific alkali-pnictide composition, Cs3Sb serves as a fundamental benchmark for understanding the electronic and structural trends within this class of semiconducting materials.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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