CsCu3S2
CsCu3S2 is a stable, semiconducting ternary sulfide compound composed of cesium, copper, and sulfur.
About CsCu3S2
CsCu3S2 is a ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its semiconducting nature makes it a subject of interest for researchers investigating the electronic properties of complex copper-based sulfide systems. The compound is characterized by its distinct structural arrangement of cesium, copper, and sulfur atoms. Given its stability, it serves as a reliable model for studying phase formation and electronic transport in copper-rich sulfide materials.
Key Properties
Cross-validated computational properties for CsCu3S2, 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 CsCu3S2. 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 CsCu3S2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.68 | 0.0000 | -12.899 | 3.96 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.87 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.93 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.97 |
| No. 0 | unknown | — | — | — | 1.89 |
Applications
Where CsCu3S2 is used.
Frequently Asked Questions
Common questions about CsCu3S2, answered from cross-validated data.
What is CsCu3S2?
CsCu3S2 is a stable, semiconducting ternary sulfide compound composed of cesium, copper, and sulfur.
What is CsCu3S2 used for?
What is the band gap of CsCu3S2?
Is CsCu3S2 a metal, semiconductor, or insulator?
Is CsCu3S2 thermodynamically stable?
What is the crystal structure of CsCu3S2?
What is the density of CsCu3S2?
How many polymorphs of CsCu3S2 are known?
What elements does CsCu3S2 contain?
Where does the data for CsCu3S2 come from?
How It Compares
As a stable ternary chalcogenide, CsCu3S2 occupies a unique position in materials research, serving as a foundational example of how alkali metals can stabilize copper-sulfide frameworks. It provides a benchmark for understanding the structural and electronic behavior of complex sulfides where copper maintains a specific coordination environment within the lattice.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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