Ca4Cu2Fe2O6S2
Ca4Cu2Fe2O6S2 is a metastable, semiconducting oxychalcogenide compound featuring a complex arrangement of copper and iron within a layered structure.
About Ca4Cu2Fe2O6S2
Ca4Cu2Fe2O6S2 is a complex oxychalcogenide compound belonging to the broader family of cuprate-related materials. Its structure incorporates both oxygen and sulfur anions, which significantly influences its electronic properties and distinguishes it from simpler binary copper oxides.
As a metastable phase, this compound represents a specialized niche in solid-state chemistry. It is primarily studied for its unique structural arrangement, which offers insights into how transition metal coordination environments can be tuned within layered cuprate frameworks.
Key Properties
Cross-validated computational properties for Ca4Cu2Fe2O6S2, 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.
Reported Structures
Lowest-energy structures reported for Ca4Cu2Fe2O6S2, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.68 | 0.0673 | -6.563 | 4.15 |
| P4/nmm (No. 129) | — | — | — | — | — |
| — | — | — | — | — | 4.15 |
Applications
Where Ca4Cu2Fe2O6S2 is used.
Frequently Asked Questions
Common questions about Ca4Cu2Fe2O6S2, answered from cross-validated data.
What is Ca4Cu2Fe2O6S2?
Ca4Cu2Fe2O6S2 is a metastable, semiconducting oxychalcogenide compound featuring a complex arrangement of copper and iron within a layered structure.
What is Ca4Cu2Fe2O6S2 used for?
What is the band gap of Ca4Cu2Fe2O6S2?
Is Ca4Cu2Fe2O6S2 a metal, semiconductor, or insulator?
Is Ca4Cu2Fe2O6S2 thermodynamically stable?
What is the crystal structure of Ca4Cu2Fe2O6S2?
What is the density of Ca4Cu2Fe2O6S2?
How many polymorphs of Ca4Cu2Fe2O6S2 are known?
What elements does Ca4Cu2Fe2O6S2 contain?
Where does the data for Ca4Cu2Fe2O6S2 come from?
How It Compares
Within the cuprate superconductors class.
Unlike the prototypical high-temperature superconducting cuprate La2CuO4 or the simpler CaCuO2, Ca4Cu2Fe2O6S2 incorporates iron into its lattice, shifting its electronic character toward semiconducting behavior rather than the metallic or superconducting states often sought in this class.
Related Compounds
Other Cuprate Superconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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