Cu2Hf2K2S6
Cu2Hf2K2S6 is a stable semiconducting quaternary sulfide material.
About Cu2Hf2K2S6
Cu2Hf2K2S6 is a complex quaternary sulfide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within the broader family of chalcogenide materials.
Its structural integrity and electronic properties make it a subject of interest for researchers investigating new pathways in semiconductor design. The compound is documented across multiple structural databases, reflecting its significance in fundamental materials science research.
Key Properties
Cross-validated computational properties for Cu2Hf2K2S6, 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 Cu2Hf2K2S6, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.76 | 0.0000 | -6.122 | 4.81 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 4.79 |
| — | — | — | — | — | 4.22 |
Applications
Where Cu2Hf2K2S6 is used.
Frequently Asked Questions
Common questions about Cu2Hf2K2S6, answered from cross-validated data.
What is Cu2Hf2K2S6?
Cu2Hf2K2S6 is a stable semiconducting quaternary sulfide material.
What is Cu2Hf2K2S6 used for?
What is the band gap of Cu2Hf2K2S6?
Is Cu2Hf2K2S6 a metal, semiconductor, or insulator?
Is Cu2Hf2K2S6 thermodynamically stable?
What is the crystal structure of Cu2Hf2K2S6?
What is the density of Cu2Hf2K2S6?
How many polymorphs of Cu2Hf2K2S6 are known?
What elements does Cu2Hf2K2S6 contain?
Where does the data for Cu2Hf2K2S6 come from?
How It Compares
As a distinct quaternary sulfide, Cu2Hf2K2S6 serves as a structural reference point for exploring the interplay between copper, hafnium, and sulfur in complex lattice environments. It exemplifies the stability achievable in multi-element sulfide systems, providing a baseline for understanding how such compositions maintain their phase integrity compared to simpler binary or ternary chalcogenides.
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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