Cs6Hf4P10S36
Cs6Hf4P10S36 is a thermodynamically stable, semiconducting quaternary chalcophosphate used in advanced materials research.
About Cs6Hf4P10S36
Cs6Hf4P10S36 is a complex quaternary chalcophosphate that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of cesium, hafnium, phosphorus, and sulfur atoms. Its structural integrity makes it a significant subject for researchers investigating novel inorganic semiconductors with tailored electronic properties. The material is primarily utilized in solid-state chemistry research, where its specific atomic configuration is studied to understand the relationship between composition and semiconducting performance. Its stability suggests potential for integration into specialized electronic or optoelectronic frameworks where structural reliability is paramount.
Key Properties
Cross-validated computational properties for Cs6Hf4P10S36, 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 Cs6Hf4P10S36, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 2.14 | 0.0000 | -13.626 | 3.02 |
| Cc (No. 9) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.79 |
Applications
Where Cs6Hf4P10S36 is used.
Frequently Asked Questions
Common questions about Cs6Hf4P10S36, answered from cross-validated data.
What is Cs6Hf4P10S36?
Cs6Hf4P10S36 is a thermodynamically stable, semiconducting quaternary chalcophosphate used in advanced materials research.
What is Cs6Hf4P10S36 used for?
What is the band gap of Cs6Hf4P10S36?
Is Cs6Hf4P10S36 a metal, semiconductor, or insulator?
Is Cs6Hf4P10S36 thermodynamically stable?
What is the crystal structure of Cs6Hf4P10S36?
What is the density of Cs6Hf4P10S36?
How many polymorphs of Cs6Hf4P10S36 are known?
What elements does Cs6Hf4P10S36 contain?
Where does the data for Cs6Hf4P10S36 come from?
How It Compares
As a member of the broader family of complex chalcophosphates, Cs6Hf4P10S36 stands out due to its thermodynamic stability and specific stoichiometry. While many materials in this class are explored for their tunable electronic properties, this compound is distinguished by its position on the convex hull, indicating a highly favorable energetic state compared to many other potential quaternary arrangements in this chemical space.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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