Cu16S12Si2
Cu16S12Si2 is a metastable semiconducting compound formed from copper, sulfur, and silicon.
About Cu16S12Si2
Cu16S12Si2 is a complex ternary compound composed of copper, sulfur, and silicon. As a semiconducting material, it exhibits electronic properties that are of significant interest for fundamental research into multi-element chalcogenide systems.
This material is characterized as metastable, indicating that its formation and persistence depend on specific synthetic conditions. Its existence across multiple reported structures highlights the structural diversity inherent in this specific elemental combination.
Key Properties
Cross-validated computational properties for Cu16S12Si2, 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 Cu16S12Si2, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 0.83 | 0.0322 | -9.906 | 5.18 |
| — | — | — | — | — | 5.36 |
| Pmn21 (No. 31) | — | — | — | — | — |
| — | — | — | — | — | 5.14 |
| — | — | — | — | — | 5.14 |
| Pmn21 (No. 31) | — | — | — | — | — |
| Pmn21 (No. 31) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Cu16S12Si2, answered from cross-validated data.
What is Cu16S12Si2?
Cu16S12Si2 is a metastable semiconducting compound formed from copper, sulfur, and silicon.
What is the band gap of Cu16S12Si2?
Is Cu16S12Si2 a metal, semiconductor, or insulator?
Is Cu16S12Si2 thermodynamically stable?
What is the crystal structure of Cu16S12Si2?
What is the density of Cu16S12Si2?
How many polymorphs of Cu16S12Si2 are known?
What elements does Cu16S12Si2 contain?
Where does the data for Cu16S12Si2 come from?
How It Compares
As a unique ternary system, Cu16S12Si2 occupies a distinct niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding how copper-sulfur frameworks can be modified by the inclusion of silicon to tune electronic behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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