Cu12I12Se36
Cu12I12Se36 is a complex semiconducting compound containing copper, iodine, and selenium that is currently being investigated for its unique structural properties.
About Cu12I12Se36
Cu12I12Se36 is a complex inorganic material composed of copper, iodine, and selenium. As a semiconducting compound, it exhibits electronic properties that distinguish it from simple metallic or insulating phases, making it a subject of interest for fundamental structural studies.
Despite its existence in multiple reported structural configurations, the compound is characterized by a thermodynamic state that places it above the hull. This suggests that it may be metastable or difficult to synthesize under standard conditions, serving primarily as a target for advanced computational and experimental materials discovery.
Key Properties
Cross-validated computational properties for Cu12I12Se36, 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 Cu12I12Se36, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.23 | 0.1256 | -3.391 | 4.88 |
| R-3m (No. 166) | trigonal | — | — | — | 0.29 |
| R-3m (No. 166) | trigonal | — | — | — | 0.33 |
| R-3m (No. 166) | trigonal | — | — | — | 0.30 |
| — | — | — | — | — | 6.14 |
| R-3m (No. 166) | trigonal | — | — | — | 0.36 |
| R-3m (No. 166) | trigonal | — | — | — | 0.37 |
| R-3m (No. 166) | trigonal | — | — | — | 0.38 |
Frequently Asked Questions
Common questions about Cu12I12Se36, answered from cross-validated data.
What is Cu12I12Se36?
Cu12I12Se36 is a complex semiconducting compound containing copper, iodine, and selenium that is currently being investigated for its unique structural properties.
What is the band gap of Cu12I12Se36?
Is Cu12I12Se36 a metal, semiconductor, or insulator?
Is Cu12I12Se36 thermodynamically stable?
What is the crystal structure of Cu12I12Se36?
What is the density of Cu12I12Se36?
How many polymorphs of Cu12I12Se36 are known?
What elements does Cu12I12Se36 contain?
Where does the data for Cu12I12Se36 come from?
How It Compares
As a unique inorganic phase, Cu12I12Se36 represents a complex stoichiometry that does not belong to a standard, well-defined material family. Its role within the broader landscape of copper-chalcogenide-halides is that of an exploratory phase, offering a distinct structural arrangement compared to more common, thermodynamically stable binary or ternary semiconductors.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze Cu12I12Se36 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →