Ba8Cu4I4O8
Ba8Cu4I4O8 is a thermodynamically stable, semiconducting cuprate compound containing barium, copper, iodine, and oxygen.
About Ba8Cu4I4O8
Ba8Cu4I4O8 is a complex cuprate compound that maintains thermodynamic stability on the convex hull. As a semiconducting material, it represents a distinct structural arrangement within the broader class of copper-based oxides, characterized by its unique stoichiometry involving barium and iodine.
This compound is of significant interest to materials scientists studying the diverse electronic behaviors of cuprates. Its stable configuration and structural data availability make it an important subject for understanding how chemical substitutions influence the electronic properties of copper-oxygen frameworks.
Key Properties
Cross-validated computational properties for Ba8Cu4I4O8, 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 Ba8Cu4I4O8, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 2.26 | 0.0000 | -5.457 | 4.75 |
| — | — | — | — | — | 4.65 |
| P21/m (No. 11) | — | — | — | — | — |
Applications
Where Ba8Cu4I4O8 is used.
Frequently Asked Questions
Common questions about Ba8Cu4I4O8, answered from cross-validated data.
What is Ba8Cu4I4O8?
Ba8Cu4I4O8 is a thermodynamically stable, semiconducting cuprate compound containing barium, copper, iodine, and oxygen.
What is Ba8Cu4I4O8 used for?
What is the band gap of Ba8Cu4I4O8?
Is Ba8Cu4I4O8 a metal, semiconductor, or insulator?
Is Ba8Cu4I4O8 thermodynamically stable?
What is the crystal structure of Ba8Cu4I4O8?
What is the density of Ba8Cu4I4O8?
How many polymorphs of Ba8Cu4I4O8 are known?
What elements does Ba8Cu4I4O8 contain?
Where does the data for Ba8Cu4I4O8 come from?
How It Compares
Within the cuprate superconductors class.
While many cuprates in this class, such as La2CuO4 or CaCuO2, are widely recognized for their metallic or superconducting properties, Ba8Cu4I4O8 distinguishes itself through its semiconducting nature and complex composition. Unlike the simpler binary or ternary oxides like BaCuO2, this compound incorporates iodine into its lattice, placing it in a specialized subset of cuprates that deviate from the standard high-temperature superconducting archetypes.
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).
- 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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