Ba2ClCuO2
Ba2ClCuO2 is a thermodynamically stable, semiconducting copper-oxide material that serves as a key structural reference within the cuprate family.
About Ba2ClCuO2
Ba2ClCuO2 is a distinct member of the cuprate family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within the copper-oxide system.
This material is of significant interest to researchers investigating the complex phase space of cuprates. Its stability and structural data availability make it a valuable reference point for understanding how anionic substitutions influence the electronic properties of copper-based oxides.
Key Properties
Cross-validated computational properties for Ba2ClCuO2, 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 Ba2ClCuO2, 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 | 2.30 | 0.0000 | -5.730 | 4.32 |
| — | — | — | — | — | 4.33 |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where Ba2ClCuO2 is used.
Frequently Asked Questions
Common questions about Ba2ClCuO2, answered from cross-validated data.
What is Ba2ClCuO2?
Ba2ClCuO2 is a thermodynamically stable, semiconducting copper-oxide material that serves as a key structural reference within the cuprate family.
What is Ba2ClCuO2 used for?
What is the band gap of Ba2ClCuO2?
Is Ba2ClCuO2 a metal, semiconductor, or insulator?
Is Ba2ClCuO2 thermodynamically stable?
What is the crystal structure of Ba2ClCuO2?
What is the density of Ba2ClCuO2?
How many polymorphs of Ba2ClCuO2 are known?
What elements does Ba2ClCuO2 contain?
Where does the data for Ba2ClCuO2 come from?
How It Compares
Within the cuprate superconductors class.
Within the diverse class of cuprate superconductors, Ba2ClCuO2 occupies a unique position due to its specific stoichiometry and semiconducting behavior. While compounds like La2CuO4 are widely recognized for their proximity to high-temperature superconductivity, Ba2ClCuO2 serves as a stable structural variant that highlights the chemical versatility of the cuprate framework when incorporating halide elements.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
Analyze Ba2ClCuO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →