CuBiO2
CuBiO2 is a thermodynamically stable, semiconducting oxide material utilized in advanced catalytic research.
About CuBiO2
CuBiO2 is a thermodynamically stable oxide that occupies a unique position on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers distinct electronic properties that are highly desirable for catalytic applications where charge transfer and surface reactivity are critical.
This compound is part of the broader family of spinel-related oxides, which are frequently investigated for their ability to facilitate complex chemical transformations. Its specific composition of copper, bismuth, and oxygen allows it to serve as a functional candidate in research focused on sustainable energy and environmental remediation.
Key Properties
Cross-validated computational properties for CuBiO2, aggregated across 2 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CuBiO2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CuBiO2, 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 | 0.84 | 0.0098 | -5.732 | 7.88 |
| P21/m (No. 11) | monoclinic | 1.00 | 0.0116 | -1.037 | — |
| Immm (No. 71) | orthorhombic | 0.63 | 0.0406 | -5.701 | 7.41 |
| Immm (No. 71) | orthorhombic | 0.79 | 0.0512 | -0.998 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 7.98 |
| Immm (No. 71) | orthorhombic | — | — | — | 7.63 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.74 |
| Immm (No. 71) | orthorhombic | — | — | — | 7.41 |
| Immm (No. 71) | orthorhombic | — | — | — | 7.87 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.52 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuBiO2.
Applications
Where CuBiO2 is used.
Frequently Asked Questions
Common questions about CuBiO2, answered from cross-validated data.
What is CuBiO2?
CuBiO2 is a thermodynamically stable, semiconducting oxide material utilized in advanced catalytic research.
What is CuBiO2 used for?
What is the band gap of CuBiO2?
Is CuBiO2 a metal, semiconductor, or insulator?
Is CuBiO2 thermodynamically stable?
What is the crystal structure of CuBiO2?
What is the density of CuBiO2?
How many polymorphs of CuBiO2 are known?
How is CuBiO2 synthesized?
What elements does CuBiO2 contain?
Where does the data for CuBiO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse class of spinel and related transition metal oxides, CuBiO2 distinguishes itself from simpler binary oxides like CuO or ZnO by incorporating bismuth, which introduces unique electronic and structural complexity. While common spinel benchmarks like MgAl2O4 are primarily valued for their structural stability, CuBiO2 leverages its semiconducting nature to potentially outperform more traditional, wide-gap insulators in specific catalytic environments.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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