BaCuO2
BaCuO2 is a thermodynamically stable, semiconducting oxide catalyst that serves as a versatile building block in advanced materials science.
About BaCuO2
BaCuO2 is a semiconducting oxide that holds a significant position within the family of spinel-related catalysts. Its status as a thermodynamically stable phase on the convex hull makes it a robust candidate for researchers investigating complex metal-oxide interactions and catalytic pathways. The material is characterized by a high degree of structural diversity, with numerous reported configurations across major materials databases.
This compound is primarily utilized in solid-state chemistry research and as a precursor or component in the development of functional electronic materials. By leveraging its stable semiconducting nature, scientists explore its potential in catalytic processes where precise electronic control and structural integrity are required for demanding chemical environments.
Key Properties
Cross-validated computational properties for BaCuO2, aggregated across 5 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 BaCuO2. 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 BaCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.860 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -5.970 | 5.80 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0389 | -1.787 | — |
| — | — | 0.00 | 0.0727 | -1.787 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0773 | -5.893 | 6.16 |
| Pbcm (No. 57) | orthorhombic | 0.00 | 0.0841 | -1.742 | — |
| — | — | 0.00 | 0.0851 | -1.774 | — |
| Pmma (No. 51) | orthorhombic | 0.00 | 0.1011 | -5.869 | 5.87 |
| Cmmm (No. 65) | orthorhombic | 0.28 | 0.1050 | -5.865 | 6.06 |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.1098 | -5.861 | 5.79 |
| P21212 (No. 18) | orthorhombic | 0.00 | 0.1119 | -5.859 | 6.07 |
| Pbam (No. 55) | orthorhombic | 0.19 | 0.1140 | -5.857 | 6.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCuO2.
Applications
Where BaCuO2 is used.
Frequently Asked Questions
Common questions about BaCuO2, answered from cross-validated data.
What is BaCuO2?
BaCuO2 is a thermodynamically stable, semiconducting oxide catalyst that serves as a versatile building block in advanced materials science.
What is BaCuO2 used for?
What is the band gap of BaCuO2?
Is BaCuO2 a metal, semiconductor, or insulator?
Is BaCuO2 thermodynamically stable?
How many polymorphs of BaCuO2 are known?
How is BaCuO2 synthesized?
What elements does BaCuO2 contain?
Where does the data for BaCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse class of spinel and transition metal oxides, BaCuO2 occupies a distinct niche compared to simpler binary oxides like CuO or ZnO. While materials such as LaMnO3 or LaNiO3 often feature complex perovskite-related frameworks, BaCuO2 offers a different structural geometry that influences its catalytic activity and electronic behavior, providing a unique alternative for researchers seeking specific semiconducting properties that differ from the more common aluminates like MgAl2O4.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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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