CuSeO3
CuSeO3 is a semiconducting copper selenite compound studied for its potential utility in catalytic and materials science applications.
About CuSeO3
CuSeO3 is a semiconducting inorganic compound within the spinel oxide catalyst class. Its electronic properties and near-hull thermodynamic stability make it a subject of interest for researchers investigating sustainable catalytic pathways and advanced material synthesis.
This compound is valued for its potential in specialized catalytic applications where specific electronic configurations are required. As a material that sits close to the thermodynamic hull, it represents a promising candidate for experimental synthesis and further characterization in materials science research.
Key Properties
Cross-validated computational properties for CuSeO3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CuSeO3. 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 CuSeO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.33 | 0.0000 | -0.928 | — |
| Pnma (No. 62) | orthorhombic | 0.12 | 0.0000 | -0.760 | — |
| Pnma (No. 62) | orthorhombic | 0.12 | 0.0005 | -0.760 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0024 | -5.581 | 4.75 |
| — | — | 0.00 | 0.0080 | -0.920 | — |
| P21/c (No. 14) | monoclinic | 0.02 | 0.0113 | -5.572 | 4.71 |
| Pbca (No. 61) | orthorhombic | 0.21 | 0.0127 | -5.571 | 4.97 |
| P21/c (No. 14) | monoclinic | 0.04 | 0.0170 | -0.743 | — |
| — | — | 0.00 | 0.0175 | -0.910 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0288 | -5.555 | 5.14 |
| — | — | 0.00 | 0.0331 | -0.895 | — |
| — | — | 0.00 | 0.0492 | -0.879 | — |
Applications
Where CuSeO3 is used.
Frequently Asked Questions
Common questions about CuSeO3, answered from cross-validated data.
What is CuSeO3?
CuSeO3 is a semiconducting copper selenite compound studied for its potential utility in catalytic and materials science applications.
What is CuSeO3 used for?
What is the band gap of CuSeO3?
Is CuSeO3 a metal, semiconductor, or insulator?
Is CuSeO3 thermodynamically stable?
What is the crystal structure of CuSeO3?
What is the density of CuSeO3?
How many polymorphs of CuSeO3 are known?
What elements does CuSeO3 contain?
Where does the data for CuSeO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader family of spinel oxides and related transition metal oxides like CuO, NiO, and LaMnO3, CuSeO3 offers a distinct structural and electronic profile. While simpler binary oxides such as CuO are frequently utilized for their robust catalytic activity, CuSeO3 provides a more complex coordination environment that can be tuned for specific catalytic selectivity compared to more standard members like MgAl2O4 or Al2O3.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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