CuGeO3
copper germanium trioxide
CuGeO3 is a metastable, semiconducting copper germanium oxide used primarily in materials science research for its unique structural and electronic properties.
About copper germanium trioxide
CuGeO3 is a semiconducting oxide that functions within the broader category of spinel-related materials. As a metastable compound, it represents a unique structural configuration that is of significant interest for researchers investigating phase stability and catalytic performance in complex oxide systems.
Its electronic character allows it to participate in various charge-transfer processes, making it a subject of study for potential applications in catalysis and electronic materials. With numerous reported structures across multiple databases, it remains a well-documented subject for those analyzing the structural diversity of copper-based oxides.
Key Properties
Cross-validated computational properties for copper germanium trioxide, aggregated across 6 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 CuGeO3. 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 CuGeO3, 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 | 0.0433 | -1.424 | — |
| — | — | 0.00 | 0.0443 | -1.423 | — |
| — | — | 0.00 | 0.0450 | -1.422 | — |
| Cmce (No. 64) | orthorhombic | 0.68 | 0.0687 | -6.316 | 4.77 |
| Pnnm (No. 58) | orthorhombic | 0.45 | 0.0725 | -6.312 | 4.75 |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.0726 | -6.312 | 4.79 |
| Pmma (No. 51) | orthorhombic | 0.00 | 0.0801 | -6.304 | 4.75 |
| Pmna (No. 53) | orthorhombic | 0.20 | 0.0874 | -6.297 | 4.95 |
| — | — | 0.00 | 0.0994 | -1.368 | — |
| P21/c (No. 14) | monoclinic | 0.09 | 0.1037 | -1.256 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1406 | -6.244 | 5.75 |
| — | — | 0.00 | 0.1869 | -1.280 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuGeO3.
Applications
Where copper germanium trioxide is used.
Frequently Asked Questions
Common questions about copper germanium trioxide, answered from cross-validated data.
What is CuGeO3?
CuGeO3 is a metastable, semiconducting copper germanium oxide used primarily in materials science research for its unique structural and electronic properties.
What is CuGeO3 used for?
What is the band gap of CuGeO3?
Is CuGeO3 a metal, semiconductor, or insulator?
Is CuGeO3 thermodynamically stable?
What is the crystal structure of CuGeO3?
What is the density of CuGeO3?
How many polymorphs of CuGeO3 are known?
How is CuGeO3 synthesized?
What elements does CuGeO3 contain?
Where does the data for CuGeO3 come from?
How It Compares
Within the spinel oxide catalysts class.
While simple binary oxides like CuO and ZnO are widely utilized for their stability and ease of synthesis, CuGeO3 offers a more complex structural environment that distinguishes it from the more common spinel frameworks like MgAl2O4. Its metastable nature contrasts with the highly stable Al2O3, positioning it as a specialized material for research into controlled reactivity and phase-specific catalytic behavior.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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