NaCuO2
NaCuO2 is a thermodynamically stable, semiconducting ternary oxide of sodium and copper.
About NaCuO2
NaCuO2 is a distinct ternary oxide composed of sodium, copper, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, making it a significant subject for structural analysis.
This semiconducting material has garnered considerable attention in materials science, supported by a diverse range of reported structural variations across multiple databases. Its electronic character and stability profile position it as an intriguing candidate for fundamental studies in transition metal oxide chemistry.
Key Properties
Cross-validated computational properties for NaCuO2, 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 NaCuO2. 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 NaCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.77 | 0.0000 | -1.239 | — |
| C2/m (No. 12) | monoclinic | 0.56 | 0.0000 | -1.153 | — |
| C2/m (No. 12) | monoclinic | 0.50 | 0.0000 | -5.197 | 4.34 |
| — | — | 0.88 | 0.0038 | -1.236 | — |
| — | — | 0.75 | 0.0039 | -1.235 | — |
| — | — | 0.87 | 0.0065 | -1.233 | — |
| Cmcm (No. 63) | orthorhombic | 0.45 | 0.0127 | -5.184 | 3.86 |
| Cmcm (No. 63) | orthorhombic | 0.47 | 0.0167 | -1.137 | — |
| P-1 (No. 2) | triclinic | 0.54 | 0.0392 | -5.157 | 3.75 |
| Cmc21 (No. 36) | orthorhombic | 0.98 | 0.0597 | -1.093 | — |
| Cmc21 (No. 36) | orthorhombic | 0.79 | 0.0991 | -5.098 | 3.41 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1027 | -1.050 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaCuO2.
Applications
Where NaCuO2 is used.
Frequently Asked Questions
Common questions about NaCuO2, answered from cross-validated data.
What is NaCuO2?
NaCuO2 is a thermodynamically stable, semiconducting ternary oxide of sodium and copper.
What is NaCuO2 used for?
What is the band gap of NaCuO2?
Is NaCuO2 a metal, semiconductor, or insulator?
Is NaCuO2 thermodynamically stable?
What is the crystal structure of NaCuO2?
How many polymorphs of NaCuO2 are known?
How is NaCuO2 synthesized?
What elements does NaCuO2 contain?
Where does the data for NaCuO2 come from?
How It Compares
As a unique ternary oxide, NaCuO2 serves as a foundational reference point for understanding the interplay between alkali metals and copper-oxygen frameworks. Without direct siblings in this specific classification, it stands as a primary example of stable copper-based complex oxides that warrant further investigation into their electronic and structural behaviors.
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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