NaCuO
NaCuO is a stable, semiconducting inorganic compound containing sodium, copper, and oxygen that is currently being studied for its structural and electronic properties.
About NaCuO
NaCuO is a distinct inorganic compound composed of sodium, copper, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for researchers investigating complex oxide chemistry. Its semiconducting electronic character suggests it may possess unique charge transport properties suitable for specialized electronic or optoelectronic applications. With multiple reported structures across various databases, this compound demonstrates a rich structural landscape that invites further experimental and computational exploration. Its stability and electronic profile position it as a noteworthy candidate for studies focused on the design of new functional materials.
Key Properties
Cross-validated computational properties for NaCuO, 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 NaCuO. 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 NaCuO, 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. |
|---|---|---|---|---|---|
| — | — | 1.68 | 0.0000 | -1.238 | — |
| I4/mmm (No. 139) | tetragonal | 1.38 | 0.0000 | -1.142 | — |
| I4/mmm (No. 139) | tetragonal | 1.27 | 0.0000 | -4.689 | 3.84 |
| — | — | 1.80 | 0.0001 | -1.238 | — |
| — | — | 1.76 | 0.0006 | -1.237 | — |
| — | — | 0.00 | 0.3418 | -0.896 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.4993 | -0.643 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.5397 | -4.149 | 4.45 |
| I-4 (No. 82) | tetragonal | — | — | — | 3.71 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.72 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.66 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.81 |
Applications
Where NaCuO is used.
Frequently Asked Questions
Common questions about NaCuO, answered from cross-validated data.
What is NaCuO?
NaCuO is a stable, semiconducting inorganic compound containing sodium, copper, and oxygen that is currently being studied for its structural and electronic properties.
What is NaCuO used for?
What is the band gap of NaCuO?
Is NaCuO a metal, semiconductor, or insulator?
Is NaCuO thermodynamically stable?
What is the crystal structure of NaCuO?
What is the density of NaCuO?
How many polymorphs of NaCuO are known?
What elements does NaCuO contain?
Where does the data for NaCuO come from?
How It Compares
As a thermodynamically stable semiconducting oxide, NaCuO serves as a foundational reference point for exploring the broader landscape of sodium-copper-oxygen systems. Without direct structural siblings in its immediate class, it stands as a unique representative of its stoichiometry, providing essential insights into the interplay between alkali metal incorporation and transition metal oxide frameworks.
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)
- 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.
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