Na3CuO2
Na3CuO2 is a thermodynamically stable semiconducting compound containing sodium, copper, and oxygen that is highly regarded for its structural complexity.
About Na3CuO2
Na3CuO2 is a distinct inorganic compound 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, drawing significant interest from researchers investigating complex oxide materials. Its semiconducting electronic character makes it a subject of study for potential applications in electronic and optoelectronic devices where specific charge transport properties are required. The material is characterized by a high degree of structural diversity, as evidenced by the numerous reported configurations documented across various materials databases. This structural richness suggests a complex energy landscape that allows for multiple atomic arrangements, providing a fertile ground for exploring structure-property relationships in copper-based oxides.
Key Properties
Cross-validated computational properties for Na3CuO2, 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 Na3CuO2. 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 Na3CuO2, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 1.42 | 0.0000 | -1.288 | — |
| P42/mnm (No. 136) | tetragonal | 1.37 | 0.0000 | -4.354 | 2.75 |
| — | — | 0.00 | 0.0000 | -1.334 | — |
| P21/c (No. 14) | monoclinic | 1.66 | 0.0051 | -4.349 | 3.07 |
| P212121 (No. 19) | orthorhombic | 1.57 | 0.0122 | -4.342 | 3.05 |
| P41212 (No. 92) | tetragonal | 1.60 | 0.0161 | -4.338 | 3.05 |
| Ibam (No. 72) | orthorhombic | 1.18 | 0.0230 | -4.331 | 3.22 |
| R-3c (No. 167) | trigonal | 1.72 | 0.0404 | -4.314 | 3.04 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 2.72 |
| R-3c (No. 167) | trigonal | — | — | — | 3.04 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.92 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 2.73 |
Applications
Where Na3CuO2 is used.
Frequently Asked Questions
Common questions about Na3CuO2, answered from cross-validated data.
What is Na3CuO2?
Na3CuO2 is a thermodynamically stable semiconducting compound containing sodium, copper, and oxygen that is highly regarded for its structural complexity.
What is Na3CuO2 used for?
What is the band gap of Na3CuO2?
Is Na3CuO2 a metal, semiconductor, or insulator?
Is Na3CuO2 thermodynamically stable?
What is the crystal structure of Na3CuO2?
What is the density of Na3CuO2?
How many polymorphs of Na3CuO2 are known?
What elements does Na3CuO2 contain?
Where does the data for Na3CuO2 come from?
How It Compares
As a unique member of its chemical family, Na3CuO2 serves as a foundational reference point for understanding the stability and electronic behavior of sodium-copper-oxygen systems. While it exists as a singular entity in this context, its position on the convex hull highlights its importance as a stable baseline against which other, less stable or metastable copper-based phases can be compared and evaluated.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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