Na3CuO2
This compound is a complex oxide containing sodium and copper. It is primarily utilized in solid-state chemistry research to investigate the structural and electronic properties of copper-based materials.
CuNaO
Overview
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.
1.15–1.72 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
21
3 databases, 7 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 1.30 | 0.0000 | -4.354 | 2.75 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -4.934 | 3.49 |
| P21/c (No. 14) | monoclinic | 1.60 | 0.0051 | -4.349 | 3.07 |
| P212121 (No. 19) | orthorhombic | 1.65 | 0.0122 | -4.342 | 3.05 |
| P41212 (No. 92) | tetragonal | 1.60 | 0.0161 | -4.338 | 3.05 |
| Ibam (No. 72) | orthorhombic | 1.15 | 0.0230 | -4.331 | 3.22 |
| R-3c (No. 167) | trigonal | 1.72 | 0.0404 | -4.314 | 3.04 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0433 | -4.891 | 3.50 |
| Ibam (No. 72) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.92 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.03 |
| R-3c (No. 167) | Trigonal | — | — | — | 3.04 |
Uses
Applications
Where Na3CuO2 is used.
Solid-state chemistry researchMaterials science studiesCatalysis research
Reference
Frequently Asked Questions
Common questions about Na3CuO2, answered from cross-validated data.
What is Na3CuO2?
This compound is a complex oxide containing sodium and copper. It is primarily utilized in solid-state chemistry research to investigate the structural and electronic properties of copper-based materials.
More questions
What is Na3CuO2 used for?
Na3CuO2 is used in solid-state chemistry research, materials science studies, and catalysis research.
What is the band gap of Na3CuO2?
Na3CuO2 has a DFT-computed band gap of 1.15–1.72 eV across 21 reported structures.
Is Na3CuO2 a metal, semiconductor, or insulator?
With a band gap up to 1.72 eV it is a semiconductor.
Is Na3CuO2 thermodynamically stable?
Yes — Na3CuO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na3CuO2?
The lowest-energy reported polymorph of Na3CuO2 is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of Na3CuO2?
The computed density of the ground-state structure of Na3CuO2 is 2.75 g/cm³.
How many polymorphs of Na3CuO2 are known?
21 structures of Na3CuO2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Na3CuO2 contain?
Na3CuO2 contains Cu, Na, and O (3 elements).
Where does the data for Na3CuO2 come from?
Na3CuO2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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