NaCuO2
Sodium cuprate is an inorganic compound containing copper in a high oxidation state. It is primarily studied by researchers investigating the electronic properties of copper-based oxides and their potential role in advanced materials.
CuNaO
Overview
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.
0.45–0.79 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.
23
3 databases, 6 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.50 | 0.0000 | -5.197 | 4.34 |
| Cmcm (No. 63) | orthorhombic | 0.45 | 0.0127 | -5.184 | 3.86 |
| P-1 (No. 2) | triclinic | 0.54 | 0.0392 | -5.157 | 3.75 |
| Cmc21 (No. 36) | orthorhombic | 0.79 | 0.0991 | -5.098 | 3.41 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1367 | -5.060 | 4.67 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2460 | -4.951 | 4.19 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.62 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.41 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.91 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.53 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.00 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting NaCuO2.
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where NaCuO2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about NaCuO2, answered from cross-validated data.
What is NaCuO2?
Sodium cuprate is an inorganic compound containing copper in a high oxidation state. It is primarily studied by researchers investigating the electronic properties of copper-based oxides and their potential role in advanced materials.
More questions
What is NaCuO2 used for?
NaCuO2 is used in materials science research and solid-state chemistry studies.
What is the band gap of NaCuO2?
NaCuO2 has a DFT-computed band gap of 0.45–0.79 eV across 23 reported structures.
Is NaCuO2 a metal, semiconductor, or insulator?
With a band gap up to 0.79 eV it is a semiconductor.
Is NaCuO2 thermodynamically stable?
Yes — NaCuO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaCuO2?
The lowest-energy reported polymorph of NaCuO2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of NaCuO2?
The computed density of the ground-state structure of NaCuO2 is 4.34 g/cm³.
How many polymorphs of NaCuO2 are known?
23 structures of NaCuO2 are reported across 3 databases, spanning 6 distinct space groups.
How is NaCuO2 synthesized?
Literature-reported routes for NaCuO2 include sol-gel.
What elements does NaCuO2 contain?
NaCuO2 contains Cu, Na, and O (3 elements).
Where does the data for NaCuO2 come from?
NaCuO2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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