Na6CuO4
Na6CuO4 is a metastable, semiconducting copper-based oxide studied for its unique structural properties in inorganic materials science.
About Na6CuO4
Na6CuO4 is a complex copper-based oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural arrangement within the copper-sodium-oxygen system, offering researchers insights into unconventional coordination environments for copper ions.
Its significance lies in its structural diversity, as evidenced by multiple reported configurations in materials databases. This compound serves as a valuable subject for fundamental studies into the synthesis and stability of metal-rich oxides that do not readily form under standard equilibrium conditions.
Key Properties
Cross-validated computational properties for Na6CuO4, 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.
Reported Structures
Lowest-energy structures reported for Na6CuO4, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.00 | 0.0799 | -4.235 | 2.95 |
| P42/nmc (No. 137) | tetragonal | 0.31 | 0.1019 | -4.213 | 2.91 |
| P42/nmc (No. 137) | — | — | — | — | — |
| P42/nmc (No. 137) | Tetragonal | — | — | — | 2.91 |
| P42/nmc (No. 137) | Tetragonal | — | — | — | 3.02 |
| P42/nmc (No. 137) | Tetragonal | — | — | — | 3.05 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.95 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.09 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.10 |
Applications
Where Na6CuO4 is used.
Frequently Asked Questions
Common questions about Na6CuO4, answered from cross-validated data.
What is Na6CuO4?
Na6CuO4 is a metastable, semiconducting copper-based oxide studied for its unique structural properties in inorganic materials science.
What is Na6CuO4 used for?
What is the band gap of Na6CuO4?
Is Na6CuO4 a metal, semiconductor, or insulator?
Is Na6CuO4 thermodynamically stable?
What is the crystal structure of Na6CuO4?
What is the density of Na6CuO4?
How many polymorphs of Na6CuO4 are known?
What elements does Na6CuO4 contain?
Where does the data for Na6CuO4 come from?
How It Compares
As a specialized copper oxide phase, Na6CuO4 occupies a distinct niche in inorganic chemistry, characterized by its metastable nature and semiconducting properties. Unlike more common, highly stable binary oxides, this compound highlights the complex interplay of alkali metal coordination and transition metal oxidation states in non-equilibrium solid-state chemistry.
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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