Na7NbO6
Na7NbO6 is a metastable, semiconducting perovskite oxide composed of sodium, niobium, and oxygen.
About Na7NbO6
Na7NbO6 is a complex perovskite oxide characterized by its semiconducting electronic nature. As a metastable phase, it represents a specialized configuration within the broader family of oxide materials, offering unique structural arrangements for researchers investigating non-equilibrium states.
This compound is of interest for its specific stoichiometry and the role of sodium and niobium in its lattice. Its existence across multiple databases highlights its significance as a subject of ongoing structural study and potential functional exploration in advanced material science.
Key Properties
Cross-validated computational properties for Na7NbO6, 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 Na7NbO6. 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 Na7NbO6, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 3.02 | 0.0881 | -1.882 | — |
| R3 (No. 146) | trigonal | 2.77 | 0.0931 | -5.477 | 3.05 |
| R3 (No. 146) | trigonal | — | — | — | 3.05 |
| R3 (No. 146) | trigonal | — | — | — | 3.16 |
| R3 (No. 146) | trigonal | — | — | — | 3.18 |
Applications
Where Na7NbO6 is used.
Frequently Asked Questions
Common questions about Na7NbO6, answered from cross-validated data.
What is Na7NbO6?
Na7NbO6 is a metastable, semiconducting perovskite oxide composed of sodium, niobium, and oxygen.
What is Na7NbO6 used for?
What is the band gap of Na7NbO6?
Is Na7NbO6 a metal, semiconductor, or insulator?
Is Na7NbO6 thermodynamically stable?
What is the crystal structure of Na7NbO6?
How many polymorphs of Na7NbO6 are known?
What elements does Na7NbO6 contain?
Where does the data for Na7NbO6 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly stable and widely utilized BaTiO3 or the common perovskite LaAlO3, Na7NbO6 exists in a metastable state. While compounds like LaNiO3 and LaMnO3 are frequently studied for their magnetic and metallic properties, Na7NbO6 occupies a distinct niche as a semiconducting oxide with a high sodium content, setting it apart from the more traditional lanthanide-based perovskites.
Related Compounds
Other Perovskite Oxides in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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