Na2Nb4O11
Na2Nb4O11 is a semiconducting perovskite oxide known for its near-hull thermodynamic stability and structural versatility.
About Na2Nb4O11
Na2Nb4O11 is a semiconducting oxide that belongs to the complex family of perovskite-related materials. Its electronic character and structural arrangement make it a subject of interest for researchers investigating oxide-based semiconductors for functional applications. The compound is characterized by its near-hull thermodynamic stability, suggesting that it is a viable candidate for synthesis and experimental characterization. With multiple reported structures across databases, it remains a notable entry in the study of sodium-niobium-oxygen systems.
Key Properties
Cross-validated computational properties for Na2Nb4O11, aggregated across 5 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 Na2Nb4O11. 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 Na2Nb4O11, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 2.65 | 0.0000 | -2.673 | — |
| — | — | 2.92 | 0.0122 | -2.750 | — |
| — | — | 2.93 | 0.0142 | -2.748 | — |
| Cc (No. 9) | monoclinic | 2.66 | 0.0249 | -8.646 | 4.60 |
| — | — | 3.05 | 0.0326 | -2.730 | — |
| R-3c (No. 167) | trigonal | 2.54 | 0.0338 | -8.637 | 4.61 |
| Cc (No. 9) | monoclinic | — | — | 0.000 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.83 |
| Cc (No. 9) | monoclinic | — | — | — | 4.81 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na2Nb4O11.
Applications
Where Na2Nb4O11 is used.
Frequently Asked Questions
Common questions about Na2Nb4O11, answered from cross-validated data.
What is Na2Nb4O11?
Na2Nb4O11 is a semiconducting perovskite oxide known for its near-hull thermodynamic stability and structural versatility.
What is Na2Nb4O11 used for?
What is the band gap of Na2Nb4O11?
Is Na2Nb4O11 a metal, semiconductor, or insulator?
Is Na2Nb4O11 thermodynamically stable?
What is the crystal structure of Na2Nb4O11?
What is the density of Na2Nb4O11?
How many polymorphs of Na2Nb4O11 are known?
How is Na2Nb4O11 synthesized?
What elements does Na2Nb4O11 contain?
Where does the data for Na2Nb4O11 come from?
How It Compares
Within the perovskite oxides class.
Unlike the well-known ferroelectric BaTiO3 or the magnetic transition-metal perovskites like LaMnO3 and LaFeO3, Na2Nb4O11 occupies a distinct niche as a semiconducting niobate. While many of its siblings in the perovskite class are prized for their complex magnetic or multiferroic properties, this compound is primarily studied for its potential in electronic and dielectric applications where stability and semiconducting behavior are paramount.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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