NaNb3O8
NaNb3O8 is a stable semiconducting perovskite oxide that serves as a significant subject for structural and electronic materials research.
About NaNb3O8
NaNb3O8 is a thermodynamically stable member of the perovskite oxide family, characterized by its semiconducting electronic nature. Its position on the convex hull underscores its structural integrity, making it a reliable subject for fundamental materials research and potential device integration.
With numerous reported structures across multiple databases, this compound represents a well-documented phase within the broader class of complex oxides. Its specific stoichiometry allows for unique coordination environments, contributing to the diverse functional landscape of niobium-based perovskites.
Key Properties
Cross-validated computational properties for NaNb3O8, 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 NaNb3O8. 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 NaNb3O8, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 2.25 | 0.0000 | -2.691 | — |
| — | — | 2.58 | 0.0014 | -2.784 | — |
| Pmmn (No. 59) | orthorhombic | 2.49 | 0.0139 | -8.894 | 4.12 |
| — | — | 2.33 | 0.0205 | -2.765 | — |
| Pmmn (No. 59) | orthorhombic | 2.54 | 0.0305 | -2.660 | — |
| Ibam (No. 72) | orthorhombic | 2.24 | 0.0369 | -8.871 | 5.10 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.23 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.10 |
| Ibam (No. 72) | orthorhombic | — | — | — | 5.33 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.20 |
| Ibam (No. 72) | orthorhombic | — | — | — | 5.10 |
| Ibam (No. 72) | orthorhombic | — | — | — | 5.37 |
Applications
Where NaNb3O8 is used.
Frequently Asked Questions
Common questions about NaNb3O8, answered from cross-validated data.
What is NaNb3O8?
NaNb3O8 is a stable semiconducting perovskite oxide that serves as a significant subject for structural and electronic materials research.
What is NaNb3O8 used for?
What is the band gap of NaNb3O8?
Is NaNb3O8 a metal, semiconductor, or insulator?
Is NaNb3O8 thermodynamically stable?
What is the crystal structure of NaNb3O8?
What is the density of NaNb3O8?
How many polymorphs of NaNb3O8 are known?
What elements does NaNb3O8 contain?
Where does the data for NaNb3O8 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly studied ferroelectric BaTiO3 or the magnetic transition-metal perovskites like LaMnO3 and LaFeO3, NaNb3O8 occupies a distinct niche as a stable, semiconducting oxide. While many of its siblings are primarily investigated for their complex magnetic or multiferroic coupling, NaNb3O8 is valued for its structural stability and electronic properties within the broader perovskite framework.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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