NaNbO2
NaNbO2 is a thermodynamically stable semiconducting perovskite oxide used in materials research for its unique electronic and structural properties.
About NaNbO2
NaNbO2 is a semiconducting member of the perovskite oxide family, characterized by its position on the thermodynamic convex hull. This stability makes it a significant subject for structural analysis and potential integration into electronic devices where reliable phase behavior is essential. Its electronic properties suggest utility in applications requiring stable semiconducting behavior within complex oxide architectures. The material has been extensively documented across multiple databases, reflecting its importance in the study of transition metal oxides. Its structural versatility allows for diverse configurations, positioning it as a foundational component for researchers investigating new oxide-based functional materials.
Key Properties
Cross-validated computational properties for NaNbO2, aggregated across 4 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 NaNbO2. 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 NaNbO2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 1.38 | 0.0000 | -7.858 | 5.56 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1991 | -7.659 | 5.39 |
| No. 0 | unknown | — | — | — | 1.03 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.39 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.59 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 5.51 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.41 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.64 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.53 |
Applications
Where NaNbO2 is used.
Frequently Asked Questions
Common questions about NaNbO2, answered from cross-validated data.
What is NaNbO2?
NaNbO2 is a thermodynamically stable semiconducting perovskite oxide used in materials research for its unique electronic and structural properties.
What is NaNbO2 used for?
What is the band gap of NaNbO2?
Is NaNbO2 a metal, semiconductor, or insulator?
Is NaNbO2 thermodynamically stable?
What is the crystal structure of NaNbO2?
What is the density of NaNbO2?
How many polymorphs of NaNbO2 are known?
What elements does NaNbO2 contain?
Where does the data for NaNbO2 come from?
How It Compares
Within the perovskite oxides class.
Within the broader family of perovskite oxides, NaNbO2 occupies a unique niche compared to more traditional members like BaTiO3 or the rare-earth-based LaMnO3. While many perovskites in this class are known for their ferroelectric or magnetic properties, NaNbO2 is distinguished by its specific semiconducting nature and its status as a thermodynamically stable phase, offering a distinct alternative to the more widely studied LaFeO3 or LaCoO3 systems.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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