NaTa3O8
NaTa3O8 is a metastable semiconducting perovskite oxide used primarily in advanced materials research.
About NaTa3O8
NaTa3O8 is a semiconducting oxide that belongs to the broader family of perovskite-related materials. As a metastable phase, it represents a complex structural arrangement that is of significant interest for researchers studying phase stability and electronic behavior in transition metal oxides. Its unique composition highlights the diverse structural possibilities within the tantalum-based oxide landscape. Because of its electronic character, this compound serves as a valuable subject for investigating charge transport and light-matter interactions in non-equilibrium states. It is primarily utilized in fundamental materials research where the exploration of metastable phases can unlock new pathways for functional oxide design.
Key Properties
Cross-validated computational properties for NaTa3O8, 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 NaTa3O8. 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 NaTa3O8, 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 | 2.73 | 0.0031 | -2.975 | — |
| — | — | 2.86 | 0.0218 | -3.040 | — |
| Ibam (No. 72) | orthorhombic | 2.68 | 0.0267 | -9.582 | 8.46 |
| Ibam (No. 72) | orthorhombic | — | — | — | 8.69 |
| Ibam (No. 72) | orthorhombic | — | — | — | 8.46 |
| Ibam (No. 72) | orthorhombic | — | — | — | 8.65 |
| Ibam (No. 72) | orthorhombic | — | — | — | 9.02 |
Applications
Where NaTa3O8 is used.
Frequently Asked Questions
Common questions about NaTa3O8, answered from cross-validated data.
What is NaTa3O8?
NaTa3O8 is a metastable semiconducting perovskite oxide used primarily in advanced materials research.
What is NaTa3O8 used for?
What is the band gap of NaTa3O8?
Is NaTa3O8 a metal, semiconductor, or insulator?
Is NaTa3O8 thermodynamically stable?
What is the crystal structure of NaTa3O8?
How many polymorphs of NaTa3O8 are known?
What elements does NaTa3O8 contain?
Where does the data for NaTa3O8 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse class of perovskite oxides, NaTa3O8 occupies a distinct niche compared to more common, thermodynamically stable members like BaTiO3 or LaAlO3. While materials such as LaMnO3 and LaFeO3 are frequently studied for their magnetic and catalytic properties, NaTa3O8 is characterized by its metastable nature, which sets it apart from the highly stable, well-characterized perovskites that dominate industrial applications.
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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