Na5TaO5
Na5TaO5 is a thermodynamically stable semiconducting oxide belonging to the perovskite family.
About Na5TaO5
Na5TaO5 is a semiconducting oxide that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. As a member of the perovskite-related oxide family, it represents a specialized composition that contributes to the structural diversity of complex metal-oxygen frameworks.
This compound is of interest for researchers investigating the electronic behavior of alkali-metal tantalates. Its stability makes it a reliable candidate for fundamental studies into how specific cation arrangements influence the semiconducting nature of oxide materials.
Key Properties
Cross-validated computational properties for Na5TaO5, 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 Na5TaO5. 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 Na5TaO5, 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. |
|---|---|---|---|---|---|
| — | — | 2.87 | 0.0000 | -2.259 | — |
| C2/c (No. 15) | monoclinic | 2.65 | 0.0000 | -2.204 | — |
| C2/c (No. 15) | monoclinic | 2.54 | 0.0000 | -6.257 | 4.11 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.10 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.91 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.01 |
Applications
Where Na5TaO5 is used.
Frequently Asked Questions
Common questions about Na5TaO5, answered from cross-validated data.
What is Na5TaO5?
Na5TaO5 is a thermodynamically stable semiconducting oxide belonging to the perovskite family.
What is Na5TaO5 used for?
What is the band gap of Na5TaO5?
Is Na5TaO5 a metal, semiconductor, or insulator?
Is Na5TaO5 thermodynamically stable?
What is the crystal structure of Na5TaO5?
How many polymorphs of Na5TaO5 are known?
What elements does Na5TaO5 contain?
Where does the data for Na5TaO5 come from?
How It Compares
Within the perovskite oxides class.
Unlike the widely utilized ferroelectric BaTiO3 or the magnetic perovskites like LaMnO3 and LaFeO3, Na5TaO5 is characterized by its alkali-rich stoichiometry. While many members of this class, such as LaAlO3, are primarily studied for their dielectric or catalytic properties, Na5TaO5 provides a distinct structural perspective within the broader perovskite oxide landscape.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- 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)
- 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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