TaO2
TaO2 is a metastable semiconducting oxide of tantalum characterized by a wide variety of reported structural configurations.
About TaO2
TaO2 is a tantalum-based oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a complex structural arrangement within the tantalum-oxygen system, offering unique pathways for material synthesis and characterization.
Its existence is supported by a significant volume of structural data, making it a subject of interest for researchers investigating non-equilibrium oxide phases. The compound's electronic profile suggests potential utility in specialized semiconductor applications where specific structural metastability is required.
Key Properties
Cross-validated computational properties for TaO2, 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 TaO2. 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 TaO2, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0423 | -2.798 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0423 | -2.798 | — |
| — | — | 0.00 | 0.0505 | -2.883 | — |
| — | — | 0.49 | 0.0545 | -2.880 | — |
| I41/a (No. 88) | tetragonal | 0.43 | 0.0688 | -10.309 | 9.83 |
| — | — | 0.00 | 0.0777 | -2.856 | — |
| — | — | 0.00 | 0.0806 | -2.853 | — |
| — | — | 0.00 | 0.0828 | -2.851 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0908 | -10.287 | 9.81 |
| — | — | 0.00 | 0.1316 | -2.802 | — |
| — | — | 0.00 | 0.3262 | -2.608 | — |
| — | — | 0.00 | 0.3264 | -2.608 | — |
Applications
Where TaO2 is used.
Frequently Asked Questions
Common questions about TaO2, answered from cross-validated data.
What is TaO2?
TaO2 is a metastable semiconducting oxide of tantalum characterized by a wide variety of reported structural configurations.
What is TaO2 used for?
What is the band gap of TaO2?
Is TaO2 a metal, semiconductor, or insulator?
Is TaO2 thermodynamically stable?
What is the crystal structure of TaO2?
What is the density of TaO2?
How many polymorphs of TaO2 are known?
What elements does TaO2 contain?
Where does the data for TaO2 come from?
How It Compares
As a metastable oxide, TaO2 occupies a distinct niche in the study of tantalum-oxygen compounds, serving as a critical reference point for understanding the diverse structural landscape of transition metal oxides beyond the more common stoichiometric phases.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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