TaO2
Tantalum dioxide
Tantalum dioxide is a metallic oxide composed of tantalum and oxygen. It is primarily studied for its potential roles in thin-film electronics and as a precursor material in the synthesis of more complex tantalum-based ceramics.
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Overview
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.
0.43–0.77 eV
Range across DFT structures
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.
0.069 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
437
3 databases, 42 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 0.43 | 0.0688 | -10.309 | 9.83 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0908 | -10.287 | 9.81 |
| I41/a (No. 88) | tetragonal | 0.77 | 0.3715 | -10.006 | 7.72 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.82 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.80 |
| C2/c (No. 15) | Monoclinic | — | — | — | 13.52 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.55 |
| C2/c (No. 15) | Monoclinic | — | — | — | 10.20 |
| Pm (No. 6) | Monoclinic | — | — | — | 12.12 |
| P1 (No. 1) | Triclinic | — | — | — | 9.41 |
| P-1 (No. 2) | Triclinic | — | — | — | 10.80 |
| P1 (No. 1) | Triclinic | — | — | — | 12.43 |
Uses
Applications
Where TaO2 is used.
Thin-film electronicsCeramic precursor materialsMaterials science research
Reference
Frequently Asked Questions
Common questions about TaO2, answered from cross-validated data.
What is TaO2?
Tantalum dioxide is a metallic oxide composed of tantalum and oxygen. It is primarily studied for its potential roles in thin-film electronics and as a precursor material in the synthesis of more complex tantalum-based ceramics.
More questions
What is TaO2 used for?
TaO2 is used in thin-film electronics, ceramic precursor materials, and materials science research.
What is the band gap of TaO2?
TaO2 has a DFT-computed band gap of 0.43–0.77 eV across 437 reported structures.
Is TaO2 a metal, semiconductor, or insulator?
With a band gap up to 0.77 eV it is a semiconductor.
Is TaO2 thermodynamically stable?
TaO2 has a lowest energy above hull of 0.069 eV/atom (metastable).
What is the crystal structure of TaO2?
The lowest-energy reported polymorph of TaO2 is tetragonal symmetry, space group I41/a (No. 88).
What is the density of TaO2?
The computed density of the ground-state structure of TaO2 is 9.83 g/cm³.
How many polymorphs of TaO2 are known?
437 structures of TaO2 are reported across 3 databases, spanning 42 distinct space groups.
What elements does TaO2 contain?
TaO2 contains O and Ta (2 elements).
Where does the data for TaO2 come from?
TaO2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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