TaNO
Tantalum oxynitride is a ceramic material that combines metallic and non-metallic elements to create a stable compound. It is primarily researched for its potential in photocatalytic processes and as a functional material in advanced electronics.
NOTa
Overview
Key Properties
Cross-validated computational properties for TaNO, 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.
1.93–2.25 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
19
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TaNO, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.93 | 0.0000 | -10.648 | 10.90 |
| C2/m (No. 12) | monoclinic | 2.25 | 0.0386 | -10.610 | 8.64 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.1237 | -9.525 | 6.91 |
| No. 0 | unknown | — | — | — | 2.25 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 9.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.63 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.99 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.47 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.32 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.62 |
| P21/c (No. 14) | Monoclinic | — | — | — | 11.32 |
| P21/c (No. 14) | — | — | — | — | — |
Uses
Applications
Where TaNO is used.
PhotocatalysisSolar water splittingSemiconductor research
Reference
Frequently Asked Questions
Common questions about TaNO, answered from cross-validated data.
What is TaNO?
Tantalum oxynitride is a ceramic material that combines metallic and non-metallic elements to create a stable compound. It is primarily researched for its potential in photocatalytic processes and as a functional material in advanced electronics.
More questions
What is TaNO used for?
TaNO is used in photocatalysis, solar water splitting, and semiconductor research.
What is the band gap of TaNO?
TaNO has a DFT-computed band gap of 1.93–2.25 eV across 19 reported structures.
Is TaNO a metal, semiconductor, or insulator?
With a band gap up to 2.25 eV it is a semiconductor.
Is TaNO thermodynamically stable?
Yes — TaNO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TaNO?
The lowest-energy reported polymorph of TaNO is monoclinic symmetry, space group P21/c (No. 14).
What is the density of TaNO?
The computed density of the ground-state structure of TaNO is 10.90 g/cm³.
How many polymorphs of TaNO are known?
19 structures of TaNO are reported across 4 databases, spanning 7 distinct space groups.
What elements does TaNO contain?
TaNO contains N, O, and Ta (3 elements).
Where does the data for TaNO come from?
TaNO data is cross-referenced from materials_project, cod, mpaloe, jarvis.
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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