TaNO
TaNO is a thermodynamically stable semiconducting oxynitride used in advanced materials research.
About TaNO
TaNO is a distinct oxynitride compound characterized by its semiconducting electronic nature. As a material that sits on the convex hull, it exhibits notable thermodynamic stability, making it a robust candidate for research into functional inorganic materials. Its structural versatility is evidenced by the numerous reported configurations found across major materials databases. The material is of significant interest to researchers investigating the intersection of transition metal nitrides and oxides, where the combination of tantalum, nitrogen, and oxygen creates unique electronic environments. This stability and electronic character position it as a subject of interest for developing new technologies in photocatalysis and semiconductor device engineering.
Key Properties
Cross-validated computational properties for TaNO, 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 TaNO. 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 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 | 2.01 | 0.0000 | -2.129 | — |
| — | — | 1.97 | 0.0004 | -2.129 | — |
| — | — | 2.43 | 0.0114 | -2.118 | — |
| C2/m (No. 12) | monoclinic | 2.26 | 0.0583 | -2.071 | — |
| P21/c (No. 14) | monoclinic | 1.92 | 0.0937 | -10.528 | 10.90 |
| C2/m (No. 12) | monoclinic | 2.21 | 0.1050 | -10.517 | 8.64 |
| — | — | 0.00 | 1.1023 | -1.027 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.1945 | -0.935 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.2174 | -9.404 | 6.91 |
| P21/c (No. 14) | monoclinic | — | — | — | 10.89 |
| P-1 (No. 2) | triclinic | — | — | — | 8.32 |
| I41/amd (No. 141) | tetragonal | — | — | — | 9.02 |
Applications
Where TaNO is used.
Frequently Asked Questions
Common questions about TaNO, answered from cross-validated data.
What is TaNO?
TaNO is a thermodynamically stable semiconducting oxynitride used in advanced materials research.
What is TaNO used for?
What is the band gap of TaNO?
Is TaNO a metal, semiconductor, or insulator?
Is TaNO thermodynamically stable?
What is the crystal structure of TaNO?
How many polymorphs of TaNO are known?
What elements does TaNO contain?
Where does the data for TaNO come from?
How It Compares
As a standalone representative of its specific oxynitride composition, TaNO serves as a foundational reference point for understanding how tantalum-based anionic frameworks influence electronic band structures. Without direct structural siblings in this specific grouping, it stands as a primary example of how thermodynamic stability can be achieved in complex ternary systems, providing a benchmark for future synthetic efforts in the oxynitride class.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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