SrTaNO2
SrTaNO2 is a stable, semiconducting oxynitride material characterized by its well-defined structural framework and potential for electronic applications.
About SrTaNO2
SrTaNO2 is a complex oxynitride that exists as a thermodynamically stable phase on the convex hull. Its semiconducting nature makes it a subject of significant interest for researchers investigating materials with tunable electronic properties for energy conversion and sensing technologies. The compound benefits from a robust structural framework, supported by a substantial body of reported structural data across multiple databases. This stability and electronic character position it as a promising candidate for further exploration in solid-state chemistry and materials engineering. Its ability to incorporate both nitrogen and oxygen into a single lattice allows for unique band structure engineering, which is critical for developing next-generation functional materials.
Key Properties
Cross-validated computational properties for SrTaNO2, 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 SrTaNO2. 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 SrTaNO2, 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. |
|---|---|---|---|---|---|
| Pmc21 (No. 26) | orthorhombic | 1.12 | 0.0000 | -2.667 | — |
| — | — | 1.10 | 0.0000 | -2.569 | — |
| C2 (No. 5) | monoclinic | 1.05 | 0.0116 | -2.655 | — |
| C2 (No. 5) | monoclinic | 1.22 | 0.0120 | -2.655 | — |
| Ama2 (No. 40) | orthorhombic | 1.12 | 0.0308 | -9.037 | 7.80 |
| Pmc21 (No. 26) | orthorhombic | 1.22 | 0.0338 | -9.034 | 7.69 |
| Pc (No. 7) | monoclinic | 1.49 | 0.0341 | -9.034 | 7.79 |
| Pm (No. 6) | monoclinic | 0.98 | 0.0369 | -9.031 | 7.77 |
| C2 (No. 5) | monoclinic | 0.74 | 0.0374 | -9.030 | 7.76 |
| P21 (No. 4) | monoclinic | 0.89 | 0.0375 | -9.030 | 7.74 |
| C2 (No. 5) | monoclinic | 0.91 | 0.0376 | -9.030 | 7.77 |
| I4/mcm (No. 140) | tetragonal | 0.87 | 0.0406 | -2.626 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting SrTaNO2.
Applications
Where SrTaNO2 is used.
Frequently Asked Questions
Common questions about SrTaNO2, answered from cross-validated data.
What is SrTaNO2?
SrTaNO2 is a stable, semiconducting oxynitride material characterized by its well-defined structural framework and potential for electronic applications.
What is SrTaNO2 used for?
What is the band gap of SrTaNO2?
Is SrTaNO2 a metal, semiconductor, or insulator?
Is SrTaNO2 thermodynamically stable?
What is the crystal structure of SrTaNO2?
How many polymorphs of SrTaNO2 are known?
How is SrTaNO2 synthesized?
What elements does SrTaNO2 contain?
Where does the data for SrTaNO2 come from?
How It Compares
As a member of the oxynitride family, SrTaNO2 represents a distinct structural configuration that balances anionic distribution to maintain thermodynamic stability. While it functions as a standalone example of this class in current research, it serves as a benchmark for understanding how the integration of transition metals like tantalum with alkaline earth metals can yield stable, semiconducting architectures.
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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