NbNO
NbNO is a stable, semiconducting inorganic compound composed of niobium, nitrogen, and oxygen.
About NbNO
NbNO is a distinct semiconducting oxynitride characterized by its position on the thermodynamic convex hull, indicating high structural stability. This stability makes it a compelling candidate for materials research where consistent chemical behavior is required under varying conditions.
With numerous reported structures across major databases, NbNO represents a well-documented material in the field of inorganic chemistry. Its electronic properties suggest potential utility in specialized semiconductor technologies where the integration of nitrogen and oxygen into a niobium framework can be leveraged.
Key Properties
Cross-validated computational properties for NbNO, 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 NbNO. 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 NbNO, 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. |
|---|---|---|---|---|---|
| — | — | 1.80 | 0.0000 | -1.838 | — |
| P21/c (No. 14) | monoclinic | 1.61 | 0.0000 | -1.829 | — |
| — | — | 1.81 | 0.0313 | -1.807 | — |
| C2/m (No. 12) | monoclinic | 1.53 | 0.0825 | -1.747 | — |
| P21/c (No. 14) | monoclinic | 1.55 | 0.0952 | -9.651 | 6.18 |
| I41md (No. 109) | tetragonal | 1.03 | 0.1044 | -1.725 | — |
| C2/m (No. 12) | monoclinic | 1.71 | 0.1084 | -1.721 | — |
| P1 (No. 1) | triclinic | 1.35 | 0.1197 | -9.627 | 6.11 |
| C2/m (No. 12) | monoclinic | 1.51 | 0.1328 | -9.614 | 4.83 |
| C2/m (No. 12) | monoclinic | 1.65 | 0.1524 | -9.594 | 4.86 |
| I41md (No. 109) | tetragonal | 0.98 | 0.1569 | -9.590 | 4.94 |
| — | — | 0.00 | 1.0119 | -0.826 | — |
Applications
Where NbNO is used.
Frequently Asked Questions
Common questions about NbNO, answered from cross-validated data.
What is NbNO?
NbNO is a stable, semiconducting inorganic compound composed of niobium, nitrogen, and oxygen.
What is NbNO used for?
What is the band gap of NbNO?
Is NbNO a metal, semiconductor, or insulator?
Is NbNO thermodynamically stable?
What is the crystal structure of NbNO?
How many polymorphs of NbNO are known?
What elements does NbNO contain?
Where does the data for NbNO come from?
How It Compares
As a unique oxynitride, NbNO occupies a specialized niche within inorganic materials science. While many complex nitrides or oxides are studied individually, NbNO stands out due to its established thermodynamic stability, providing a reliable baseline for researchers investigating the interplay between transition metal bonding and mixed-anion frameworks.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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