NbO2F
NbO2F is a thermodynamically stable semiconducting oxyfluoride that demonstrates significant structural variety.
About NbO2F
NbO2F is a distinct oxyfluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration that maintains integrity under standard conditions.
The material exhibits significant structural diversity, evidenced by a high number of reported crystallographic arrangements across major databases. This structural flexibility makes it a compelling subject for researchers investigating the interplay between anionic substitution and electronic properties in transition metal compounds.
Key Properties
Cross-validated computational properties for NbO2F, 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 NbO2F. 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 NbO2F, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 2.36 | 0.0000 | -2.851 | — |
| Cc (No. 9) | monoclinic | 2.21 | 0.0000 | -8.645 | 4.07 |
| Imma (No. 74) | orthorhombic | 1.95 | 0.0300 | -8.615 | 3.76 |
| P-1 (No. 2) | triclinic | 1.27 | 0.0472 | -8.598 | 3.74 |
| Amm2 (No. 38) | orthorhombic | 1.68 | 0.0615 | -8.584 | 3.74 |
| P212121 (No. 19) | orthorhombic | 2.90 | 0.0669 | -8.579 | 3.76 |
| Amm2 (No. 38) | orthorhombic | 1.80 | 0.0750 | -2.776 | — |
| — | — | 2.68 | 0.0926 | -2.905 | — |
| P4/mmm (No. 123) | tetragonal | 0.89 | 0.1055 | -8.540 | 3.76 |
| C2/c (No. 15) | monoclinic | 1.64 | 0.1068 | -2.745 | — |
| P4/mmm (No. 123) | tetragonal | 0.94 | 0.1101 | -2.741 | — |
| C2/c (No. 15) | monoclinic | 1.40 | 0.1113 | -8.534 | 4.04 |
Applications
Where NbO2F is used.
Frequently Asked Questions
Common questions about NbO2F, answered from cross-validated data.
What is NbO2F?
NbO2F is a thermodynamically stable semiconducting oxyfluoride that demonstrates significant structural variety.
What is NbO2F used for?
What is the band gap of NbO2F?
Is NbO2F a metal, semiconductor, or insulator?
Is NbO2F thermodynamically stable?
What is the crystal structure of NbO2F?
How many polymorphs of NbO2F are known?
What elements does NbO2F contain?
Where does the data for NbO2F come from?
How It Compares
As a unique oxyfluoride, NbO2F serves as a foundational example of how the incorporation of fluorine into an oxide lattice can tune electronic behavior. Without direct siblings in this specific dataset, it stands as a representative model for studying the stability and semiconducting characteristics of niobium-based oxyfluorides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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