NbOF3
NbOF3 is a thermodynamically stable, insulating oxyfluoride compound known for its diverse structural configurations.
About NbOF3
NbOF3 is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the oxyfluoride family, it occupies a secure position on the convex hull, indicating robust structural integrity under standard conditions. Its structural complexity is highlighted by a significant number of reported configurations across major materials databases, reflecting its versatility in crystalline arrangements. This compound serves as a key subject for researchers investigating the interplay between oxygen and fluorine coordination in transition metal lattices. Its stable electronic profile makes it a compelling candidate for fundamental studies in dielectric materials and specialized chemical synthesis where precise coordination environments are required.
Key Properties
Cross-validated computational properties for NbOF3, 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 NbOF3. 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 NbOF3, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 3.64 | 0.0000 | -7.451 | 4.11 |
| — | — | 2.63 | 0.0000 | -3.213 | — |
| P-421m (No. 113) | tetragonal | 3.78 | 0.0041 | -2.975 | — |
| P-1 (No. 2) | triclinic | 3.56 | 0.0058 | -2.973 | — |
| P-1 (No. 2) | triclinic | 3.66 | 0.0114 | -7.440 | 2.85 |
| Immm (No. 71) | orthorhombic | 2.08 | 0.0263 | -2.952 | — |
| P42/mnm (No. 136) | tetragonal | 3.26 | 0.0337 | -7.417 | 3.26 |
| P-1 (No. 2) | triclinic | 4.13 | 0.0497 | -7.401 | 3.16 |
| P43 (No. 78) | tetragonal | 3.73 | 0.0520 | -2.927 | — |
| — | — | 3.65 | 0.0655 | -3.147 | — |
| — | — | 3.41 | 0.0821 | -3.130 | — |
| P41 (No. 76) | tetragonal | 3.91 | 0.0870 | -7.364 | 3.51 |
Applications
Where NbOF3 is used.
Frequently Asked Questions
Common questions about NbOF3, answered from cross-validated data.
What is NbOF3?
NbOF3 is a thermodynamically stable, insulating oxyfluoride compound known for its diverse structural configurations.
What is NbOF3 used for?
What is the band gap of NbOF3?
Is NbOF3 a metal, semiconductor, or insulator?
Is NbOF3 thermodynamically stable?
What is the crystal structure of NbOF3?
What is the density of NbOF3?
How many polymorphs of NbOF3 are known?
What elements does NbOF3 contain?
Where does the data for NbOF3 come from?
How It Compares
As a thermodynamically stable oxyfluoride, NbOF3 represents a well-defined structural archetype within its chemical class, serving as a primary reference point for understanding the stability of transition metal oxyfluoride systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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