NbO2
Niobium dioxide · Niobium(IV) oxide
Niobium dioxide is a stable, semiconducting refractory-metal oxide utilized primarily in electronic research and the development of advanced thin-film materials.
About Niobium dioxide
Niobium dioxide is a thermodynamically stable refractory-metal oxide that exhibits semiconducting behavior. It is a highly studied material due to its structural complexity and the diverse range of phases it can adopt, making it a subject of significant interest in materials science research. Beyond its fundamental physical properties, this compound is valued for its role in developing thin-film devices and electrochromic technologies. Its stability on the convex hull ensures it remains a reliable candidate for applications requiring robust chemical and thermal performance in electronic systems.
Key Properties
Cross-validated computational properties for Niobium dioxide, aggregated across 4 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 NbO2. 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 NbO2, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 0.28 | 0.0000 | -9.563 | 5.75 |
| I41/a (No. 88) | tetragonal | 0.43 | 0.0024 | -9.561 | 5.73 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0475 | -9.516 | 5.72 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0526 | -9.511 | 4.98 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0721 | -9.491 | 6.15 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0800 | -9.483 | 5.70 |
| P1 (No. 1) | triclinic | 0.04 | 0.2079 | -9.356 | 4.56 |
| P1 (No. 1) | triclinic | 0.00 | 0.2591 | -9.304 | 5.19 |
| P1 (No. 1) | triclinic | 0.05 | 0.2597 | -9.304 | 4.80 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2834 | -9.280 | 5.22 |
| I41/a (No. 88) | tetragonal | 0.19 | 0.3109 | -9.252 | 3.97 |
| Fmm2 (No. 42) | Orthorhombic | — | — | — | 6.16 |
Applications
Where Niobium dioxide is used.
Frequently Asked Questions
Common questions about Niobium dioxide, answered from cross-validated data.
What is NbO2?
Niobium dioxide is a stable, semiconducting refractory-metal oxide utilized primarily in electronic research and the development of advanced thin-film materials.
What is NbO2 used for?
What is the band gap of NbO2?
Is NbO2 a metal, semiconductor, or insulator?
Is NbO2 thermodynamically stable?
What is the crystal structure of NbO2?
What is the density of NbO2?
How many polymorphs of NbO2 are known?
What elements does NbO2 contain?
Where does the data for NbO2 come from?
How It Compares
Within the electrochromic and refractory-metal oxides class.
Within the family of refractory-metal oxides, NbO2 serves as a critical counterpart to more common oxides like V2O5 and WO3. While V2O5 is widely recognized for its prominent electrochromic switching capabilities, NbO2 provides a distinct semiconducting profile that complements the broader Nb2O5 system, offering researchers a different electronic landscape for investigating metal-insulator transitions and resistive switching.
Related Compounds
Other Electrochromic and Refractory-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze NbO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →