NbO3
NbO3 has a DFT band gap of Metallic / not reported across 199 reported structures in 25 space groups; its reference structure is cubic (Im-3 (No. 204)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for NbO3, aggregated across 5 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.
Metallic / not reported
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.
0.189 eV/atom
Best (lowest) across sources
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.
Unstable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
199
5 databases, 25 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NbO3. 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.
0.00 / 1.00
Trust tier: low
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.870 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for NbO3, 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. |
|---|---|---|---|---|---|
| P4mm (No. 99) | tetragonal | 0.00 | 0.1886 | -8.703 | 3.68 |
| Im-3 (No. 204) | cubic | 0.00 | 0.1955 | -8.696 | 3.73 |
| P4mm (No. 99) | tetragonal | 0.00 | 0.2931 | -2.086 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.4135 | -1.966 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 1.0087 | -7.883 | 6.49 |
| — | — | 0.00 | 1.0589 | -1.429 | — |
| — | — | 0.00 | 1.0595 | -1.428 | — |
| — | — | 0.00 | 1.1412 | -1.347 | — |
| — | — | 0.00 | 1.4147 | -1.073 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.77 |
| P1 (No. 1) | triclinic | — | — | — | 6.12 |
| P1 (No. 1) | triclinic | — | — | — | 4.76 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting NbO3.
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about NbO3, answered from cross-validated data.
What is the band gap of NbO3?
The reported DFT structures of NbO3 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is NbO3 a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is NbO3 thermodynamically stable?
NbO3 has a lowest energy above hull of 0.189 eV/atom (unstable).
What is the crystal structure of NbO3?
The reference structure of NbO3 is cubic symmetry, space group Im-3 (No. 204).
What is the density of NbO3?
The computed density of the ground-state structure of NbO3 is 3.73 g/cm³.
How many polymorphs of NbO3 are known?
199 structures of NbO3 are reported across 5 databases, spanning 25 distinct space groups.
How is NbO3 synthesized?
Literature-reported routes for NbO3 include solid state.
What elements does NbO3 contain?
NbO3 contains Nb and O (2 elements).
Where does the data for NbO3 come from?
NbO3 data is cross-referenced from materials_project, jarvis, oqmd, mpaloe.
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Related Compounds
Other Electrochromic and Refractory-Metal Oxides in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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