NbN
NbN has a DFT band gap of Metallic / not reported across 466 reported structures in 44 space groups; its lowest-energy polymorph is hexagonal (P-6m2 (No. 187)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for NbN, 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.
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
466
4 databases, 44 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NbN, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -18.178 | 8.00 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0426 | -18.136 | 8.14 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1561 | -18.022 | 7.98 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2044 | -17.974 | 8.05 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2058 | -17.972 | 8.00 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3831 | -17.795 | 6.60 |
| F-43m (No. 216) | cubic | 0.00 | 0.4202 | -17.758 | 6.45 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.6404 | -17.538 | 8.45 |
| No. 0 | unknown | — | — | — | 4.04 |
| Pm (No. 6) | Monoclinic | — | — | — | 8.36 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 8.16 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.68 |
Reference
Frequently Asked Questions
Common questions about NbN, answered from cross-validated data.
What is the band gap of NbN?
NbN is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is NbN a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is NbN thermodynamically stable?
Yes — NbN sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NbN?
The lowest-energy reported polymorph of NbN is hexagonal symmetry, space group P-6m2 (No. 187).
What is the density of NbN?
The computed density of the ground-state structure of NbN is 8.00 g/cm³.
How many polymorphs of NbN are known?
466 structures of NbN are reported across 4 databases, spanning 44 distinct space groups.
What elements does NbN contain?
NbN contains N and Nb (2 elements).
Where does the data for NbN come from?
NbN data is cross-referenced from materials_project, cod, mpaloe.
Explore
Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
Analyze NbN in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →