NbB
NbB has a DFT band gap of Metallic / not reported across 305 reported structures in 37 space groups; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for NbB, 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.
305
4 databases, 37 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NbB, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -16.849 | 7.46 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.13 |
| P3221 (No. 154) | Trigonal | — | — | — | 6.64 |
| P1 (No. 1) | Triclinic | — | — | — | 5.08 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.87 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.53 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 6.49 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 7.03 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.45 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.77 |
| P3221 (No. 154) | Trigonal | — | — | — | 7.69 |
Reference
Frequently Asked Questions
Common questions about NbB, answered from cross-validated data.
What is the band gap of NbB?
NbB is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is NbB a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is NbB thermodynamically stable?
Yes — NbB sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NbB?
The lowest-energy reported polymorph of NbB is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of NbB?
The computed density of the ground-state structure of NbB is 7.46 g/cm³.
How many polymorphs of NbB are known?
305 structures of NbB are reported across 4 databases, spanning 37 distinct space groups.
What elements does NbB contain?
NbB contains B and Nb (2 elements).
Where does the data for NbB come from?
NbB data is cross-referenced from materials_project, 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).
- mpaloe — Data from mpaloe.
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