Nb2Al
Nb2Al has a DFT band gap of Metallic / not reported across 68 reported structures in 18 space groups; its lowest-energy polymorph is tetragonal (P42/mnm (No. 136)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Nb2Al, 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.
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.
68
3 databases, 18 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nb2Al, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0000 | -19.079 | 6.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.69 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 6.89 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 6.83 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.50 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.29 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.44 |
| Pm (No. 6) | Monoclinic | — | — | — | 8.57 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.20 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.42 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.68 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 6.79 |
Reference
Frequently Asked Questions
Common questions about Nb2Al, answered from cross-validated data.
What is the band gap of Nb2Al?
Nb2Al is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Nb2Al a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Nb2Al thermodynamically stable?
Yes — Nb2Al sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Nb2Al?
The lowest-energy reported polymorph of Nb2Al is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of Nb2Al?
The computed density of the ground-state structure of Nb2Al is 6.83 g/cm³.
How many polymorphs of Nb2Al are known?
68 structures of Nb2Al are reported across 3 databases, spanning 18 distinct space groups.
What elements does Nb2Al contain?
Nb2Al contains Al and Nb (2 elements).
Where does the data for Nb2Al come from?
Nb2Al data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other A15 Superconductors 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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