Nb3Al
Nb3Al has a DFT band gap of Metallic / not reported across 33 reported structures in 13 space groups; its lowest-energy polymorph is cubic (Pm-3n (No. 223)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Nb3Al, 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.
0.041 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
3 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nb3Al, 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. |
|---|---|---|---|---|---|
| Pm-3n (No. 223) | cubic | 0.00 | 0.0409 | -20.452 | 7.19 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.19 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.46 |
| Pm-3n (No. 223) | — | — | — | — | — |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 4.78 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 6.91 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 8.45 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.22 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.00 |
| P2 (No. 3) | Monoclinic | — | — | — | 8.14 |
| C222 (No. 21) | Orthorhombic | — | — | — | 6.64 |
Reference
Frequently Asked Questions
Common questions about Nb3Al, answered from cross-validated data.
What is the band gap of Nb3Al?
Nb3Al is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Nb3Al a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Nb3Al thermodynamically stable?
Nb3Al has a lowest energy above hull of 0.041 eV/atom (metastable).
What is the crystal structure of Nb3Al?
The lowest-energy reported polymorph of Nb3Al is cubic symmetry, space group Pm-3n (No. 223).
What is the density of Nb3Al?
The computed density of the ground-state structure of Nb3Al is 7.19 g/cm³.
How many polymorphs of Nb3Al are known?
33 structures of Nb3Al are reported across 3 databases, spanning 13 distinct space groups.
What elements does Nb3Al contain?
Nb3Al contains Al and Nb (2 elements).
Where does the data for Nb3Al come from?
Nb3Al 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).
Analyze Nb3Al in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →