Nb3Ga
Nb3Ga has a DFT band gap of Metallic / not reported across 20 reported structures in 8 space groups; its lowest-energy polymorph is cubic (Pm-3n (No. 223)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Nb3Ga, 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.
0.058 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.
20
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nb3Ga, 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 | 0.0584 | -21.635 | 8.30 |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 6.30 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 8.40 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.35 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 7.37 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.60 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.90 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.49 |
| P63mc (No. 186) | Hexagonal | — | — | — | 7.61 |
| P63mc (No. 186) | Hexagonal | — | — | — | 7.74 |
| Pm-3n (No. 223) | Cubic | — | — | — | 8.28 |
Reference
Frequently Asked Questions
Common questions about Nb3Ga, answered from cross-validated data.
What is the band gap of Nb3Ga?
Nb3Ga is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Nb3Ga a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Nb3Ga thermodynamically stable?
Nb3Ga has a lowest energy above hull of 0.058 eV/atom (metastable).
What is the crystal structure of Nb3Ga?
The lowest-energy reported polymorph of Nb3Ga is cubic symmetry, space group Pm-3n (No. 223).
What is the density of Nb3Ga?
The computed density of the ground-state structure of Nb3Ga is 8.30 g/cm³.
How many polymorphs of Nb3Ga are known?
20 structures of Nb3Ga are reported across 3 databases, spanning 8 distinct space groups.
What elements does Nb3Ga contain?
Nb3Ga contains Ga and Nb (2 elements).
Where does the data for Nb3Ga come from?
Nb3Ga data is cross-referenced from materials_project, jarvis, mpaloe.
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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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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