Al6V6
Al6V6 has a DFT band gap of Metallic / not reported across 5 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Cmmm (No. 65)). Cross-validated across 4 computational databases.
Overview
Key Properties
Cross-validated computational properties for Al6V6, 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.
5
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al6V6, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0000 | -10.697 | 4.61 |
| — | — | — | — | — | 3.45 |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.49 |
Reference
Frequently Asked Questions
Common questions about Al6V6, answered from cross-validated data.
What is the band gap of Al6V6?
Al6V6 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Al6V6 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Al6V6 thermodynamically stable?
Yes — Al6V6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al6V6?
The lowest-energy reported polymorph of Al6V6 is orthorhombic symmetry, space group Cmmm (No. 65).
What is the density of Al6V6?
The computed density of the ground-state structure of Al6V6 is 4.61 g/cm³.
How many polymorphs of Al6V6 are known?
5 structures of Al6V6 are reported across 4 databases, spanning 3 distinct space groups.
What elements does Al6V6 contain?
Al6V6 contains Al and V (2 elements).
Where does the data for Al6V6 come from?
Al6V6 data is cross-referenced from materials_project, omat24, aflow, cod.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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