Si2V6
Si2V6 has a DFT band gap of Metallic / not reported across 41 reported structures in 6 space groups; its lowest-energy polymorph is cubic (Pm-3n (No. 223)). Cross-validated across 2 computational databases.
Overview
Key Properties
Cross-validated computational properties for Si2V6, aggregated across 2 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
41
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Si2V6, 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 | 0.0000 | -13.258 | 5.85 |
| Im-3m (No. 229) | cubic | 0.00 | 1.1180 | -12.140 | 5.04 |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Si2V6, answered from cross-validated data.
What is the band gap of Si2V6?
Si2V6 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Si2V6 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Si2V6 thermodynamically stable?
Yes — Si2V6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Si2V6?
The lowest-energy reported polymorph of Si2V6 is cubic symmetry, space group Pm-3n (No. 223).
What is the density of Si2V6?
The computed density of the ground-state structure of Si2V6 is 5.85 g/cm³.
How many polymorphs of Si2V6 are known?
41 structures of Si2V6 are reported across 2 databases, spanning 6 distinct space groups.
What elements does Si2V6 contain?
Si2V6 contains Si and V (2 elements).
Where does the data for Si2V6 come from?
Si2V6 data is cross-referenced from materials_project, aflow.
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Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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