V5Si3
V5Si3 has a DFT band gap of Metallic / not reported across 17 reported structures in 3 space groups; its lowest-energy polymorph is tetragonal (I4/mcm (No. 140)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for V5Si3, 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.
17
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for V5Si3, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0000 | -12.707 | 5.47 |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0341 | -12.673 | 5.40 |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0449 | -12.662 | 5.35 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 6.48 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.16 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.47 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.38 |
| P63/mcm (No. 193) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 5.35 |
Reference
Frequently Asked Questions
Common questions about V5Si3, answered from cross-validated data.
What is the band gap of V5Si3?
V5Si3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is V5Si3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is V5Si3 thermodynamically stable?
Yes — V5Si3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of V5Si3?
The lowest-energy reported polymorph of V5Si3 is tetragonal symmetry, space group I4/mcm (No. 140).
What is the density of V5Si3?
The computed density of the ground-state structure of V5Si3 is 5.47 g/cm³.
How many polymorphs of V5Si3 are known?
17 structures of V5Si3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does V5Si3 contain?
V5Si3 contains Si and V (2 elements).
Where does the data for V5Si3 come from?
V5Si3 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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