Nb6Si2
Nb6Si2 has a DFT band gap of Metallic / not reported across 18 reported structures in 11 space groups; its lowest-energy polymorph is tetragonal (P42/n (No. 86)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Nb6Si2, 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.
0.013 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
4 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nb6Si2, 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. |
|---|---|---|---|---|---|
| P42/n (No. 86) | tetragonal | 0.00 | 0.0129 | -21.213 | 7.41 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0487 | -21.177 | 7.36 |
| Pm-3n (No. 223) | cubic | 0.00 | 0.1118 | -21.114 | 7.56 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2196 | -21.007 | 7.48 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.2527 | -20.973 | 7.38 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.5005 | -20.726 | 7.14 |
| P63/mmc (No. 194) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.94 |
| Pm-3n (No. 223) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Nb6Si2, answered from cross-validated data.
What is the band gap of Nb6Si2?
Nb6Si2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Nb6Si2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Nb6Si2 thermodynamically stable?
Nb6Si2 has a lowest energy above hull of 0.013 eV/atom (near hull (likely stable)).
What is the crystal structure of Nb6Si2?
The lowest-energy reported polymorph of Nb6Si2 is tetragonal symmetry, space group P42/n (No. 86).
What is the density of Nb6Si2?
The computed density of the ground-state structure of Nb6Si2 is 7.41 g/cm³.
How many polymorphs of Nb6Si2 are known?
18 structures of Nb6Si2 are reported across 4 databases, spanning 11 distinct space groups.
What elements does Nb6Si2 contain?
Nb6Si2 contains Nb and Si (2 elements).
Where does the data for Nb6Si2 come from?
Nb6Si2 data is cross-referenced from materials_project, aflow, cod, omat24.
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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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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