Nb3Si2
Nb3Si2 has a DFT band gap of Metallic / not reported across 45 reported structures in 13 space groups; its lowest-energy polymorph is tetragonal (P4/mbm (No. 127)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Nb3Si2, 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.
0.019 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.
45
3 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nb3Si2, 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. |
|---|---|---|---|---|---|
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0193 | -19.036 | 6.94 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 5.45 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.42 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.66 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.24 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 6.93 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 6.98 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 6.96 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 6.01 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.79 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.88 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.57 |
Reference
Frequently Asked Questions
Common questions about Nb3Si2, answered from cross-validated data.
What is the band gap of Nb3Si2?
Nb3Si2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Nb3Si2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Nb3Si2 thermodynamically stable?
Nb3Si2 has a lowest energy above hull of 0.019 eV/atom (near hull (likely stable)).
What is the crystal structure of Nb3Si2?
The lowest-energy reported polymorph of Nb3Si2 is tetragonal symmetry, space group P4/mbm (No. 127).
What is the density of Nb3Si2?
The computed density of the ground-state structure of Nb3Si2 is 6.94 g/cm³.
How many polymorphs of Nb3Si2 are known?
45 structures of Nb3Si2 are reported across 3 databases, spanning 13 distinct space groups.
What elements does Nb3Si2 contain?
Nb3Si2 contains Nb and Si (2 elements).
Where does the data for Nb3Si2 come from?
Nb3Si2 data is cross-referenced from materials_project, mpaloe.
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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).
- mpaloe — Data from mpaloe.
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