Nb3Si2
Nb3Si2 has a DFT band gap of Metallic / not reported across 46 reported structures in 13 space groups; its reference structure is tetragonal (P4/mbm (No. 127)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Nb3Si2, 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.
0.019 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
46
4 databases, 13 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Nb3Si2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
—
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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0189 | -0.650 | — |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0193 | -19.036 | 6.94 |
| C2 (No. 5) | monoclinic | — | — | — | 3.86 |
| P1 (No. 1) | triclinic | — | — | — | 4.75 |
| P1 (No. 1) | triclinic | — | — | — | 4.32 |
| P-1 (No. 2) | triclinic | — | — | — | 8.00 |
| P-1 (No. 2) | triclinic | — | — | — | 4.63 |
| P-1 (No. 2) | triclinic | — | — | — | 3.67 |
| P-1 (No. 2) | triclinic | — | — | — | 6.52 |
| P-1 (No. 2) | triclinic | — | — | — | 7.88 |
| C2 (No. 5) | monoclinic | — | — | — | 7.59 |
| C2 (No. 5) | monoclinic | — | — | — | 6.01 |
Reference
Frequently Asked Questions
Common questions about Nb3Si2, answered from cross-validated data.
What is the band gap of Nb3Si2?
The reported DFT structures of Nb3Si2 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is Nb3Si2 a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is Nb3Si2 thermodynamically stable?
Nb3Si2 has a lowest energy above hull of 0.019 eV/atom (near hull).
What is the crystal structure of Nb3Si2?
The reference structure 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?
46 structures of Nb3Si2 are reported across 4 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 oqmd, materials_project, mpaloe.
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Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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