Nb2SiTe4
Nb2SiTe4 is a thermodynamically stable semiconducting compound containing niobium, silicon, and tellurium.
About Nb2SiTe4
Nb2SiTe4 is a distinct ternary compound composed of niobium, silicon, and tellurium. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, offering a reliable foundation for materials research.
This material exhibits semiconducting electronic character, making it a subject of interest for modern electronic and optoelectronic device architectures. Its structural complexity is highlighted by multiple reported configurations across various databases, underscoring its versatility in solid-state chemistry.
Key Properties
Cross-validated computational properties for Nb2SiTe4, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Nb2SiTe4. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Nb2SiTe4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.34 | 0.0000 | -6.195 | 6.33 |
| — | — | 0.27 | 0.0000 | -0.498 | — |
| P-1 (No. 2) | triclinic | 0.32 | 0.0018 | -6.193 | 6.18 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0443 | -6.151 | 6.15 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2030 | -0.226 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.2721 | -5.923 | 6.47 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2870 | -5.908 | 5.71 |
| P-1 (No. 2) | triclinic | 0.04 | 0.5071 | -5.688 | 3.69 |
| P-1 (No. 2) | triclinic | — | — | — | 6.19 |
| P-1 (No. 2) | triclinic | — | — | — | 6.21 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.15 |
| P-1 (No. 2) | triclinic | — | — | — | 6.15 |
Applications
Where Nb2SiTe4 is used.
Frequently Asked Questions
Common questions about Nb2SiTe4, answered from cross-validated data.
What is Nb2SiTe4?
Nb2SiTe4 is a thermodynamically stable semiconducting compound containing niobium, silicon, and tellurium.
What is Nb2SiTe4 used for?
What is the band gap of Nb2SiTe4?
Is Nb2SiTe4 a metal, semiconductor, or insulator?
Is Nb2SiTe4 thermodynamically stable?
What is the crystal structure of Nb2SiTe4?
What is the density of Nb2SiTe4?
How many polymorphs of Nb2SiTe4 are known?
What elements does Nb2SiTe4 contain?
Where does the data for Nb2SiTe4 come from?
How It Compares
As a unique ternary compound, Nb2SiTe4 occupies a specialized niche in materials science. It serves as a key representative of complex niobium-silicon-telluride systems, providing a stable platform for investigating the interplay between transition metals and chalcogenides in semiconducting materials.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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