NiTe
NiTe is a thermodynamically stable, metallic nickel telluride compound known for its extensive structural diversity.
About NiTe
NiTe is a metallic nickel telluride compound that occupies a stable position on the thermodynamic convex hull. Its electronic character is defined by its metallic nature, lacking a band gap, which makes it a subject of significant interest in condensed matter physics and materials science. The compound exhibits remarkable structural versatility, evidenced by a vast number of reported structures across multiple databases, highlighting its complex phase behavior. This structural richness allows researchers to explore various coordination environments and potential functional properties within the nickel-tellurium system. Its stability and metallic conductivity make it a foundational material for investigating transition metal chalcogenides and their potential in electronic or catalytic applications.
Key Properties
Cross-validated computational properties for NiTe, aggregated across 6 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 NiTe. 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 NiTe, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -0.175 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -18.890 | 7.17 |
| — | — | 0.00 | 0.0005 | -0.204 | — |
| — | — | 0.00 | 0.0037 | -0.201 | — |
| — | — | 0.00 | 0.0043 | -0.200 | — |
| — | — | 0.00 | 0.0044 | -0.200 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0146 | -0.160 | — |
| — | — | 0.00 | 0.0300 | -0.175 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0367 | -18.853 | 8.48 |
| — | — | 0.00 | 0.0566 | -0.148 | — |
| — | — | 0.00 | 0.1239 | -0.081 | — |
| — | — | 0.00 | 0.1282 | -0.076 | — |
Applications
Where NiTe is used.
Frequently Asked Questions
Common questions about NiTe, answered from cross-validated data.
What is NiTe?
NiTe is a thermodynamically stable, metallic nickel telluride compound known for its extensive structural diversity.
What is NiTe used for?
What is the band gap of NiTe?
Is NiTe a metal, semiconductor, or insulator?
Is NiTe thermodynamically stable?
What is the crystal structure of NiTe?
How many polymorphs of NiTe are known?
What elements does NiTe contain?
Where does the data for NiTe come from?
How It Compares
As a thermodynamically stable member of the nickel telluride family, NiTe serves as a primary reference point for understanding the phase stability and metallic behavior of binary transition metal chalcogenides. It represents a robust baseline for studies into how stoichiometry and structural arrangement influence the electronic properties of similar metal-telluride systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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