NiTe2
nickel ditelluride · nickel(IV) telluride
Nickel ditelluride is a stable, metallic compound consisting of nickel and tellurium that is widely studied for its diverse structural configurations.
About nickel ditelluride
Nickel ditelluride is a metallic compound composed of nickel and tellurium. As a thermodynamically stable phase, it maintains a robust structural integrity that makes it a subject of significant interest in materials science research. Its metallic nature distinguishes it from many other dichalcogenides that exhibit semiconducting behavior.
Due to its high structural diversity, this compound has been extensively documented across multiple databases. Its stability and electronic characteristics suggest potential utility in applications requiring conductive transition metal-based thin films or catalytic surfaces.
Key Properties
Cross-validated computational properties for nickel ditelluride, aggregated across 5 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 NiTe2. 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 NiTe2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0000 | -21.164 | 7.50 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0700 | -21.094 | 8.01 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 7.25 |
| Pc (No. 7) | Monoclinic | — | — | — | 7.18 |
| Pc (No. 7) | Monoclinic | — | — | — | 7.27 |
| P1 (No. 1) | Triclinic | — | — | — | 5.34 |
| P1 (No. 1) | Triclinic | — | — | — | 6.94 |
| P1 (No. 1) | Triclinic | — | — | — | 6.58 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 4.77 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 5.75 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 5.62 |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.36 |
Applications
Where nickel ditelluride is used.
Frequently Asked Questions
Common questions about nickel ditelluride, answered from cross-validated data.
What is NiTe2?
Nickel ditelluride is a stable, metallic compound consisting of nickel and tellurium that is widely studied for its diverse structural configurations.
What is NiTe2 used for?
What is the band gap of NiTe2?
Is NiTe2 a metal, semiconductor, or insulator?
Is NiTe2 thermodynamically stable?
What is the crystal structure of NiTe2?
What is the density of NiTe2?
How many polymorphs of NiTe2 are known?
What elements does NiTe2 contain?
Where does the data for NiTe2 come from?
How It Compares
As a standout member of the transition metal dichalcogenide family, nickel ditelluride is notable for its metallic electronic character and inherent thermodynamic stability. Unlike many of its counterparts that are primarily investigated for their semiconducting properties, this material provides a unique platform for studying metallic behavior within a layered dichalcogenide framework.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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