The global investigation for sustainable and energy-efficient materials has driven interest in multifunctional intermetallic compounds. Zirconium-based tellurides, such as the \({\text{Zr}}_{6} {\text{MTe}}_{2}\) system, are promising candidates due to their unique layered structures, but their fundamental properties remain underexplored. Therefore, the present investigation employs density functional theory to evaluate the structural, electronic, plasmonic, and thermoelectric transport characteristics of intermetallic \({\text{Zr}}_{6} {\text{MTe}}_{2} \left( {{\text{M}} = {\text{Co}},{\text{Ni}}} \right)\) compounds. The structural stability of the studied layered intermetallic compounds is confirmed through optimized lattice parameters as well as negative formation energies. Electronic structure calculations reveal metallic behavior, with strong d-orbital contributions at the Fermi level and mixed covalent–metallic bonding characteristics, indicating robust conductivity along with potential anisotropic transport. Plasmonic investigations highlight pronounced ultraviolet resonances with low damping and high-quality factors, suggesting suitability for nanophotonic and ultraviolet plasmonic applications. Thermoelectric transport analysis further supports metallic conduction, characterized by low Seebeck coefficients, high electrical conductivity alongside tunable power factors, pointing toward possible improvement in efficiency via doping or Fermi level engineering. Finally, our investigated \({\text{Zr}}_{6} {\text{MTe}}_{2}\) compounds emerge as stable multifunctional intermetallic systems, offering significant potential for next-generation plasmonic, energy conversion, and thermoelectric device applications.
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