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In this work we explore the phase diagram of the binary Nb-S system fromambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystalstructure prediction. We find several new stable compositions and phases,especially in the high-pressure regime, and investigate their electronic,vibrational, and superconducting properties. Our calculations show that allmaterials, besides the low-pressure phases of pure sulfur, are metals with lowelectron-phonon coupling strengths and critical superconducting temperaturesbelow 15 K. Furthermore, we investigate the effects of phonon anharmonicity onlattice dynamics, electron-phonon interactions, and superconductivity for thenovel high-pressure phase of $\mathrm{Nb}_2\mathrm{S}$, demonstrating that theinclusion of anharmonicity stabilizes the lattice and enhances theelectron-phonon interaction.

Superconductivity and strong anharmonicity in novel Nb-S phases