Novel high-pressure phases in the Nb-S system

We explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using ab initio evolutionary crystal structure 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 reveal an intricate phase diagram with distinct building blocks in materials with 2D and 3D character, where all binary phases are superconducting metals.