Crystal structure prediction and non-superconductivity of N-doped LuH₃at near ambient pressure

Lanthanide polyhydrides, which have attracted the attention of researchers, are considered as a potential candidate material for high-temperature superconductivity. Especially, it is reported that N-doped LuH₃exhibits near ambient superconductivity recently. It has attracted attention to room temperature superconductivity of ternary Lu-N-H systems at near ambient pressure. Here, we constructed a LuNH₃(N-doped LuH₃) compound to predict the crystal structural at relatively low pressures. We found a stable ternary LuNH₃structure with a tetragonalP4mmphase under 5 GPa. In addition, ourTccalculations show that theP4mmLuNH₃structure does not exhibit superconductivity down to 0.3 K at near ambient pressure due to the H atoms hardly contribute to acoustical phonons.