Rare earth (RE) borides have garnered significant attention due to their high mechanical strength, superconductivity, and novel electronic properties. In this study, we systematically investigate the structural, electronic, and mechanical properties of RE neodymium borides across a wide range of pressures. Various stoichiometries of Nd-B compounds are predicted using the unbiased CALYPSO structure search method and density functional theory calculations. Our findings indicate that the newly predicted NdB