The individual adsorption of arsenate As(V) and phosphate P(V) species on the magnetite Fe₃O₄(001) has been investigated using density functional theory (DFT) calculations. Magnetite is an earth abundant, low-cost and non-toxic metal oxide material of considerable interest that is increasingly used for the remediation of contaminated groundwater and soil. The work involved studying the interaction between the diprotonated or monoprotonated species and magnetite to simulate various pH conditions. The data described here are ASCII files containing the adsorption energy for all the binding configurations found. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).