Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals

摘要

Electronic band structures of the following compounds – Cs4Cd(As7)2, K2PdP2, K5CuAs2, Na2CuP and K3Cu3P2– all computed by means of the TB-LMTO-ASA code. The calculations show that for all compounds, the bonding states are occupied, while the antibonding orbitals are vacant. This confirms the partitioning of the valence electrons according to the Zintl–Klemm formalism.The data is related todoi.org/10.1016/j.jssc.2018.11.029(Ovchinnikov and Bobev, 2019) [1].