biostudies-literatureOvchinnikov AU.S. Department of EnergyBasic Energy SciencesOffice of Science446-450https://www.ebi.ac.uk/biostudies/studies/S-EPMC6312832biostudies-literatureUnknown22Electronic 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. <i>The data is related to</i>doi.org/10.1016/j.jssc.2018.11.029 (Ovchinnikov and Bobev, 2019) [1].Data in briefData from the electronic band structures of several Zintl phases with group 15 elements and the transition metals.PMC6312832DE-SC0008885Bobev SOvchinnikov AfalseData from the electronic band structures of several Zintl phases with group 15 elements and the transition metals.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. <i>The data is related to</i>doi.org/10.1016/j.jssc.2018.11.029 (Ovchinnikov and Bobev, 2019) [1].2019-01-01T00:00:00Z2019 Feb2025-04-19T22:52:36.25Z2019-03-26T22:55:09ZS-EPMC63128323061992110.1016/j.dib.2018.12.040