caa a22 4500 467925607 CHVBK 20180406152928.0 cr unu---uuuuu 170328e20060101xx s 000 0 eng 10.1134/S0020168506010031 doi (NATIONALLICENCE)springer-10.1134/S0020168506010031 Electronic band structure and stability of fluorite-like phases in the Mg-Sn-B system [Elektronische Daten] [I. Shein, A. Ivanovskii] Self-consistent FLMTO-GGA calculations are used to analyze the electronic states and energy bands in cubic fluorite-like (Mg2Sn, "Mg2B,” Mg2SnBx) and hexagonal (MgB2) phases of the Mg-Sn-B system. Their electronic structure and chemical bonding are discussed, and their equilibrium lattice parameters, bulk moduli, and the derivatives of their bulk moduli are determined. According to the calculated energies of formation, the stability of the phases in question decreases in the order MgB2 > Mg2Sn > "Mg2B” > Mg2SnB. The positive energies of formation of Mg2SnB and "Mg2B” suggest that the synthesis of these phases from elements (Mg, Sn, and B) under equilibrium conditions is unlikely. Pleiades Publishing, Inc., 2006 Shein I. Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya ul. 91, 620219, Yekaterinburg, Russia aut Ivanovskii A. Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya ul. 91, 620219, Yekaterinburg, Russia aut Inorganic Materials Nauka/Interperiodica 42/1(2006-01-01), 7-13 0020-1685 42:1<7 2006 42 10789 https://doi.org/10.1134/S0020168506010031 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S0020168506010031 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Shein I. Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya ul. 91, 620219, Yekaterinburg, Russia aut NATIONALLICENCE 700 1- Ivanovskii A. Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya ul. 91, 620219, Yekaterinburg, Russia aut NATIONALLICENCE 773 0- Inorganic Materials Nauka/Interperiodica 42/1(2006-01-01), 7-13 0020-1685 42:1<7 2006 42 10789 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer