Abstract

First-principles Density Functional Theory (DFT) evolutionary searches were carried out for magnesium stannide Mg2Sn structures. The well-known hexagonal structure of P63/mmc symmetry is shown to transform to orthorhombic Pmmm structure under pressure Р~5.1 GPa. The last one is stable up to pressures Р ~ 250 GPa. It can exist together with orthorhombic Cmmm structure.

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