Magnetic symmetry in the Bilbao Crystallographic Server: a computer program to provide systematic absences of magnetic neutron diffraction

Abstract

MAGNEXTis a new computer program available from the Bilbao Crystallographic Server (http://www.cryst.ehu.es) that provides symmetry-forced systematic absences or extinction rules of magnetic nonpolarized neutron diffraction. For any chosen Shubnikov magnetic space group, the program lists all systematic absences, and it can also be used to obtain the list of the magnetic space groups compatible with a particular set of observed systematic absences. Absences corresponding to specific ordering modes can be derived by introducing effective symmetry operations associated with them. Although systematic extinctions in neutron diffraction do not possess the strong symmetry-resolving power of those in nonmagnetic crystallography, they can be important for the determination of some magnetic structures. In addition,MAGNEXTprovides the symmetry-adapted form of the magnetic structure factor for different types of diffraction vectors, which can then be used to predict additional extinctions caused by some prevailing orientation of the atomic magnetic moments. This program, together with a database containing comprehensive general information on the symmetry operations and the Wyckoff positions of the 1651 magnetic space groups, is the starting point of a new section in the Bilbao Crystallographic Server devoted to magnetic symmetry and its applications.