International
Tables for
Crystallography
Volume A
Space-group symmetry
Edited by M. I. Aroyo

International Tables for Crystallography (2016). Vol. A, ch. 3.6, p. 862

Section 3.6.3.9. General and special positions with spins (magnetic moments)

D. B. Litvina*

aDepartment of Physics, The Eberly College of Science, Penn State – Berks Campus, The Pennsylvania State University, PO Box 7009, Reading, PA 19610–6009, USA
Correspondence e-mail: u3c@psu.edu

3.6.3.9. General and special positions with spins (magnetic moments)

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The entries under Positions, referred to as Wyckoff positions, consist of the General position, the upper block, followed by blocks of Special positions. The upper block of positions, the general position, is a set of symmetry-equivalent points where each point is left invariant only by the identity operation or, for magnetic groups [\ispecialfonts{\cal F}\!{\sfi 1}'], by the identity operation and time inversion, but by no other symmetry operations of the magnetic group. The lower blocks, the special positions, are sets of symmetry-equivalent points where each point is left invariant by at least one additional operation in addition to the identity operation, or, for magnetic space groups [\ispecialfonts{\cal F}\!{\sfi 1}'], in addition to the identity operation and time inversion.

For each block of positions the following information is provided:

Multiplicity: The multiplicity is the number of equivalent positions in the conventional unit cell of the non-primed group [{\cal F}] associated with the magnetic group.

Wyckoff letter: This letter is a coding scheme for the blocks of positions, starting with `a' at the bottom block and continuing upwards in alphabetical order.

Site symmetry: The site-symmetry group is the largest subgroup of the magnetic space group that leaves invariant the first position in each block of positions. This group is isomorphic to a subgroup of the point group of the magnetic group. An `oriented' symbol is used to show how the symmetry elements at a site are related to the conventional crystallographic basis, and the sequence of characters in the symbol correspond to the sequence of symmetry directions in the magnetic group symbol. Sets of equivalent symmetry directions that do not contribute any element to the site symmetry are represented by dots. Sets of symmetry directions having more than one equivalent direction may require more than one character if the site-symmetry group belongs to a lower crystal system. For example, for the 2c position of the magnetic space group P4′mm (99.3.825) the site-symmetry group is `2mm′.'. The two characters mm′ represent the secondary set of tetragonal symmetry directions, whereas the dot represents the tertiary tetragonal symmetry directions.

Coordinates of positions and components of magnetic moments: In each block of positions, the coordinates of each position are given. Immediately following each set of position coordinates are the components of the symmetry-allowed magnetic moment at that position. The components of the magnetic moment of the first position are determined from the given site-symmetry group. The components of the magnetic moments at the remaining positions are determined by applying the symmetry operations to the components of that magnetic moment at the first position.








































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