MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

Reference: M. M. Hirschmann, A. S. Gibbs, F. Orlandi, D. Khalyavin, P. Manuel, V. Abdolazimi, A. Yaresko, J. Nuss, H. Takagi, A. P. Schnyder, A. W. Rost, PHYSICAL REVIEW MATERIALS (2022) 6 114202
DOI: 10.1103/PhysRevMaterials.6.114202
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pm-3m (#221)
Propagation vector(s):
k1 (1/2, 0, 0)
k2 (0, 1/2, 0)
k3 (0, 0, 0)
k4 (1/2, 1/2, 0)
Experiment Temperature: 1.5(5T) K

Lattice parameters of the magnetic unit cell:
10.15640 10.15640 5.07820 90.00 90.00 90.00
Transformation from parent structure: (2a,2b,c;1/2,1/2,0)
    [View matrix form]

BNS Magnetic Space Group: P4/mm'm' (#123.345) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 4/mm'm' (15.6.58)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Eu1_1	Eu	0.00000	0.50000	0.00000	2	0,0,m_z	0.0	0.0	6.45(6)	6.45
Eu1_2	Eu	0.25000	0.00000	0.50000	4	0,0,m_z	0.0	0.0	-6.45(6)	6.45
Eu1_3	Eu	0.75000	0.50000	0.50000	4	0,0,m_z	0.0	0.0	6.45(6)	6.45
Eu1_4	Eu	0.50000	0.50000	0.00000	1	0,0,m_z	0.0	0.0	6.45(6)	6.45
Eu1_5	Eu	0.00000	0.00000	0.00000	1	0,0,m_z	0.0	0.0	-6.45(6)	6.45

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mX5-	6	2	special-3	primary	2
mGM4+	3	3	special	primary	2
mM2+	3	1		secondary	1	YES

Comments:

NPD
Refined model for data at 1.5K and a magnetic field of 5T applied on the powder sample. See #3.22 for the structure reported at zero field.
The structure is described in the standard setting of the MSG, shifting the origin with respect to the parent basis.

Comments (symmetry):

3k magnetic structure, with a fourth propagation vector that can be considered an harmonic component.
6-dim 3k full irrep along a special direction restricted to two of the three k-vectors in the star as primary irrep
3-dim k=0 irrep as primary irrep corresponding to the FM component
The MSG allows a third irrep mM2+ with a single k=(1/2,1/2,0), which is present in the arrangement with a weight comparable to the other two irreps
The structure here is the one described in Table IV of the article. It does not coincide with that depicted in Figure2(b) of the same reference, which in fact corresponds to an equivalent domain-related spin arrangement, with opposite value for the mX5- component.

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus