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: O. Gourdon, M. Gottschlich, J. Persson, C. de la Cruz, V. Petricek, M. A. McGuire, T. Bruckel, Journal of Solid State Chemistry (2014) 216 56 - 64
DOI: 10.1016/j.jssc.2014.05.001
Atomic positions from: ICSD #248694

Parent space group (paramagnetic phase): P6₃/mcm (#193)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 302(2) K
Experiment Temperature: 270 K

Lattice parameters of the magnetic unit cell:
6.80430 6.80430 4.72540 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P6₃/mc'm' (#193.260) (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: 6/mm'm' (27.6.105)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.33333	0.66667	0.00000	0.016	4	0,0,m_z	0.0	0.0	0.0	0.00
Fe1	Fe	0.33333	0.66667	0.00000	0.984	4	0,0,m_z	0.0	0.0	0.0	0.00
Mn2	Mn	0.24269	0.00000	0.25000	0.32	6	0,0,m_z	0.0	0.0	1.4	1.40
Fe2	Fe	0.24269	0.00000	0.25000	0.68	6	0,0,m_z	0.0	0.0	1.4	1.40

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	4

Comments:

NPD
Position structure from a determination at 310K
The moments are reported as average values of the mixed Mn/Fe sites. Here because of the format used, the moment is assigned to both atoms, separately.
FM along c
At this temperature only the Mn2/Fe2 site has a non-zero moment. Below 260K, the Mn1/Fe1 site becomes also ordered.
The moment value given here is only approximate. It was estimated from a figure of the paper.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary

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