MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,-y+1/2,-z,+1	{ -1 \| 0 1/2 0 }
(0,1/2,0)' + set click here to show and hide
3	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
W1	W	0.27320	0.48095	0.33850	4
O1	O	0.84790	0.11090	0.34940	4
O2	O	0.23770	0.37525	0.18100	4
O3	O	0.66400	0.39390	0.43810	4
O4	O	0.27790	0.13430	0.08900	4
Li1	Li	0.94300	0.28650	0.23600	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.25000	0.00000	m_x,m_y,m_z	0.65000	0.00000	0.00000
(0,1/2,0)' + set click here to show and hide
2	0.50000	0.75000	0.00000	-m_x,-m_y,-m_z	-0.65000	0.00000	0.00000

Atom	x	y	z
1	0.27320	0.48095	0.33850
2	0.72680	0.01905	0.66150
(0,1/2,0)' + set click here to show and hide
3	0.27320	0.98095	0.33850
4	0.72680	0.51905	0.66150

Atom	x	y	z
1	0.84790	0.11090	0.34940
2	0.15210	0.38910	0.65060
(0,1/2,0)' + set click here to show and hide
3	0.84790	0.61090	0.34940
4	0.15210	0.88910	0.65060

Atom	x	y	z
1	0.23770	0.37525	0.18100
2	0.76230	0.12475	0.81900
(0,1/2,0)' + set click here to show and hide
3	0.23770	0.87525	0.18100
4	0.76230	0.62475	0.81900

Atom	x	y	z
1	0.66400	0.39390	0.43810
2	0.33600	0.10610	0.56190
(0,1/2,0)' + set click here to show and hide
3	0.66400	0.89390	0.43810
4	0.33600	0.60610	0.56190

Atom	x	y	z
1	0.27790	0.13430	0.08900
2	0.72210	0.36570	0.91100
(0,1/2,0)' + set click here to show and hide
3	0.27790	0.63430	0.08900
4	0.72210	0.86570	0.91100

Atom	x	y	z
1	0.94300	0.28650	0.23600
2	0.05700	0.21350	0.76400
(0,1/2,0)' + set click here to show and hide
3	0.94300	0.78650	0.23600
4	0.05700	0.71350	0.76400

Reference: K.M. Ranjith, R. Nath, M. Skoulatos, L. Keller, D. Kasinathan, Y. Skourski and A.A. Tsirlin, Physical Review B (2015) 92 094426.
DOI: 10.1103/physrevb.92.094426
Atomic positions from: ICSD #92854

Parent space group (paramagnetic phase): P-1 (#2)
Propagation vector: k1 (0, 1/2, 0)

Transition Temperature: 3.9 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
4.96690 10.99380 5.88830 70.72 85.99 66.04
Transformation from parent structure: (a,2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_S-1 (#2.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,-c,b;0,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1' (2.2.4)
    [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\|
Cu1	Cu	0.50000	0.25000	0.00000	2	m_x,m_y,m_z	0.65(4)	0.0	0.0	0.65

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.25000	0.00000	m_x,m_y,m_z	0.65000	0.00000	0.00000
(0,1/2,0)' + set click here to show and hide
2	0.50000	0.75000	0.00000	-m_x,-m_y,-m_z	-0.65000	0.00000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mY1-	1	1	primary	3

Comments:

NPD
Position structure from a determination at room temperature retrieved from ICSD
The direction of the Fe moment is said to lie on the ac plane but is not specified. It is taken here along the a direction.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (1 possible)
1-dim irrep as primary

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

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Li2CuW2O8 (#1.449)

Li₂CuW₂O₈ (#1.449)