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+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
6	-x,-y+1/2,z,-1	{ 2'₀₀₁ \| 0 1/2 0 }
7	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
8	x,y+1/2,-z,-1	{ m'₀₀₁ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Li	Li	0.00000	0.25000	0.12500	4
F11	F	0.21830	0.58550	0.54370	8
F12	F	0.16450	0.46830	0.79370	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.62500	m_x,m_y,0	0.00000	2.20000	0.00000
2	0.00000	0.75000	0.37500	m_x,m_y,0	0.00000	2.20000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.75000	0.12500	-m_x,-m_y,0	0.00000	-2.20000	0.00000
4	0.50000	0.25000	0.87500	-m_x,-m_y,0	0.00000	-2.20000	0.00000

Atom	x	y	z
1	0.00000	0.25000	0.12500
2	0.00000	0.75000	0.87500
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.75000	0.62500
4	0.50000	0.25000	0.37500

Atom	x	y	z
1	0.21830	0.58550	0.54370
2	0.28170	0.41450	0.04370
3	0.78170	0.41450	0.45630
4	0.71830	0.58550	0.95630
(1/2,1/2,1/2)' + set click here to show and hide
5	0.71830	0.08550	0.04370
6	0.78170	0.91450	0.54370
7	0.28170	0.91450	0.95630
8	0.21830	0.08550	0.45630

Atom	x	y	z
1	0.16450	0.46830	0.79370
2	0.33550	0.53170	0.29370
3	0.83550	0.53170	0.20630
4	0.66450	0.46830	0.70630
(1/2,1/2,1/2)' + set click here to show and hide
5	0.66450	0.96830	0.29370
6	0.83550	0.03170	0.79370
7	0.33550	0.03170	0.70630
8	0.16450	0.96830	0.20630

Reference: C. Kraemer, N. Nikseresht, J.O. Piatek, N. Tsyrulin, B.D. Piazza, K. Kiefer, B. Klemke, T.F. Rosenbaum, G. Aeppli, C. Gannarelli, K. Prokes, A. Podlesnyak, T. Strassle, L. Keller, O. Zaharko, K.W. Kramer and H.M. Ronnow, Science (2012) 336 1416-1419.
DOI: 10.1126/science.1221878
Atomic positions from: same reference

Parent space group (paramagnetic phase): I4₁/a (#88)
Propagation vector: k1 (1, 1, 1)

Transition Temperature: 373 K

Lattice parameters of the magnetic unit cell:
5.16200 5.16200 10.7000 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_C2₁/c (#14.84) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (5.2.13)
    [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\|
Er	Er	0.00000	0.25000	0.62500	4	m_x,m_y,0	0.0	2.2(1)	0.0	2.20

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.62500	m_x,m_y,0	0.00000	2.20000	0.00000
2	0.00000	0.75000	0.37500	m_x,m_y,0	0.00000	2.20000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.75000	0.12500	-m_x,-m_y,0	0.00000	-2.20000	0.00000
4	0.50000	0.25000	0.87500	-m_x,-m_y,0	0.00000	-2.20000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action
mM2	2	2	special	primary

Comments:

NSD, NPD
F site positions not given in reference. Approximate values taken from
similar LiYF4 (icsd_73709)
oblique moment direction on the plane xy allowed by symmetry
reference uses origin choice 1. It has been passed to origin choice 2.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (5 possible)

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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

LiErF4 (#1.35)

LiErF₄ (#1.35)