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,-z,+1	{ 2₁₀₀ \| 0 }
3	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
4	-x,y,z+1/2,+1	{ m₁₀₀ \| 0 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+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
(1/2,1/2,0)' + set click here to show and hide
9	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
10	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
11	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
12	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
(0,0,1/2)' + set click here to show and hide
13	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
14	x,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
15	-x,-y,-z,-1	{ -1' \| 0 }
16	-x,y,z,-1	{ m'₁₀₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
S1	S	0.00000	0.00000	0.00000	4
O1	O	0.50000	0.83334	0.32000	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.83334	0.13600	0,m_y,m_z	0.00000	0.00000	-7.20000
2	0.50000	0.16666	0.86400	0,-m_y,-m_z	0.00000	0.00000	7.20000
(1/2,1/2,1/2) + set click here to show and hide
3	0.00000	0.33334	0.63600	0,m_y,m_z	0.00000	0.00000	-7.20000
4	0.00000	0.66666	0.36400	0,-m_y,-m_z	0.00000	0.00000	7.20000
(1/2,1/2,0)' + set click here to show and hide
5	0.00000	0.33334	0.13600	0,-m_y,-m_z	0.00000	0.00000	7.20000
6	0.00000	0.66666	0.86400	0,m_y,m_z	0.00000	0.00000	-7.20000
(0,0,1/2)' + set click here to show and hide
7	0.50000	0.83334	0.63600	0,-m_y,-m_z	0.00000	0.00000	7.20000
8	0.50000	0.16666	0.36400	0,m_y,m_z	0.00000	0.00000	-7.20000

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.50000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.50000	0.83334	0.32000
2	0.50000	0.16666	0.68000
(1/2,1/2,1/2) + set click here to show and hide
3	0.00000	0.33334	0.82000
4	0.00000	0.66666	0.18000
(1/2,1/2,0)' + set click here to show and hide
5	0.00000	0.33334	0.32000
6	0.00000	0.66666	0.68000
(0,0,1/2)' + set click here to show and hide
7	0.50000	0.83334	0.82000
8	0.50000	0.16666	0.18000

Reference: Y. Abbas, J. Rossat-Mignod, G. Quezel and C. Vettier, Solid State Communications (1974) 14 1115-1118.
DOI: 10.1016/0038-1098(74)90285-3
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (1/2, 1/2, 1/2)

Transition Temperature: 5.8 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
3.79200 6.56790 13.17400 90.00 90.00 90.00
Transformation from parent structure: (-a-b,a-b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_c2/c (#15.90) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b-c,-a,2b+c;0,0,1/4)
    [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\|
Dy1	Dy	0.50000	0.83334	0.13600	8	0,m_y,m_z	0.0	0.0	-7.2(5)	7.20

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.83334	0.13600	0,m_y,m_z	0.00000	0.00000	-7.20000
2	0.50000	0.16666	0.86400	0,-m_y,-m_z	0.00000	0.00000	7.20000
(1/2,1/2,1/2) + set click here to show and hide
3	0.00000	0.33334	0.63600	0,m_y,m_z	0.00000	0.00000	-7.20000
4	0.00000	0.66666	0.36400	0,-m_y,-m_z	0.00000	0.00000	7.20000
(1/2,1/2,0)' + set click here to show and hide
5	0.00000	0.33334	0.13600	0,-m_y,-m_z	0.00000	0.00000	7.20000
6	0.00000	0.66666	0.86400	0,m_y,m_z	0.00000	0.00000	-7.20000
(0,0,1/2)' + set click here to show and hide
7	0.50000	0.83334	0.63600	0,-m_y,-m_z	0.00000	0.00000	7.20000
8	0.50000	0.16666	0.36400	0,m_y,m_z	0.00000	0.00000	-7.20000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mL1-	1	3	primary	2

Comments:

NPD
The propagation vector in the original reference is given with respect to the orthogonal unit cell, and not with respect to the unit cell of the trigonal structure.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1 single irrep active
The irrep star has three wave vectors (1/2,0,1/2), (0,1/2,1/2) and (1/2,1/2,1/2) which correspond to the propagation vectors of three equivalent domain-related descriptions of the spin arrangement.

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

Dy2O2S (#1.211)

Dy₂O₂S (#1.211)