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

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	0.00000	0.33333	0.314	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.14550	0,m_y,m_z	0.00000	3.30000	5.60000
2	0.00000	0.66667	0.85450	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.83333	0.64550	0,m_y,m_z	0.00000	3.30000	5.60000
4	0.50000	0.16667	0.35450	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.33333	0.64550	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
6	0.00000	0.66667	0.35450	0,m_y,m_z	0.00000	3.30000	5.60000
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.83333	0.14550	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
8	0.50000	0.16667	0.85450	0,m_y,m_z	0.00000	3.30000	5.60000

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

Atom	x	y	z
1	0.00000	0.33333	0.31400
2	0.00000	0.66667	0.68600
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.83333	0.81400
4	0.50000	0.16667	0.18600
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.33333	0.81400
6	0.00000	0.66667	0.18600
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.83333	0.31400
8	0.50000	0.16667	0.68600

Reference: Y. Abbas, J. Rossat-Mignod and G. Quezel, Solid State Communications (1973) 12 985-991.
DOI: 10.1016/0038-1098(73)90021-5
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (0, 1/2, 1/2)

Transition Temperature: 7 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
3.876 6.713 13.718 90.00 90.00 90.00
Transformation from parent structure: (a,a+2b,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,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\|
Tb1	Tb	0.00000	0.33333	0.1455	8	0,m_y,m_z	0.0	3.3	5.6	6.50

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.14550	0,m_y,m_z	0.00000	3.30000	5.60000
2	0.00000	0.66667	0.85450	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.83333	0.64550	0,m_y,m_z	0.00000	3.30000	5.60000
4	0.50000	0.16667	0.35450	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.33333	0.64550	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
6	0.00000	0.66667	0.35450	0,m_y,m_z	0.00000	3.30000	5.60000
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.83333	0.14550	0,-m_y,-m_z	0.00000	-3.30000	-5.60000
8	0.50000	0.16667	0.85450	0,m_y,m_z	0.00000	3.30000	5.60000

[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
Positional structure from a determination at room temperature
See also NSD study of the sulphur compound by Abbas et al., Physica B+C, 86-88, 115 (1977). The model there was corrected with respect to the direction of the moment component on the ab plane. The previous model implied a lower symmetry and more than one irrep involved as primary.
Here we assume this correction is also valid for the selenium compound.
Tb moment: 6.5(2) angle with the c axis: 30(10) degrees

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim small irrep as primary

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

Tb2O2Se (#1.417)

Tb₂O₂Se (#1.417)