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	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
(1/2,0,0)' + set click here to show and hide
5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
7	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
8	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Te1_1	Te	0.03113	0.25	0.81225	4
Te1_2	Te	0.28113	0.25	0.31226	4
Sb1_1	Sb	0.875	0.25	0	4
Sb1_2	Sb	0.125	0.25	0.5	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.19409	0.25000	0.13818	0,m_y,0	0.00000	7.42800	0.00000
2	0.80591	0.75000	0.86182	0,m_y,0	0.00000	7.42800	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.69409	0.25000	0.13818	0,-m_y,0	0.00000	-7.42800	0.00000
4	0.30591	0.75000	0.86182	0,-m_y,0	0.00000	-7.42800	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.44409	0.25000	0.63818	0,m_y,0	0.00000	7.42800	0.00000
2	0.55591	0.75000	0.36182	0,m_y,0	0.00000	7.42800	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.94409	0.25000	0.63818	0,-m_y,0	0.00000	-7.42800	0.00000
4	0.05591	0.75000	0.36182	0,-m_y,0	0.00000	-7.42800	0.00000

Atom	x	y	z
1	0.03113	0.25000	0.81225
2	0.96887	0.75000	0.18775
(1/2,0,0)' + set click here to show and hide
3	0.53113	0.25000	0.81225
4	0.46887	0.75000	0.18775

Atom	x	y	z
1	0.28113	0.25000	0.31226
2	0.71887	0.75000	0.68774
(1/2,0,0)' + set click here to show and hide
3	0.78113	0.25000	0.31226
4	0.21887	0.75000	0.68774

Atom	x	y	z
1	0.87500	0.25000	0.00000
2	0.12500	0.75000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.37500	0.25000	0.00000
4	0.62500	0.75000	0.00000

Atom	x	y	z
1	0.12500	0.25000	0.50000
2	0.87500	0.75000	0.50000
(1/2,0,0)' + set click here to show and hide
3	0.62500	0.25000	0.50000
4	0.37500	0.75000	0.50000

Reference: I. Plokhikh, V. Pomjakushin, D. J. Gawryluk, O. Zaharko, E. Pomjakushina, J. Magn. Magn. Mater. (2023) 583 171009
DOI: 10.1016/j.jmmm.2023.171009
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k2 (1/2, 0, 1/4)

Transition Temperature: 6.7 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
8.45747(17) 4.22873(8) 18.8188(11) 90 102.9893 90
Transformation from parent structure: (2a,b,-a-2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: 'P_a2₁/m' (#11.55) (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: 2/m1' (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_1	Dy	0.19409	0.25	0.13818	4	0,m_y,0	0.0	7.428(14)	0.0	7.43
Dy1_2	Dy	0.44409	0.25	0.63818	4	0,m_y,0	0.0	7.428(14)	0.0	7.43

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.19409	0.25000	0.13818	0,m_y,0	0.00000	7.42800	0.00000
2	0.80591	0.75000	0.86182	0,m_y,0	0.00000	7.42800	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.69409	0.25000	0.13818	0,-m_y,0	0.00000	-7.42800	0.00000
4	0.30591	0.75000	0.86182	0,-m_y,0	0.00000	-7.42800	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.44409	0.25000	0.63818	0,m_y,0	0.00000	7.42800	0.00000
2	0.55591	0.75000	0.36182	0,m_y,0	0.00000	7.42800	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.94409	0.25000	0.63818	0,-m_y,0	0.00000	-7.42800	0.00000
4	0.05591	0.75000	0.36182	0,-m_y,0	0.00000	-7.42800	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mW1W3	8	4	special	primary	2

Comments:

NPD, HRPT PSI 2.45A
double-wall V container to mitigate absorption
Positional structure from 12K data
Model based on one of two propagation vectors coexisting below TN, assuming the coexistence of two phases
Structure described in the standard setting of the MSG (transformation of the basis with respect to that of the parent space group is indicated)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
4-dim small irrep along a special direction.

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

DySbTe (#1.766)