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
Sb1_1	Sb	0.75	0.25	0.75	4
Sb1_2	Sb	0	0.25	0.25	4
Te2_1	Te	0.09445	0.25	-0.0611	4
Te2_2	Te	0.34445	0.25	0.4389	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18110	0.25000	0.11220	0,m_y,0	0.00000	4.98500	0.00000
2	0.81890	0.75000	0.88780	0,m_y,0	0.00000	4.98500	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.68110	0.25000	0.11220	0,-m_y,0	0.00000	-4.98500	0.00000
4	0.31890	0.75000	0.88780	0,-m_y,0	0.00000	-4.98500	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.43110	0.25000	0.61220	0,m_y,0	0.00000	4.98500	0.00000
2	0.56890	0.75000	0.38780	0,m_y,0	0.00000	4.98500	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.93110	0.25000	0.61220	0,-m_y,0	0.00000	-4.98500	0.00000
4	0.06890	0.75000	0.38780	0,-m_y,0	0.00000	-4.98500	0.00000

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

Atom	x	y	z
1	0.00000	0.25000	0.25000
2	0.00000	0.75000	0.75000
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.25000	0.25000
4	0.50000	0.75000	0.75000

Atom	x	y	z
1	0.09445	0.25000	0.93890
2	0.90555	0.75000	0.06110
(1/2,0,0)' + set click here to show and hide
3	0.59445	0.25000	0.93890
4	0.40555	0.75000	0.06110

Atom	x	y	z
1	0.34445	0.25000	0.43890
2	0.65555	0.75000	0.56110
(1/2,0,0)' + set click here to show and hide
3	0.84445	0.25000	0.43890
4	0.15555	0.75000	0.56110

Reference: I. Plokhikh, V. Pomjakushin, D. J. Gawryluk, O. Zaharko, E. Pomjakushina, Inorg. Chem. (2022) 61 11399 - 11409
DOI: 10.1021/acs.inorgchem.2c01711
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k1 (1/2, 0, 1/4)

Transition Temperature: 3 K
Experiment Temperature: 2.5 K

Lattice parameters of the magnetic unit cell:
8.43764(5) 4.21882(3) 18.7343 90 103.0091 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\|
Ho1_1	Ho	0.1811	0.25	0.1122	4	0,m_y,0	0.0	4.985(8)	0.0	4.99
Ho1_2	Ho	0.4311	0.25	0.6122	4	0,m_y,0	0.0	4.985(8)	0.0	4.99

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18110	0.25000	0.11220	0,m_y,0	0.00000	4.98500	0.00000
2	0.81890	0.75000	0.88780	0,m_y,0	0.00000	4.98500	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.68110	0.25000	0.11220	0,-m_y,0	0.00000	-4.98500	0.00000
4	0.31890	0.75000	0.88780	0,-m_y,0	0.00000	-4.98500	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.43110	0.25000	0.61220	0,m_y,0	0.00000	4.98500	0.00000
2	0.56890	0.75000	0.38780	0,m_y,0	0.00000	4.98500	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.93110	0.25000	0.61220	0,-m_y,0	0.00000	-4.98500	0.00000
4	0.06890	0.75000	0.38780	0,-m_y,0	0.00000	-4.98500	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
Structure observed above 1.7K and below 3K. At the temperature of this model (2.5K) it coexists with a phase with k=(1/2,0,0), which is the stable one below 1.7K
The structure is described in the standard setting of its MSSG, transformation (2a,b,-a+2c;000) from the tetragonal parent basis.

Comments (symmetry):

1k magnetic structure
2-dim small irrep along a special direction
The irrep has two k-vectors in its star. Possible 2k-structures with the two k-vectors of the irrep star were not considered.

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

HoSbTe (#1.750)