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	Sb	0.125	0.25	0	4
Te2	Te	0.875	0.25	0.6220	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87500	0.25000	0.27540	0,m_y,0	0.00000	4.98500	0.00000
2	0.12500	0.75000	0.72460	0,m_y,0	0.00000	4.98500	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.37500	0.25000	0.27540	0,-m_y,0	0.00000	-4.98500	0.00000
4	0.62500	0.75000	0.72460	0,-m_y,0	0.00000	-4.98500	0.00000

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

Atom	x	y	z
1	0.87500	0.25000	0.62200
2	0.12500	0.75000	0.37800
(1/2,0,0)' + set click here to show and hide
3	0.37500	0.25000	0.62200
4	0.62500	0.75000	0.37800

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, 0)

Transition Temperature: 3 K
Experiment Temperature: 2.5 K

Lattice parameters of the magnetic unit cell:
8.4376(1) 4.2188(1) 9.1305(1) 90 90 90
Transformation from parent structure: (2a,b,c;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	Ho	0.875	0.25	0.2754	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	0.87500	0.25000	0.27540	0,m_y,0	0.00000	4.98500	0.00000
2	0.12500	0.75000	0.72460	0,m_y,0	0.00000	4.98500	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.37500	0.25000	0.27540	0,-m_y,0	0.00000	-4.98500	0.00000
4	0.62500	0.75000	0.72460	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
mX1	4	2	special	primary	1

Comments:

NPD
Below 1.7K this is the only phase observed. At the temperature of this reported model (2.5K) it coexists with anothe phase with k=(1/2,0,1/4)
The model in the mcif file of the supplemental material is in a different setting and slightly differs from the model given in Table S1 and Table 2 of the article. The structure here is the one reported in these tables.

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 are not considered.

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

HoSbTe (#1.749)