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+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }

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	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Te1_1	Te	-0.18774	0.25	-0.71887	4
Te1_2	Te	-0.68775	0.25	0.03113	4
Sb1_1	Sb	0	0.75	-0.625	4
Sb1_2	Sb	-0.5	0.75	-0.875	4

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.13818	0.25000	0.44409	0,m_y,m_z	4.75000	-5.95000
2	0.86182	0.75000	0.05591	0,m_y,-m_z	4.75000	5.95000
3	0.86182	0.75000	0.55591	0,-m_y,-m_z	-4.75000	5.95000
4	0.13818	0.25000	0.94409	0,-m_y,m_z	-4.75000	-5.95000

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.63818	0.25000	0.19409	0,m_y,m_z	5.30000	5.46000
2	0.36182	0.75000	0.30591	0,m_y,-m_z	5.30000	-5.46000
3	0.36182	0.75000	0.80591	0,-m_y,-m_z	-5.30000	-5.46000
4	0.63818	0.25000	0.69409	0,-m_y,m_z	-5.30000	5.46000

Atom	x	y	z
1	0.81226	0.25000	0.28113
2	0.18774	0.75000	0.21887
3	0.18774	0.75000	0.71887
4	0.81226	0.25000	0.78113

Atom	x	y	z
1	0.31225	0.25000	0.03113
2	0.68775	0.75000	0.46887
3	0.68775	0.75000	0.96887
4	0.31225	0.25000	0.53113

Atom	y	z
1	0.75000	0.37500
2	0.25000	0.12500
3	0.25000	0.62500
4	0.75000	0.87500

Atom	x	y	z
1	0.50000	0.75000	0.12500
2	0.50000	0.25000	0.37500
3	0.50000	0.25000	0.87500
4	0.50000	0.75000	0.62500

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(s):
k2 (1/2, 0, 1/4)
k4 (0, 0, 1/2)

Transition Temperature: 6.7 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
18.8069 4.2277 8.4553 90 102.9907 90
Transformation from parent structure: (a+2c,b,-2a;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c' (#14.78) (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/m' (5.4.15)
    [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	-0.86182	0.25	-0.55591	4	0,m_y,m_z	0.0	4.75(7)	-5.95(5)	7.61
Dy1_2	Dy	-0.36182	0.25	-0.80591	4	0,m_y,m_z	0.0	5.30(6)	5.46(6)	7.61

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.13818	0.25000	0.44409	0,m_y,m_z	4.75000	-5.95000
2	0.86182	0.75000	0.05591	0,m_y,-m_z	4.75000	5.95000
3	0.86182	0.75000	0.55591	0,-m_y,-m_z	-4.75000	5.95000
4	0.13818	0.25000	0.94409	0,-m_y,m_z	-4.75000	-5.95000

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.63818	0.25000	0.19409	0,m_y,m_z	5.30000	5.46000
2	0.36182	0.75000	0.30591	0,m_y,-m_z	5.30000	-5.46000
3	0.36182	0.75000	0.80591	0,-m_y,-m_z	-5.30000	-5.46000
4	0.63818	0.25000	0.69409	0,-m_y,m_z	-5.30000	5.46000

[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	presence
mW1W3	8	4	special	primary	2
mZ5-	2	2	special	primary	1
mZ1-	1	1		secondary	1	no
mGM5-	2	2	special	secondary	1	yes
mGM1-	1	1		secondary	1	no

Comments:

NPD, HRPT PSI 2.45A
double-wall V container to mitigate absorption
Positional structure from 12K data
Model based on the two propagation vectors coexisting below TN, assuming it is a single phase.

Comments (symmetry):

2k magnetic structure
two primary irreps and three secondary ones
The model includes a small non-zero component of the secondary irrep mGM5- with k=0, due to the non-equal magnitudes of the mz component of the twp split Dy sites.

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

DySbTe (#2.105)