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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Cl1	Cl	0.25940	0.32040	0.24020	8
Cl2	Cl	0.21600	0.00000	0.24770	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.16750	0.00000	m_x,0,m_z	0.86000	0.00000	0.00000
2	0.00000	0.83250	0.00000	-m_x,0,-m_z	-0.86000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.66750	0.00000	m_x,0,m_z	0.86000	0.00000	0.00000
4	0.50000	0.33250	0.00000	-m_x,0,-m_z	-0.86000	0.00000	0.00000

Atom	x	y	z
1	0.25940	0.32040	0.24020
2	0.25940	0.67960	0.24020
3	0.74060	0.32040	0.75980
4	0.74060	0.67960	0.75980
(1/2,1/2,0) + set click here to show and hide
5	0.75940	0.82040	0.24020
6	0.75940	0.17960	0.24020
7	0.24060	0.82040	0.75980
8	0.24060	0.17960	0.75980

Atom	x	y	z
1	0.21600	0.00000	0.24770
2	0.78400	0.00000	0.75230
(1/2,1/2,0) + set click here to show and hide
3	0.71600	0.50000	0.24770
4	0.28400	0.50000	0.75230

Reference: Y. Hao, H. Wo1†, Y. Gu, X. Zhang, Y. Gu, S. Zheng, Y. Zhao, G. Xu, J. W. Lynn, K. Nakajima, N. Murai, W. Wang, J. Zhao, Science China Physics, Mechanics & Astronomy (2021) 64 237411
DOI: 10.1007/s11433-020-1626-3
Atomic positions from: Xing et al., Phys. Rev. B 102, 014427 (2020)

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 0.60 K
Experiment Temperature: 0.08 K

Lattice parameters of the magnetic unit cell:
6.75800 11.61700 6.33500 90.00 110.70 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/m (#12.60) (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 (5.3.14)
    [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\|
Yb1	Yb	0.00000	0.16750	0.00000	4	m_x,0,m_z	0.86(3)	0.0	0.0	0.86

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.16750	0.00000	m_x,0,m_z	0.86000	0.00000	0.00000
2	0.00000	0.83250	0.00000	-m_x,0,-m_z	-0.86000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.66750	0.00000	m_x,0,m_z	0.86000	0.00000	0.00000
4	0.50000	0.33250	0.00000	-m_x,0,-m_z	-0.86000	0.00000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	2

Comments:

NSD
Position structure is not reported; only cell parameters at 1K. Atomic positions are taken here from another study at 300K.
See #0.444 for another model of this structure with a significant difference in the orientation of the Yb moments.

Comments (symmetry):

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

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

YbCl3 (#0.585)

YbCl₃ (#0.585)