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+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
3	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
4	x,-y,z,+1	{ m₀₁₀ \| 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,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x,-y,-z,-1	{ -1' \| 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
P1	P	0.057	0.00000	0.1690	4
S1	S	0.746	0.00000	0.244	4
S2	S	0.252	0.1690	0.247	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33140	0.00000	m_x,0,m_z	3.13000	0.00000	-0.60000
2	0.50000	0.16860	0.00000	m_x,0,m_z	3.13000	0.00000	-0.60000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.83140	0.00000	-m_x,0,-m_z	-3.13000	0.00000	0.60000
4	0.00000	0.66860	0.00000	-m_x,0,-m_z	-3.13000	0.00000	0.60000

Atom	x	y	z
1	0.05700	0.00000	0.16900
2	0.44300	0.50000	0.83100
(1/2,1/2,0)' + set click here to show and hide
3	0.55700	0.50000	0.16900
4	0.94300	0.00000	0.83100

Atom	x	y	z
1	0.74600	0.00000	0.24400
2	0.75400	0.50000	0.75600
(1/2,1/2,0)' + set click here to show and hide
3	0.24600	0.50000	0.24400
4	0.25400	0.00000	0.75600

Atom	x	y	z
1	0.25200	0.16900	0.24700
2	0.24800	0.66900	0.75300
3	0.24800	0.33100	0.75300
4	0.25200	0.83100	0.24700
(1/2,1/2,0)' + set click here to show and hide
5	0.75200	0.66900	0.24700
6	0.74800	0.16900	0.75300
7	0.74800	0.83100	0.75300
8	0.75200	0.33100	0.24700

Reference: A.R. Wildes, V. Simonet, E. Ressouche, R. Ballou and G.J. McIntyre, Journal of Physics: Condensed Matter (2017) 29 455801.
DOI: 10.1088/1361-648x/aa8a43
Atomic positions from: same reference

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0, 1, 0)

Transition Temperature: 120 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.90100 10.22200 6.65800 90.00 107.17 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_C2₁/m (#11.57) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/4,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (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\|
Co1	Co	0.00000	0.3314	0.00000	4	m_x,0,m_z	3.13(8)	0.0	-0.6(1)	3.36

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33140	0.00000	m_x,0,m_z	3.13000	0.00000	-0.60000
2	0.50000	0.16860	0.00000	m_x,0,m_z	3.13000	0.00000	-0.60000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.83140	0.00000	-m_x,0,-m_z	-3.13000	0.00000	0.60000
4	0.00000	0.66860	0.00000	-m_x,0,-m_z	-3.13000	0.00000	0.60000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mY2-	1	1	primary	2

Comments:

NSD
Position structure from an experiment at 160K.
A similar structure at 10K is also reported in the same reference.

Comments (symmetry):

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

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

CoPS3 (#1.264)

CoPS₃ (#1.264)