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+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
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	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Tl1	Tl	0.41000	0.22400	0.25000	4
Tl2	Tl	0.45200	0.86500	0.07700	8
S1	S	0.11900	0.83200	0.25000	4
S2	S	0.24000	0.47800	0.25000	4
S3	S	0.14300	0.12300	0.05300	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.46100	0.53400	0.12400	m_x,m_y,m_z	1.52000
2	0.03900	0.03400	0.87600	-m_x,m_y,-m_z	-1.52000
3	0.03900	0.03400	0.62400	m_x,-m_y,-m_z	1.52000
4	0.46100	0.53400	0.37600	-m_x,-m_y,m_z	-1.52000
5	0.96100	0.96600	0.37600	-m_x,m_y,m_z	-1.52000
6	0.53900	0.46600	0.62400	m_x,m_y,-m_z	1.52000
7	0.53900	0.46600	0.87600	-m_x,-m_y,-m_z	-1.52000
8	0.96100	0.96600	0.12400	m_x,-m_y,m_z	1.52000

Atom	x	y	z
1	0.41000	0.22400	0.25000
2	0.09000	0.72400	0.75000
3	0.91000	0.27600	0.25000
4	0.59000	0.77600	0.75000

Atom	x	y	z
1	0.45200	0.86500	0.07700
2	0.04800	0.36500	0.92300
3	0.04800	0.36500	0.57700
4	0.45200	0.86500	0.42300
5	0.95200	0.63500	0.42300
6	0.54800	0.13500	0.57700
7	0.54800	0.13500	0.92300
8	0.95200	0.63500	0.07700

Atom	x	y	z
1	0.11900	0.83200	0.25000
2	0.38100	0.33200	0.75000
3	0.61900	0.66800	0.25000
4	0.88100	0.16800	0.75000

Atom	x	y	z
1	0.24000	0.47800	0.25000
2	0.26000	0.97800	0.75000
3	0.74000	0.02200	0.25000
4	0.76000	0.52200	0.75000

Atom	x	y	z
1	0.14300	0.12300	0.05300
2	0.35700	0.62300	0.94700
3	0.35700	0.62300	0.55300
4	0.14300	0.12300	0.44700
5	0.64300	0.37700	0.44700
6	0.85700	0.87700	0.55300
7	0.85700	0.87700	0.94700
8	0.64300	0.37700	0.05300

Reference: D. Welz, P. Deppe, W. Schaefer, H. Sabrowsky, M. Rosenberg, J. Phys. Chem. Solids (1989) 50 297 - 308
DOI: 10.1016/0022-3697(89)90492-7
Atomic positions from: ICSD #63380

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 90(5) K
Experiment Temperature: 16 K

Lattice parameters of the magnetic unit cell:
7.38000 11.14000 10.73000 90.00 90.00 90.00
Transformation from parent structure: (a,-c,b;0,0,1/2)
    [View matrix form]

BNS Magnetic Space Group: Pnma' (#62.445) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,-b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Fe1	Fe	0.46100	0.53400	0.12400	8	m_x,m_y,m_z	1.52(2)	0.0	0.0	1.52

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.46100	0.53400	0.12400	m_x,m_y,m_z	1.52000
2	0.03900	0.03400	0.87600	-m_x,m_y,-m_z	-1.52000
3	0.03900	0.03400	0.62400	m_x,-m_y,-m_z	1.52000
4	0.46100	0.53400	0.37600	-m_x,-m_y,m_z	-1.52000
5	0.96100	0.96600	0.37600	-m_x,m_y,m_z	-1.52000
6	0.53900	0.46600	0.62400	m_x,m_y,-m_z	1.52000
7	0.53900	0.46600	0.87600	-m_x,-m_y,-m_z	-1.52000
8	0.96100	0.96600	0.12400	m_x,-m_y,m_z	1.52000

[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	3

Comments:

NPD
Position structure from a determination at 293K
Magnetic structure is described using a parent setting Pnam and an origin shift (1/2,0,0) with respect to the reported Pnma room temperature structure.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

Tl3Fe2S4 (#0.801)

Tl₃Fe₂S₄ (#0.801)