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	{ 2₁₀₀ \| 0 }
3	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
4	-x,y,z+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }
(1/2,1/2,1/2) + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	x,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
11	-x,-y,-z,-1	{ -1' \| 0 }
12	-x,y,z,-1	{ m'₁₀₀ \| 0 }
(1/2,1/2,0)' + set click here to show and hide
13	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
14	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
15	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
16	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
S1	S	0.00000	0.00000	0.00000	4
O1	O	0.00000	0.33333	0.31500	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.14100	0,m_y,m_z	0.00000	5.30000	4.90000
2	0.00000	0.66667	0.85900	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.83333	0.64100	0,m_y,m_z	0.00000	5.30000	4.90000
4	0.50000	0.16667	0.35900	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.33333	0.64100	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
6	0.00000	0.66667	0.35900	0,m_y,m_z	0.00000	5.30000	4.90000
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.83333	0.14100	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
8	0.50000	0.16667	0.85900	0,m_y,m_z	0.00000	5.30000	4.90000

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

Atom	x	y	z
1	0.00000	0.33333	0.31500
2	0.00000	0.66667	0.68500
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.83333	0.81500
4	0.50000	0.16667	0.18500
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.33333	0.81500
6	0.00000	0.66667	0.18500
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.83333	0.31500
8	0.50000	0.16667	0.68500

Reference: Y. Abbas, J. Rossat-Mignod, F. Tcheou and G. Quezel, Physica BmathplusC (1977) 86-88 115-117.
DOI: 10.1016/0378-4363(77)90251-0
Atomic positions from: Abbas et al., Solid State Comm. 12, 985 (1973)

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (0, 1/2, 1/2)

Transition Temperature: 6 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
3.81400 6.60600 13.23200 90.00 90.00 90.00
Transformation from parent structure: (a,a+2b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_c2/c (#15.90) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b+c,-a,c;0,0,1/4)
    [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\|
Tb1	Tb	0.00000	0.33333	0.14100	8	0,m_y,m_z	0.0	5.3	4.9	7.22

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.14100	0,m_y,m_z	0.00000	5.30000	4.90000
2	0.00000	0.66667	0.85900	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.83333	0.64100	0,m_y,m_z	0.00000	5.30000	4.90000
4	0.50000	0.16667	0.35900	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.33333	0.64100	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
6	0.00000	0.66667	0.35900	0,m_y,m_z	0.00000	5.30000	4.90000
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.83333	0.14100	0,-m_y,-m_z	0.00000	-5.30000	-4.90000
8	0.50000	0.16667	0.85900	0,m_y,m_z	0.00000	5.30000	4.90000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mL1-	1	3	primary	2

Comments:

NSD
Position structure from a determination at room temperature
See also NPD study by Abbas et al., Solid State Comm. 12, 985 (1973). The model there is here corrected with respect to the direction of the moment component on the ab plane. The previous model implied a lower symmetry and more than one irrep involved as primary.
Tb moment: 7.2(2), angle with c axis: 47(2) degrees
A lattice strain is observed at the transition and reported a triclinic. It is supposed to be induced by the AFM ordering, but in fact the magnetic ordering is monoclinic. No strain is included in the present model.

Comments (symmetry):

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

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

Tb2O2S (#1.416)

Tb₂O₂S (#1.416)