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	{ 2₀₀₁ \| 0 }
3	-x+1/2,y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
4	x+1/2,-y,-z,+1	{ 2₁₀₀ \| 1/2 0 0 }
(1/2,0,0)' + set click here to show and hide
5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x+1/2,-y,z,-1	{ 2'₀₀₁ \| 1/2 0 0 }
7	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
8	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,-z,+1	2₀₁₀
4	x,-y,-z,+1	2₁₀₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,-z,-1	2'₀₁₀
8	x,-y,-z,-1	2'₁₀₀

Label	Atom type	x	y	z	Multiplicity
C1_1	C	0.25000	0.00000	0.6040(7)	4
C1_2	C	0.00000	0.00000	0.60400	4
C1_3	C	0.87500	0.50000	0.10400	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.00000	0,m_y,0	0.00000	1.60000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.75000	0.00000	0.00000	0,-m_y,0	0.00000	-1.60000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	7.10000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.00000	0.00000	0,0,-m_z	0.00000	0.00000	-7.10000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87500	0.50000	0.50000	0,m_y,m_z	0.00000	1.13000	-5.02000
2	0.12500	0.50000	0.50000	0,-m_y,m_z	0.00000	-1.13000	-5.02000
(1/2,0,0)' + set click here to show and hide
3	0.37500	0.50000	0.50000	0,-m_y,-m_z	0.00000	-1.13000	5.02000
4	0.62500	0.50000	0.50000	0,m_y,-m_z	0.00000	1.13000	5.02000

Atom	x	y	z
1	0.25000	0.00000	0.60400
2	0.25000	0.00000	0.39600
(1/2,0,0)' + set click here to show and hide
3	0.75000	0.00000	0.60400
4	0.75000	0.00000	0.39600

Atom	x	y	z
1	0.00000	0.00000	0.60400
2	0.50000	0.00000	0.39600
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.00000	0.60400
4	0.00000	0.00000	0.39600

Atom	x	y	z
1	0.87500	0.50000	0.10400
2	0.12500	0.50000	0.10400
3	0.62500	0.50000	0.89600
4	0.37500	0.50000	0.89600
(1/2,0,0)' + set click here to show and hide
5	0.37500	0.50000	0.10400
6	0.62500	0.50000	0.10400
7	0.12500	0.50000	0.89600
8	0.87500	0.50000	0.89600

Reference: M. Atoji, J. Chem. Phys. (1967) 46 1891 - ?
DOI: 10.1063/1.1840950
Atomic positions from: ICSD #17025

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector: k1 (3/4, 0, 0)

Transition Temperature: 66(2) K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
14.712 3.678(1) 6.206(1) 90.00000 90.00000 90.00000
Transformation from parent structure: (4a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_c222₁ (#17.12) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 222.1' (6.2.18)
    [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_y	M_z	\|M\|
Tb1_1	Tb	0.25000	0.00000	0.00000	2	0,M_y,0	1.6(3)	0.0	1.60
Tb1_2	Tb	0.00000	0.00000	0.00000	2	0,0,M_z	0.0	7.1(3)	7.10
Tb1_3	Tb	0.87500	0.50000	0.50000	4	0,M_y,M_z	1.13	-5.02	5.15

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.00000	0,m_y,0	0.00000	1.60000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.75000	0.00000	0.00000	0,-m_y,0	0.00000	-1.60000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	7.10000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.00000	0.00000	0,0,-m_z	0.00000	0.00000	-7.10000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87500	0.50000	0.50000	0,m_y,m_z	0.00000	1.13000	-5.02000
2	0.12500	0.50000	0.50000	0,-m_y,m_z	0.00000	-1.13000	-5.02000
(1/2,0,0)' + set click here to show and hide
3	0.37500	0.50000	0.50000	0,-m_y,-m_z	0.00000	-1.13000	5.02000
4	0.62500	0.50000	0.50000	0,m_y,-m_z	0.00000	1.13000	5.02000

[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
mSM3(k1)	4	1	special	primary	1
mSM4(k1)	4	1	special	primary	1
mSM3(3k1)	4	1	special	secondary	1	no
mSM4(3k1)	4	1	special	secondary	1	no

Comments:

NPD
At low temperatures (below 35-30K) a different undetermined magnetic arrangement apparently coexists with this one.

Comments (symmetry):

1k magnetic structure
Two irreps as primary: two order parameters in the sense of Landau theory are involved
Helliptical spiral structure
The irrep star has two pairs of (k,-k) vectors. Alternative possible 2k structures involving the two pairs of the irreps star were not considered.

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

TbC2 (#1.533)

TbC₂ (#1.533)