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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x,-y,-z,-1	{ -1' \| 0 }
6	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
7	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }
8	x,y,-z,-1	{ m'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,-1	-1'
6	-x,y,z,-1	m'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.20170	4
B2	B	0.08750	0.58750	0.50000	4
B3_1	B	0.17580	0.03870	0.50000	4
B3_2	B	0.96130	0.17580	0.50000	4

Atom	x	y	Symmetry constraints on M	M_y
1	0.31750	0.81750	m_x,m_y,0	7.70000
2	0.81750	0.68250	m_x,-m_y,0	-7.70000
3	0.18250	0.31750	-m_x,m_y,0	7.70000
4	0.68250	0.18250	-m_x,-m_y,0	-7.70000

Atom	x	y	z
1	0.00000	0.00000	0.20170
2	0.50000	0.50000	0.79830
3	0.00000	0.00000	0.79830
4	0.50000	0.50000	0.20170

Atom	x	y	z
1	0.08750	0.58750	0.50000
2	0.58750	0.91250	0.50000
3	0.41250	0.08750	0.50000
4	0.91250	0.41250	0.50000

Atom	x	y	z
1	0.17580	0.03870	0.50000
2	0.67580	0.46130	0.50000
3	0.32420	0.53870	0.50000
4	0.82420	0.96130	0.50000

Atom	x	y	z
1	0.96130	0.17580	0.50000
2	0.46130	0.32420	0.50000
3	0.53870	0.67580	0.50000
4	0.03870	0.82420	0.50000

Reference: G. Will, W. Schäfer, F. Pfeiffer, F. Elf and J. Etourneau, Journal of the Less Common Metals (1981) 82 349-355.
DOI: 10.1016/0022-5088(81)90238-1
Atomic positions from: ICSD #68649

Parent space group (paramagnetic phase): P4/mbm (#127)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 43 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
7.12000 7.12000 4.04200 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pb'a'm' (#55.359) (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: m'm'm' (8.5.28)
    [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	0.31750	0.81750	0.00000	4	m_x,m_y,0	0.0	7.7(2)	0.0	7.70

Atom	x	y	Symmetry constraints on M	M_y
1	0.31750	0.81750	m_x,m_y,0	7.70000
2	0.81750	0.68250	m_x,-m_y,0	-7.70000
3	0.18250	0.31750	-m_x,m_y,0	7.70000
4	0.68250	0.18250	-m_x,-m_y,0	-7.70000

[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	1
mGM1-	1	1	primary	1

Comments:

NPD
Position structure from a determination at 300K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
Two 1-dim irreps as primary
The collinearity of the model requires the involvement of two irreps with their spin modes combined with very specific relative weights.

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

TbB4 (#0.469)

TbB₄ (#0.469)