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	{ m₀₁₀ \| 1/2 1/2 0 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,-y,z,+1	m₀₁₀
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.20450	4
B2	B	0.08490	0.58490	0.50000	4
B3_1	B	0.17670	0.04000	0.50000	4
B3_2	B	0.96000	0.17670	0.50000	4

Atom	x	y	Symmetry constraints on M	M_z
1	0.31930	0.81930	0,0,m_z	8.80000
2	0.81930	0.68070	0,0,-m_z	-8.80000
3	0.18070	0.31930	0,0,m_z	8.80000
4	0.68070	0.18070	0,0,-m_z	-8.80000

Atom	x	y	z
1	0.00000	0.00000	0.20450
2	0.50000	0.50000	0.79550
3	0.50000	0.50000	0.20450
4	0.00000	0.00000	0.79550

Atom	x	y	z
1	0.08490	0.58490	0.50000
2	0.58490	0.91510	0.50000
3	0.41510	0.08490	0.50000
4	0.91510	0.41510	0.50000

Atom	x	y	z
1	0.17670	0.04000	0.50000
2	0.67670	0.46000	0.50000
3	0.32330	0.54000	0.50000
4	0.82330	0.96000	0.50000

Atom	x	y	z
1	0.96000	0.17670	0.50000
2	0.46000	0.32330	0.50000
3	0.54000	0.67670	0.50000
4	0.04000	0.82330	0.50000

Reference: Simon Flury, Wolfgang J. Simeth, Danielle R. Yahne, Manisha Islam, Igor Plokhikh, Daniel G. Mazzone, Eric D. Bauer, Priscila F. S. Rosa, Romain Sibille, Oksana Zaharko, Dariusz J. Gawryluk, Marc Janoschek, PHYSICAL REVIEW B (2025) 112 224441
DOI: 10.1103/m3wx-4v6k
Atomic positions from: same reference

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

Transition Temperature: 15.4 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
7.07790 7.07790 4.00370 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pb'am (#55.355) (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'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\|
Er1	Er	0.31930	0.81930	0.00000	4	0,0,m_z	0.0	0.0	8.8(9)	8.80

Atom	x	y	Symmetry constraints on M	M_z
1	0.31930	0.81930	0,0,m_z	8.80000
2	0.81930	0.68070	0,0,-m_z	-8.80000
3	0.18070	0.31930	0,0,m_z	8.80000
4	0.68070	0.18070	0,0,-m_z	-8.80000

[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
mGM5-	2	2	special	primary	1

Comments:

NSD
Positions from a determination at 20K, but cell parameters are not reported and are from the room temperature determination with X-ray.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

ErB4 (#0.1124)

ErB₄ (#0.1124)