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	{ m₀₀₁ \| 0 }
3	-y+1/2,-x+1/2,-z,-1	{ 2'_1-10 \| 1/2 1/2 0 }
4	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	-y,-x,-z,-1	2'_1-10
4	-y,-x,z,-1	m'₁₁₀

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.20450	4
B2_1	B	0.08490	0.58490	0.50000	2
B2_2	B	0.41510	0.08490	0.50000	1
B2_3	B	0.58490	0.91510	0.50000	1
B3_1	B	0.17670	0.04000	0.50000	2
B3_2	B	0.82330	0.96000	0.50000	2
B3_3	B	0.96000	0.17670	0.50000	2
B3_4	B	0.04000	0.82330	0.50000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31930	0.81930	0.00000	0,0,m_z	0.00000	0.00000	8.96000
2	0.68070	0.18070	0.00000	0,0,m_z	0.00000	0.00000	8.96000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18070	0.31930	0.00000	0,0,m_z	0.00000	0.00000	8.96000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.81930	0.68070	0.00000	0,0,m_z	0.00000	0.00000	-8.96000

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

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

Atom	x	y	z
1	0.41510	0.08490	0.50000

Atom	x	y	z
1	0.58490	0.91510	0.50000

Atom	x	y	z
1	0.17670	0.04000	0.50000
2	0.46000	0.32330	0.50000

Atom	x	y	z
1	0.82330	0.96000	0.50000
2	0.54000	0.67670	0.50000

Atom	x	y	z
1	0.96000	0.17670	0.50000
2	0.32330	0.54000	0.50000

Atom	x	y	z
1	0.04000	0.82330	0.50000
2	0.67670	0.46000	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: Amm'2' (#38.190) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,a+b,a-b;1/4,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm2' (7.3.22)
    [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	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Er1_1	Er	0.31930	0.81930	2	0,0,m_z	8.96	8.96
Er1_2	Er	0.18070	0.31930	1	0,0,m_z	8.96	8.96
Er1_3	Er	0.81930	0.68070	1	0,0,m_z	-8.96	8.96

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31930	0.81930	0.00000	0,0,m_z	0.00000	0.00000	8.96000
2	0.68070	0.18070	0.00000	0,0,m_z	0.00000	0.00000	8.96000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18070	0.31930	0.00000	0,0,m_z	0.00000	0.00000	8.96000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.81930	0.68070	0.00000	0,0,m_z	0.00000	0.00000	-8.96000

[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
mGM5-	2	2	special	primary	1
mGM3+	1	1		primary	1
mGM2+	1	1		secondary?	1	yes

Comments:

NSD
Structure under a magnetic field H=3T along the c axis. The flipping transition to this structure from the non-FM zero-field structure (entry #0.1124) takes place at a H = 1.9T
FM structure along c
Positions from a determination at 20K (zero field), but cell parameters are not reported and are from the room temperature determination with X-ray (also zero field).

Comments (symmetry):

1k magnetic structure

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

ErB4 (#0.1125)

ErB₄ (#0.1125)