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+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x,-y,-z,-1	{ -1' \| 0 }
6	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
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
Lu1	Lu	0.00000	0.00000	0.50000	2
Ge1	Ge	0.2112	0.7805	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.09610	0.35330	0.00000	m_x,m_y,0	0.40000	-0.20000
2	0.59610	0.14670	0.50000	m_x,-m_y,0	0.40000	0.20000
3	0.40390	0.85330	0.50000	-m_x,m_y,0	-0.40000	-0.20000
4	0.90390	0.64670	0.00000	-m_x,-m_y,0	-0.40000	0.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.14680	0.58680	0.50000	m_x,m_y,0	-0.20000	-0.40000
2	0.64680	0.91320	0.00000	m_x,-m_y,0	-0.20000	0.40000
3	0.35320	0.08680	0.00000	-m_x,m_y,0	0.20000	-0.40000
4	0.85320	0.41320	0.50000	-m_x,-m_y,0	0.20000	0.40000

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.21120	0.78050	0.00000
2	0.71120	0.71950	0.50000
3	0.28880	0.28050	0.50000
4	0.78880	0.21950	0.00000

Reference: P. Schobinger-Papamantellos, K. Buschow and J. Rodriguez-Carvajal, Journal of Magnetism and Magnetic Materials (2012) 324 3709-3715.
DOI: 10.1016/j.jmmm.2012.05.058
Atomic positions from: ICSD #186047

Parent space group (paramagnetic phase): P4₂/mnm (#136)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 32 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.2884 7.1048 3.8689 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'n'm' (#58.399) (standard setting)
    [View symmetry operations]
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\|
Fe1_1	Fe	0.0961	0.35330	0.00000	4	m_x,m_y,0	0.4	-0.2	0.0	0.45
Fe1_2	Fe	0.1468	0.5868	0.50000	4	m_x,m_y,0	-0.2	-0.4	0.0	0.45

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.09610	0.35330	0.00000	m_x,m_y,0	0.40000	-0.20000
2	0.59610	0.14670	0.50000	m_x,-m_y,0	0.40000	0.20000
3	0.40390	0.85330	0.50000	-m_x,m_y,0	-0.40000	-0.20000
4	0.90390	0.64670	0.00000	-m_x,-m_y,0	-0.40000	0.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.14680	0.58680	0.50000	m_x,m_y,0	-0.20000	-0.40000
2	0.64680	0.91320	0.00000	m_x,-m_y,0	-0.20000	0.40000
3	0.35320	0.08680	0.00000	-m_x,m_y,0	0.20000	-0.40000
4	0.85320	0.41320	0.50000	-m_x,-m_y,0	0.20000	0.40000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes	is present?
mGM2-	1	1	primary	2	.
GM2+	1	1	primary	3	.
mGM1-	1	1	secondary	2	no

Comments:

NPD
Simultaneous structural and magnetic first order transition
Fe moment: 0.44(7)
Fe displacements in the orthorhombic structural distortion are of the order of 0.05A

Comments (symmetry):

1k magnetic structure
An alternative model with symmetry Pnm'm', which could be reached by a single irrep spin mode and could explain the simultaneous orthorhombic structural distortion as a magnetic induced effect does not seem to have been considered in detail.
The spin arrangement corresponds to one of the two 1-dim magnetic irreps that are symmetry-allowed, and it does not break the tetragonal symmetry. Therefore, the structural distortion cannot be an induced effect, and must be taken as an independent primary order parameter, which condenses simultaneously.
Similar to YFe4Ge2 (see entry #0.27)

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

LuFe4Ge2 (#0.140)

LuFe₄Ge₂ (#0.140)