MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
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	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	x,-y,-z,-1	2'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Sm1	Sm	0.49547	0.44343	0.75000	4
O1	O	0.54999	0.01415	0.75000	4
O2	O	0.72279	0.28984	0.02830	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	2.80000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-2.80000
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	2.80000
4	0.50000	0.00000	0.00000	-m_x,m_y,m_z	-2.80000

Atom	x	y	z
1	0.49547	0.44343	0.75000
2	0.50453	0.55657	0.25000
3	0.00453	0.94343	0.75000
4	0.99547	0.05657	0.25000

Atom	x	y	z
1	0.54999	0.01415	0.75000
2	0.45001	0.98585	0.25000
3	0.95001	0.51415	0.75000
4	0.04999	0.48585	0.25000

Atom	x	y	z
1	0.72279	0.28984	0.02830
2	0.27721	0.71016	0.52830
3	0.27721	0.71016	0.97170
4	0.72279	0.28984	0.47170
5	0.77721	0.78984	0.47170
6	0.22279	0.21016	0.97170
7	0.22279	0.21016	0.52830
8	0.77721	0.78984	0.02830

Reference: C.-Y. Kuo, Y. Drees, M. Fernandez-Diaz, L. Zhao, L. Vasylechko, D. Sheptyakov, A. Bell, T. Pi, H.-J. Lin, M.-K. Wu, E. Pellegrin, S. Valvidares, Z. Li, P. Adler, A. Todorova, R. Kuchler, A. Steppke, L. Tjeng, Z. Hu and A. Komarek, Physical Review Letters (2014) 113 217203.
DOI: 10.1103/physrevlett.113.217203
Atomic positions from: ICSD #252078

Parent space group (paramagnetic phase): Pnma (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 670 K
Experiment Temperature: 500 K

Lattice parameters of the magnetic unit cell:
5.40950 5.60570 7.72510 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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	Fe	0.00000	0.50000	0.00000	4	m_x,m_y,m_z	2.8(1)	0.0	0.0	2.80

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	2.80000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-2.80000
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	2.80000
4	0.50000	0.00000	0.00000	-m_x,m_y,m_z	-2.80000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	3

Comments:

NSD
Below 480K a different phase results from a spin reorientation (see #0.379)
Non-standard setting Pbnm of the parent space group

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary
Irrep label used here is for the parent standard setting Pnma
weak FM along c (setting Pbnm) is symmetry allowed
Despite some statements in the literature, the symmetry of this magnetic structure forbids any kind of magnetically induced ferroelectricity: the magnetic point group is non-polar.

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

For comments, please mail to
administrador.bcs@ehu.eus

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

SmFeO3 (#0.380)

SmFeO₃ (#0.380)