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+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 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+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sm1	Sm	0.48662	0.44325	0.75000	4
O1	O	0.59476	0.02891	0.75000	4
O2	O	0.69947	0.29913	0.04971	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	3.69200
2	0.50000	0.00000	0.00000	m_x,-m_y,-m_z	-3.69200
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	3.69200
4	0.00000	0.50000	0.50000	m_x,m_y,-m_z	-3.69200

Atom	x	y	z
1	0.48662	0.44325	0.75000
2	0.98662	0.05675	0.25000
3	0.51338	0.55675	0.25000
4	0.01338	0.94325	0.75000

Atom	x	y	z
1	0.59476	0.02891	0.75000
2	0.09476	0.47109	0.25000
3	0.40524	0.97109	0.25000
4	0.90524	0.52891	0.75000

Atom	x	y	z
1	0.69947	0.29913	0.04971
2	0.19947	0.20087	0.95029
3	0.30053	0.70087	0.95029
4	0.80053	0.79913	0.04971
5	0.80053	0.79913	0.45029
6	0.30053	0.70087	0.54971
7	0.19947	0.20087	0.54971
8	0.69947	0.29913	0.45029

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 #252077

Parent space group (paramagnetic phase): Pbnm (#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: 480 K
Experiment Temperature: 300 K

Lattice parameters of the magnetic unit cell:
5.39830 5.59870 7.70710 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (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	0.0	0.0	3.692(53)	3.69

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	3.69200
2	0.50000	0.00000	0.00000	m_x,-m_y,-m_z	-3.69200
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	3.69200
4	0.00000	0.50000	0.50000	m_x,m_y,-m_z	-3.69200

[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	3

Comments:

NSD
Above 480K and up to T_N (around 670K) a different phase results of a spin reorientation (see #0.380)
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 a (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 (#0.379)

SmFeO₃ (#0.379)