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+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
4	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
5	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
6	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
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
Nb1	Nb	0.16020	0.31580	0.74800	8
O1	O	0.09750	0.39750	0.42410	8
O2	O	0.08750	0.12290	0.89160	8
O3	O	0.24640	0.12030	0.59730	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.20110	0.25000	m_x,0,m_z	3.88000	0.90000
2	0.50000	0.29890	0.75000	m_x,0,-m_z	3.88000	-0.90000
3	0.00000	0.79890	0.75000	-m_x,0,-m_z	-3.88000	-0.90000
4	0.50000	0.70110	0.25000	-m_x,0,m_z	-3.88000	0.90000

Atom	x	y	z
1	0.16020	0.31580	0.74800
2	0.66020	0.18420	0.25200
3	0.16020	0.68420	0.24800
4	0.66020	0.81580	0.75200
5	0.83980	0.31580	0.75200
6	0.33980	0.18420	0.24800
7	0.83980	0.68420	0.25200
8	0.33980	0.81580	0.74800

Atom	x	y	z
1	0.09750	0.39750	0.42410
2	0.59750	0.10250	0.57590
3	0.09750	0.60250	0.92410
4	0.59750	0.89750	0.07590
5	0.90250	0.39750	0.07590
6	0.40250	0.10250	0.92410
7	0.90250	0.60250	0.57590
8	0.40250	0.89750	0.42410

Atom	x	y	z
1	0.08750	0.12290	0.89160
2	0.58750	0.37710	0.10840
3	0.08750	0.87710	0.39160
4	0.58750	0.62290	0.60840
5	0.91250	0.12290	0.60840
6	0.41250	0.37710	0.39160
7	0.91250	0.87710	0.10840
8	0.41250	0.62290	0.89160

Atom	x	y	z
1	0.24640	0.12030	0.59730
2	0.74640	0.37970	0.40270
3	0.24640	0.87970	0.09730
4	0.74640	0.62030	0.90270
5	0.75360	0.12030	0.90270
6	0.25360	0.37970	0.09730
7	0.75360	0.87970	0.40270
8	0.25360	0.62030	0.59730

Reference: S. Klein, H. Weitzel, Acta Cryst. A (1976) 32 587 - 591
DOI: 10.1107/S0567739476001253
Atomic positions from: ICSD #31944

Parent space group (paramagnetic phase): Pbcn (#60)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
14.42040 5.75660 5.07840 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pb'cn (#60.419) (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\|
Mn1	Mn	0.00000	0.20110	0.25000	4	m_x,0,m_z	3.88	0.0	0.9	3.98

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.20110	0.25000	m_x,0,m_z	3.88000	0.90000
2	0.50000	0.29890	0.75000	m_x,0,-m_z	3.88000	-0.90000
3	0.00000	0.79890	0.75000	-m_x,0,-m_z	-3.88000	-0.90000
4	0.50000	0.70110	0.25000	-m_x,0,m_z	-3.88000	0.90000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3-	1	1	primary	2

Comments:

NPD
Position structure is not given. Here the one from a determination at room temperature from another work is used.
Transition temperature is not specified
Moment canting angle with respect to the a-axis: 13(4) degrees

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

MnNb2O6 (#0.819)

MnNb₂O₆ (#0.819)