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	{ 2₁₀₀ \| 0 }
3	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
(1/2,1/2,0)' + set click here to show and hide
5	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
6	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	-x,y,z,-1	{ m'₁₀₀ \| 0 }

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
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
As1	As	0.00000	0.25000	0.65840	4
O1	O	0.25000	0.00000	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.13890	0,m_y,m_z	0.00000	-1.22000	0.96000
2	0.00000	0.75000	0.86110	0,-m_y,-m_z	0.00000	1.22000	-0.96000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.75000	0.13890	0,-m_y,-m_z	0.00000	1.22000	-0.96000
4	0.50000	0.25000	0.86110	0,m_y,m_z	0.00000	-1.22000	0.96000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.50000	m_x,0,0	0.90000	0.00000	0.00000
2	0.25000	0.50000	0.50000	m_x,0,0	0.90000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.50000	0.50000	-m_x,0,0	-0.90000	0.00000	0.00000
4	0.75000	0.00000	0.50000	-m_x,0,0	-0.90000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.25000	0.65840
2	0.00000	0.75000	0.34160
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.75000	0.65840
4	0.50000	0.25000	0.34160

Atom	x	y	z
1	0.25000	0.00000	0.00000
2	0.25000	0.50000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.50000	0.00000
4	0.75000	0.00000	0.00000

Reference: Y., Qiu, W. Bao, Q. Huang, T. Yildirim, J. M. Simmons, M. A. Green, J.W. Lynn, Y. C. Gasparovic, J. Li, T. Wu, G. Wu, X. H. Chen, PHYSICAL REVIEW LETTERS (2008) 101 257002
DOI: 10.1103/PhysRevLett.101.257002
Atomic positions from: ICSD #163546

Parent space group (paramagnetic phase): Cmme (#67)
Propagation vector: k1 (1, 0, 0)

Transition Temperature: 1.96 K
Experiment Temperature: 0.3 K

Lattice parameters of the magnetic unit cell:
5.61590 5.58700 8.55700 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_A2/c (#13.73) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,a,b;1/4,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (5.2.13)
    [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\|
Nd1	Nd	0.00000	0.25000	0.13890	4	0,m_y,m_z	0.0	-1.22(7)	0.96(9)	1.55
Fe1	Fe	0.25000	0.00000	0.50000	4	m_x,0,0	0.9(1)	0.0	0.0	0.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.13890	0,m_y,m_z	0.00000	-1.22000	0.96000
2	0.00000	0.75000	0.86110	0,-m_y,-m_z	0.00000	1.22000	-0.96000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.75000	0.13890	0,-m_y,-m_z	0.00000	1.22000	-0.96000
4	0.50000	0.25000	0.86110	0,m_y,m_z	0.00000	-1.22000	0.96000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.50000	m_x,0,0	0.90000	0.00000	0.00000
2	0.25000	0.50000	0.50000	m_x,0,0	0.90000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.50000	0.50000	-m_x,0,0	-0.90000	0.00000	0.00000
4	0.75000	0.00000	0.50000	-m_x,0,0	-0.90000	0.00000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mY3-	1	1	primary	2
mY1-	1	1	primary	1

Comments:

NPD
The table listing the moment components in the paper is inconsistent with the text and Figure in the same article. Text and Figure have been assumed correct.

Comments (symmetry):

1k magnetic structure
Two different 1-dim irreps are active as primary irreps.
The relative sign of the y component of the Nd spin, which is the only component of the arrangement corresponding to the second irrep mY1- is arbitrary. Its two possible values correspond to domain-related equivalent arrangements.

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

NdFeAsO (#1.587)