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	{ -1 \| 0 }
(0,0,1/2)' + set click here to show and hide
3	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
4	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
C1	C	0.51550	0.26000	0.76375	4
N1	N	0.28460	0.87120	0.14370	4
S1	S	0.22294	0.45039	0.63252	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.31100	-0.41300	0.27800
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	-m_x,-m_y,-m_z	-0.31100	0.41300	-0.27800

Atom	x	y	z
1	0.51550	0.26000	0.76375
2	0.48450	0.74000	0.23625
(0,0,1/2)' + set click here to show and hide
3	0.51550	0.26000	0.26375
4	0.48450	0.74000	0.73625

Atom	x	y	z
1	0.28460	0.87120	0.14370
2	0.71540	0.12880	0.85630
(0,0,1/2)' + set click here to show and hide
3	0.28460	0.87120	0.64370
4	0.71540	0.12880	0.35630

Atom	x	y	z
1	0.22294	0.45039	0.63252
2	0.77706	0.54961	0.36748
(0,0,1/2)' + set click here to show and hide
3	0.22294	0.45039	0.13252
4	0.77706	0.54961	0.86748

Reference: M.J. Cliffe, J. Lee, J.A.M. Paddison, S. Schott, P. Mukherjee, M.W. Gaultois, P. Manuel, H. Sirringhaus, S.E. Dutton and C.P. Grey, Physical Review B (2018) 97 144421.
DOI: 10.1103/physrevb.97.144421
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-1 (#2)
Propagation vector: k1 (1/2, 0, 1/2)

Transition Temperature: 12 K
Experiment Temperature: 1.4 K

Lattice parameters of the magnetic unit cell:
5.65640 6.93320 12.13540 34.24 82.37 70.04
Transformation from parent structure: (b,-a+c,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_S-1 (#2.7) (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: -1.1' (2.2.4)
    [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\|
Cu1	Cu	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	0.311(8)	-0.413(17)	0.278(16)	0.30

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.31100	-0.41300	0.27800
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	-m_x,-m_y,-m_z	-0.31100	0.41300	-0.27800

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mU1+	1	1	primary	3

Comments:

NPD
position structure from synchrotron data at 295K

Comments (symmetry):

1k magnetic structure
k-maximal symmetry (1 possible)
1-dim irrep active
description in the standard setting of the MSG
The figure of the structure in the original reference (Fig. 7) is not consistent with the Table in the same reference reporting the values of the spin components. We have assumed that the Table is correct.

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

Cu(NCS)2 (#1.278)

Cu(NCS)₂ (#1.278)