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

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
F1_1	F	0.12780	0.29800	0.29440	4
F1_2	F	0.87220	0.79800	0.20560	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	0.26000	0.68000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.00000	0.00000	-m_x,-m_y,-m_z	-0.26000	-0.68000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	-0.26000	-0.68000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.50000	0.50000	-m_x,-m_y,-m_z	0.26000	0.68000	0.00000

Atom	x	y	z
1	0.12780	0.29800	0.29440
2	0.87220	0.70200	0.70560
(1/2,0,0)' + set click here to show and hide
3	0.62780	0.29800	0.29440
4	0.37220	0.70200	0.70560

Atom	x	y	z
1	0.87220	0.79800	0.20560
2	0.12780	0.20200	0.79440
(1/2,0,0)' + set click here to show and hide
3	0.37220	0.79800	0.20560
4	0.62780	0.20200	0.79440

Reference: P. Fischer, W. Hälg, D. Schwarzenbach and H. Gamsjäger, Journal of Physics and Chemistry of Solids (1974) 35 1683-1689.
DOI: 10.1016/s0022-3697(74)80182-4
Atomic positions from: ICSD #9790

Parent space group (paramagnetic phase): P2₁/c (#14)
Propagation vector: k1 (1/2, 0, 0)

Transition Temperature: 69 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
6.58800 4.56800 5.35800 90.00 121.17 90.00
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_S-1 (#2.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a;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_1	Cu	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	0.26(9)	0.68(3)	0.0	0.73
Cu1_2	Cu	0.00000	0.50000	0.50000	2	m_x,m_y,m_z	-0.26	-0.68	0.0	0.73

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	0.26000	0.68000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.00000	0.00000	-m_x,-m_y,-m_z	-0.26000	-0.68000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	-0.26000	-0.68000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.50000	0.50000	-m_x,-m_y,-m_z	0.26000	0.68000	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
mY2+	1	1	primary	3
mY1+	1	1	primary	3

Comments:

NPD
The material is assumed to be weak ferromagnet, but the symmetry of the reported magnetic structure is incompatible with weak ferromagnetism.
Only 3 magnetic diffraction peaks were used for the fit.
Apparently not all possible spin arrangements of higher symmetry were explored.
The relative signs of the x and y spin components remained undetermined and an arbitrary choice was done.

Comments (symmetry):

1k magnetic structure
two irreps active.

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

CuF2 (#1.219)

CuF₂ (#1.219)