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,-x+y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,x-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(0,0,1/2)' + set click here to show and hide
5	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
6	-x,-x+y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
8	x,x-y,z,-1	{ m'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-x+y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,x-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-x+y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,x-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Br1	Br	0.333333	0.666667	0.12500	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	2m_y,m_y,m_z	3.20000	1.60000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	-2m_y,-m_y,-m_z	-3.20000	-1.60000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.12500
2	0.66667	0.33333	0.37500
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.62500
4	0.66667	0.33333	0.87500

Reference: M.K. Wilkinson, J.W. Cable, E.O. Wollan and W.C. Koehler, Physical Review (1959) 113 497-507.
DOI: 10.1103/physrev.113.497
Atomic positions from: ICSD #52364

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (0, 0, 1/2)

Transition Temperature: 19 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
3.69200 3.69200 12.26400 90.00 90.00 120.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_c2/c (#15.90) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (2a+b,b,c;0,0,0)
    [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\|
Co1	Co	0.00000	0.00000	0.00000	2	2m_y,m_y,m_z	3.2	1.6	0.0	2.77

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	2m_y,m_y,m_z	3.20000	1.60000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000	-2m_y,-m_y,-m_z	-3.20000	-1.60000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mA3+	2	2	special	primary	1
mA1+	1	1		secondary	1	no

Comments:

NPD, NSD
the direction of the moments on the ab plane could not be determined. Here the same direction as the CoCl2 is assumed. It corresponds to a higher magnetic symmetry.

Comments (symmetry):

1k magnetic structure
2-dim irrep active.
Possible secondary irrep component (mz component) not observed

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

CoBr2 (#1.245)

CoBr₂ (#1.245)