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+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(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,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
11	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
12	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,1/2)' + set click here to show and hide
13	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
14	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
15	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
16	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

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

Label	Atom type	x	y	z	Multiplicity
O	O	0.00000	0.50000	0.25000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	3.98000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.00000	m_x,0,m_z	3.98000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.50000	-m_x,0,-m_z	-3.98000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.50000	0.50000	-m_x,0,-m_z	-3.98000	0.00000	0.00000

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

Reference: W. Jauch, M. Reehuis, H.J. Bleif, F. Kubanek and P. Pattison, Physical Review B (2001) 64.
DOI: 10.1103/physrevb.64.052102
Atomic positions from: same reference

Parent space group (paramagnetic phase): Fm-3m (#225)
Propagation vector: k1 (1/2, 1/2, 1/2)

Transition Temperature: 290 K
Experiment Temperature: 60 K

Lattice parameters of the magnetic unit cell:
5.1861 3.0176 6.0372 90.0000 125.6444 90.0000
Transformation from parent structure: (1/2a+1/2b-c,1/2a-1/2b,-a-b;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_c2/c (#15.90) (standard setting)
    [View symmetry operations]
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\|
Co	Co	0.00000	0.00000	0.00000	4	m_x,0,m_z	3.98(6)	0.0	0.0	3.98

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	3.98000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.00000	m_x,0,m_z	3.98000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.50000	-m_x,0,-m_z	-3.98000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.50000	0.50000	-m_x,0,-m_z	-3.98000	0.00000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action
mL3+	2	8	special	primary

Comments:

NPD
similar to MnO
Magnetic symmetry of the model implies space group C2/m as effective symmetry for positional structure, as observed.
The monoclinic structural distortion is simultaneous to, and explained by the magnetic ordering.
The paramagnetic structure is cubic fcc, but the magnetic structure is monoclinic.
THe monoclinic setting used here differs from the one in the reference such that the magnetic symmetry is in a standard setting.
The transformation to the unit cell used in the reference is : (-a-c,-b,c;0,0,0)
Reported orientation of the moments on the plane ac is approximately that of a axis used here.

Comments (symmetry):

1k magnetic structure
a secondary magnetic irrep possible: mL2+. It corresponds to the mz moment component, which is zero according to the reported orientation of the moments (phi is approximately equal to 180-beta)

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

CoO (#1.69)