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+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

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

Label	Atom type	x	y	z	Multiplicity
Sr1	Sr	0.5016(3)	0.0135(3)	0.2505(5)	4
O1	O	0.9477(3)	0.0051(4)	0.7381(4)	4
O2	O	0.2839(4)	0.2377(5)	0.9720(4)	4
O3	O	0.7582(4)	0.2805(5)	0.0259(5)	4
Te1	Te	0.00000	0.00000	0.50000	2

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	1.18000	0.00000	1.91000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-1.18000	0.00000	-1.91000

Atom	x	y	z
1	0.50160	0.01350	0.25050
2	0.99840	0.51350	0.24950
3	0.49840	0.98650	0.74950
4	0.00160	0.48650	0.75050

Atom	x	y	z
1	0.94770	0.00510	0.73810
2	0.55230	0.50510	0.76190
3	0.05230	0.99490	0.26190
4	0.44770	0.49490	0.23810

Atom	x	y	z
1	0.28390	0.23770	0.97200
2	0.21610	0.73770	0.52800
3	0.71610	0.76230	0.02800
4	0.78390	0.26230	0.47200

Atom	x	y	z
1	0.75820	0.28050	0.02590
2	0.74180	0.78050	0.47410
3	0.24180	0.71950	0.97410
4	0.25820	0.21950	0.52590

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.50000	0.50000	0.00000

Reference: L. Ortega-San Martin, J. P. Chapman, L. Lezama, J. Sanchez Marcos, J. Rodriguez-Fernandez, M. I. Arriortua, T. Rojo, J. Mater. Chem. (2005) 15 183 - 193
DOI: 10.1039/B413341B
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/n (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 18 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.6319(1) 5.5976(1) 7.9197(2) 90.00 90.055(3) 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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	m_x,m_y,m_z	1.18(6)	0.0	1.91(4)	2.24

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	1.18000	0.00000	1.91000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-1.18000	0.00000	-1.91000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	3

Comments:

NPD
Non-standard setting P12_1/n1 of the parent space group
The orientation of the Mn moment component on the ab plane for the tested collinear model could not be determined and the x direction was chosen arbitrarily. However a different direction on the plane ab, while keeping the collinearity, would require the involvement of two irreps, and would lower the MSG to P-1.
The figure in the paper of the structure is inconsistent (a left-handed set of axes is shown) with the atomic positions given in the same paper. The Table in the paper has been assumed correct.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
FM along b

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

Sr2CoTeO6 (#0.937)

Sr₂CoTeO₆ (#0.937)