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	0.5035(4)	0.0210(3)	0.2492(5)	4
O1	O	0.9422(4)	0.0086(4)	0.7348(3)	4
O2	O	0.2938(4)	0.2344(5)	0.9701(4)	4
O3	O	0.2620(4)	0.2096(5)	0.5296(4)	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	4.55000	0.00000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-4.55000	0.00000	0.00000

Atom	x	y	z
1	0.50350	0.02100	0.24920
2	0.99650	0.52100	0.25080
3	0.49650	0.97900	0.75080
4	0.00350	0.47900	0.74920

Atom	x	y	z
1	0.94220	0.00860	0.73480
2	0.55780	0.50860	0.76520
3	0.05780	0.99140	0.26520
4	0.44220	0.49140	0.23480

Atom	x	y	z
1	0.29380	0.23440	0.97010
2	0.20620	0.73440	0.52990
3	0.70620	0.76560	0.02990
4	0.79380	0.26560	0.47010

Atom	x	y	z
1	0.26200	0.20960	0.52960
2	0.23800	0.70960	0.97040
3	0.73800	0.79040	0.47040
4	0.76200	0.29040	0.02960

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, Eur. J. Inorg. Chem. (2006) ? 1362 - 1370
DOI: 10.1002/ejic.200500880
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: 20 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.6897(1) 5.6719(1) 8.0177(1) 90.00 90.087(1) 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\|
Mn1	Mn	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	4.55(2)	0.0	0.0	4.55

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	4.55000	0.00000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-4.55000	0.00000	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
mGM1+	1	1	primary	3

Comments:

NPD
Non-standard setting P12_1/n1 of the parent space group
The orientation of the Mn moment on the ab plane for the proposed 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.

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

Sr2MnTeO6 (#0.936)

Sr₂MnTeO₆ (#0.936)