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	0.00000	0.49110	0.25000	4
Te1	Te	0.00000	0.00000	0.00000	2
O1	O	0.22020	0.25920	0.97330	4
O2	O	0.55344	0.50000	0.73969	4
O3	O	0.74080	0.22010	0.02670	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.93000	0.00000	1.88000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-0.93000	0.00000	-1.88000

Atom	x	y	z
1	0.00000	0.49110	0.25000
2	0.50000	0.99110	0.25000
3	0.00000	0.50890	0.75000
4	0.50000	0.00890	0.75000

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

Atom	x	y	z
1	0.22020	0.25920	0.97330
2	0.27980	0.75920	0.52670
3	0.77980	0.74080	0.02670
4	0.72020	0.24080	0.47330

Atom	x	y	z
1	0.55344	0.50000	0.73969
2	0.94656	0.00000	0.76031
3	0.44656	0.50000	0.26031
4	0.05344	0.00000	0.23969

Atom	x	y	z
1	0.74080	0.22010	0.02670
2	0.75920	0.72010	0.47330
3	0.25920	0.77990	0.97330
4	0.24080	0.27990	0.52670

Reference: B. Orayech, L.O. San-Martn, I. Urcelay-Olabarria, L. Lezama, T. Rojo, M.I. Arriortua and J.M. Igartua, Dalton Transactions (2015) 44 13716-13734.
DOI: 10.1039/c5dt02026c
Atomic positions from: ICSD #195658

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: 15 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.63140 5.59690 7.91960 90.00 89.95 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	0.50000	2	m_x,m_y,m_z	0.93(7)	0.0	1.88(5)	2.10

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.93000	0.00000	1.88000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-0.93000	0.00000	-1.88000

[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 parent setting P2_1/n
An alternative model with opposite value of the x-component of the Co moment equally fits the data.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep primary
FM along b

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

Sr2CoTeO6 (#0.301)

Sr₂CoTeO₆ (#0.301)