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
La1	La	0.00830	0.95640	0.74910	4
Li1	Li	0.00000	0.50000	0.50000	2
O1	O	0.28090	0.69930	0.96000	4
O2	O	0.20160	0.22120	0.95970	4
O3	O	0.92420	0.51570	0.75650	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.70000	0.00000	1.40000
2	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	-1.70000	0.00000	-1.40000

Atom	x	y	z
1	0.00830	0.95640	0.74910
2	0.49170	0.45640	0.75090
3	0.99170	0.04360	0.25090
4	0.50830	0.54360	0.24910

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

Atom	x	y	z
1	0.28090	0.69930	0.96000
2	0.21910	0.19930	0.54000
3	0.71910	0.30070	0.04000
4	0.78090	0.80070	0.46000

Atom	x	y	z
1	0.20160	0.22120	0.95970
2	0.29840	0.72120	0.54030
3	0.79840	0.77880	0.04030
4	0.70160	0.27880	0.45970

Atom	x	y	z
1	0.92420	0.51570	0.75650
2	0.57580	0.01570	0.74350
3	0.07580	0.48430	0.24350
4	0.42420	0.98430	0.25650

Reference: P.D. Battle, C.P. Grey, M. Hervieu, C. Martin, C.A. Moore and Y. Paik, Journal of Solid State Chemistry (2003) 175 20-26.
DOI: 10.1016/s0022-4596(03)00081-1
Atomic positions from: ICSD #97488

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: 30 K
Experiment Temperature: 8 K

Lattice parameters of the magnetic unit cell:
5.54430 5.59630 7.83030 90.00 90.03 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\|
Ru1	Ru	0.00000	0.50000	0.00000	2	m_x,m_y,m_z	1.7(1)	0.0	1.4(2)	2.20

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.70000	0.00000	1.40000
2	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	-1.70000	0.00000	-1.40000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM1+	1	1	primary

Comments:

NPD
Non-standard setting of the parent structure P2_1/n

Comments (symmetry):

1k magnetic structure
1-dim irrep active: equivalent to the constraints of the MSG assignment
k-maximal magnetic symmetry

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

La2LiRuO6 (#0.148)

La₂LiRuO₆ (#0.148)