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	0.00560	0.02540	0.24720	4
Lu1	Lu	0.50000	0.00000	0.00000	2
O1	O	0.26600	0.29450	0.03420	4
O2	O	0.21070	0.77170	0.03580	4
O3	O	0.93940	0.48850	0.23710	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	3.90000	0.00000	0.00000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-3.90000	0.00000	0.00000

Atom	x	y	z
1	0.00560	0.02540	0.24720
2	0.49440	0.52540	0.25280
3	0.99440	0.97460	0.75280
4	0.50560	0.47460	0.74720

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

Atom	x	y	z
1	0.26600	0.29450	0.03420
2	0.23400	0.79450	0.46580
3	0.73400	0.70550	0.96580
4	0.76600	0.20550	0.53420

Atom	x	y	z
1	0.21070	0.77170	0.03580
2	0.28930	0.27170	0.46420
3	0.78930	0.22830	0.96420
4	0.71070	0.72830	0.53580

Atom	x	y	z
1	0.93940	0.48850	0.23710
2	0.56060	0.98850	0.26290
3	0.06060	0.51150	0.76290
4	0.43940	0.01150	0.73710

Reference: P. Battle and C. Jones, Journal of Solid State Chemistry (1989) 78 108-116.
DOI: 10.1016/0022-4596(89)90133-3
Atomic positions from: ICSD #202867

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: 4.2 K

Lattice parameters of the magnetic unit cell:
5.71300 5.71800 8.07620 90.00 90.19 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	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	3.9(1)	0.0	0.0	3.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	3.90000	0.00000	0.00000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-3.90000	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
Direction of the moments not specified. Here a direction of maximal symmetry has been assumed.
A collinear model has been assumed and the fit was done considering a single peak of the magnetic diffraction.
Non-standard P2_1/n setting of the parent reference structure

Comments (symmetry):

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

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

Sr2LuRuO6 (#0.420)

Sr₂LuRuO₆ (#0.420)