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	0.50350	0.51230	0.25000	4
O1	O	0.22560	0.19170	0.95690	4
O2	O	0.31180	0.72710	0.95690	4
O3	O	0.41030	0.98420	0.23170	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	4.91000	0.35000	0.00000
2	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	-4.91000	0.35000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.94000	0.00000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-1.94000	0.00000	0.00000

Atom	x	y	z
1	0.50350	0.51230	0.25000
2	0.99650	0.01230	0.25000
3	0.49650	0.48770	0.75000
4	0.00350	0.98770	0.75000

Atom	x	y	z
1	0.22560	0.19170	0.95690
2	0.27440	0.69170	0.54310
3	0.77440	0.80830	0.04310
4	0.72560	0.30830	0.45690

Atom	x	y	z
1	0.31180	0.72710	0.95690
2	0.18820	0.22710	0.54310
3	0.68820	0.27290	0.04310
4	0.81180	0.77290	0.45690

Atom	x	y	z
1	0.41030	0.98420	0.23170
2	0.08970	0.48420	0.26830
3	0.58970	0.01580	0.76830
4	0.91030	0.51580	0.73170

Reference: Rabia Pandi, Jarnail Singh, J Mater Sci: Mater Electron (2025) 36 2017
DOI: 10.1007/s10854-025-16069-z
Atomic positions from: ICSD #247792

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: 25 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.77740 5.79480 8.18480 90.00 90.18 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\|
Dy1	Dy	0.00000	0.50000	0.00000	2	m_x,m_y,m_z	4.91(10)	0.35	0.0	4.92
Ru1	Ru	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	1.94(7)	0.0	0.0	1.94

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	4.91000	0.35000	0.00000
2	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	-4.91000	0.35000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.94000	0.00000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-1.94000	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	6

Comments:

NPD
Non standard setting P2_1/n of parent space group
Position structure not provided. Here, a model at room temperature retrieved from the ICSD is used.
The relative sign of the FM canting along b is not specified in the reference. Here it has been chosen arbitrarily.
The relative sign of the moments of Dy and Ru is also not given. Here it has been inferred from a figure in the reference.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

Sr2DyRuO6 (#0.1146)

Sr₂DyRuO₆ (#0.1146)