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	0.49370	0.03120	0.25120	4
Y1	Y	0.00000	0.00000	0.50000	2
O1	O	0.57060	0.48430	0.26680	4
O2	O	0.19610	0.26870	0.03620	4
O3	O	0.73230	0.19870	0.96410	4

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	2.16000	0.00000	-0.40000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.16000	0.00000	0.40000

Atom	x	y	z
1	0.49370	0.03120	0.25120
2	0.00630	0.53120	0.24880
3	0.50630	0.96880	0.74880
4	0.99370	0.46880	0.75120

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

Atom	x	y	z
1	0.57060	0.48430	0.26680
2	0.92940	0.98430	0.23320
3	0.42940	0.51570	0.73320
4	0.07060	0.01570	0.76680

Atom	x	y	z
1	0.19610	0.26870	0.03620
2	0.30390	0.76870	0.46380
3	0.80390	0.73130	0.96380
4	0.69610	0.23130	0.53620

Atom	x	y	z
1	0.73230	0.19870	0.96410
2	0.76770	0.69870	0.53590
3	0.26770	0.80130	0.03590
4	0.23230	0.30130	0.46410

Reference: P. Kaysera, B. Ranjbara, B. J. Kennedy, M. Avdeev, Journal of Solid State Chemistry (2017) 249 154 - 159
DOI: 10.1016/j.jssc.2017.03.001
Atomic positions from: same reference

Parent space group (paramagnetic phase): 'P (#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: 26 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.75660 5.78120 8.14890 90.00 90.29 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	0.00000	0.00000	2	m_x,m_y,m_z	2.16(2)	0.0	-0.4(1)	2.20

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	2.16000	0.00000	-0.40000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.16000	0.00000	0.40000

[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 P2_1/n of parent space group
FM along b
The ICSD file of the reported nuclear structure is defective and has not been used here.
A two step magnetic phase transition is observed (30K and 26K)

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

Sr2YRuO6 (#0.795)

Sr₂YRuO₆ (#0.795)