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	0.00750	0.03060	0.75520	4
O1	O	0.30150	0.27760	0.96050	4
O2	O	0.26670	0.29350	0.54030	4
O3	O	0.93290	0.48090	0.73040	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	0.97000	0.00000	-7.87000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.97000	0.00000	7.87000

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	0.22000	0.00000	-1.79000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-0.22000	0.00000	1.79000

Atom	x	y	z
1	0.00750	0.03060	0.75520
2	0.49250	0.53060	0.74480
3	0.99250	0.96940	0.24480
4	0.50750	0.46940	0.25520

Atom	x	y	z
1	0.30150	0.27760	0.96050
2	0.19850	0.77760	0.53950
3	0.69850	0.72240	0.03950
4	0.80150	0.22240	0.46050

Atom	x	y	z
1	0.26670	0.29350	0.54030
2	0.23330	0.79350	0.95970
3	0.73330	0.70650	0.45970
4	0.76670	0.20650	0.04030

Atom	x	y	z
1	0.93290	0.48090	0.73040
2	0.56710	0.98090	0.76960
3	0.06710	0.51910	0.26960
4	0.43290	0.01910	0.23040

Reference: N. G. Parkinson, P. D Hatton, J. A. K. Howard, C. Ritter, R. M. Ibberson, M. K. Wu, J. Phys.: Condens. Matter (2004) 16 7611 - 7624
DOI: 10.1088/0953-8984/16/43/005
Atomic positions from: ICSD #164512

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: 34 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.7573 5.7764 8.1420 90.00 90.36 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\|
Ho1	Ho	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	0.97(12)	0.0	-7.87(4)	7.94
Ru1	Ru	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	0.22	0.0	-1.79(9)	1.80

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	0.97000	0.00000	-7.87000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.97000	0.00000	7.87000

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	0.22000	0.00000	-1.79000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-0.22000	0.00000	1.79000

[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 the parent space group
Position structure from a determination at 50K
The positions of Ho and Ru are interchanged with respect to other published structures (see #0.792 and #0.793). The two structural models are not equivalent. They are difficult to distinguish due to the similar values of the a and b parameters.
The moment canting could only be established to be on the plane ab. It is assumed here to be along a in order to maintain the ordering limited to a single irrep and to maximize the MSG.
FM along b.

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

Sr2HoRuO6 (#0.794)

Sr₂HoRuO₆ (#0.794)