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	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sr1	Sr	0.00550	0.24800	0.02580	4
O1	O	0.26890	0.03450	0.29610	4
O2	O	0.20180	0.03350	0.77060	4
O3	O	0.93630	0.23780	0.48760	4

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	0.34000	0.42000	0.00000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-0.34000	-0.42000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.32000	1.63000	0.00000
2	0.50000	0.50000	0.00000	-m_x,-m_y,m_z	-1.32000	-1.63000	0.00000

Atom	x	y	z
1	0.00550	0.24800	0.02580
2	0.49450	0.25200	0.52580
3	0.99450	0.75200	0.97420
4	0.50550	0.74800	0.47420

Atom	x	y	z
1	0.26890	0.03450	0.29610
2	0.23110	0.46550	0.79610
3	0.73110	0.96550	0.70390
4	0.76890	0.53450	0.20390

Atom	x	y	z
1	0.20180	0.03350	0.77060
2	0.29820	0.46650	0.27060
3	0.79820	0.96650	0.22940
4	0.70180	0.53350	0.72940

Atom	x	y	z
1	0.93630	0.23780	0.48760
2	0.56370	0.26220	0.98760
3	0.06370	0.76220	0.51240
4	0.43630	0.73780	0.01240

Reference: S. Sharma, D. T. Adroja, C. Ritter, D. Khalyavin, P. Manuel, G. B. G. Stenning, A. Sundaresan, A. D. Hillier, P. P. Deen, D. I. Khomskii, S. Langridge, PHYSICAL REVIEW B (2020) 102 134412
DOI: 10.1103/PhysRevB.102.134412
Atomic positions from: ICSD #55716

Parent space group (paramagnetic phase): P112₁/n (#14) (non-standard)
Transformation to a standard setting: (a,-c,-a+b;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 36 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.7305(2) 8.1021(3) 5.7360(2) 90.00 90.00 90.20(2)
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,-c,-a+b;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\|
Yb1	Yb	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	0.34	0.42	0.0	0.54
Ru1	Ru	0.00000	0.00000	0.50000	2	m_x,m_y,m_z	1.32	1.63	0.0	2.09

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	0.34000	0.42000	0.00000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-0.34000	-0.42000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.32000	1.63000	0.00000
2	0.50000	0.50000	0.00000	-m_x,-m_y,m_z	-1.32000	-1.63000	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 parent setting P112_1/n
Position structure, except cell parameters, is not provided. Here the one reported by another study at 100K is considered, conveniently transformed to the different setting being used.
The moment values are given in spherical coordinates and the angle Phi value is temperature dependent and only its range 45-51 degrees is given. We have assumed that the largest angle 51 degrees happens at 2K.
Two transition temperatures are observed at 42K and 36K
FM along c

Comments (symmetry):

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

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

Sr2YbRuO6 (#0.669)

Sr₂YbRuO₆ (#0.669)