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,-y,-z,+1	{ -1 \| 0 }
3	x-y+1/3,-y+2/3,-z+1/6,-1	{ 2'₁₀₀ \| 1/3 2/3 1/6 }
4	-x+y+1/3,y+2/3,z+1/6,-1	{ m'₁₀₀ \| 1/3 2/3 1/6 }
(1/3,2/3,2/3) + set click here to show and hide
5	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
6	-x+1/3,-y+2/3,-z+2/3,+1	{ -1 \| 1/3 2/3 2/3 }
7	x-y+2/3,-y+1/3,-z+5/6,-1	{ 2'₁₀₀ \| 2/3 1/3 5/6 }
8	-x+y+2/3,y+1/3,z+5/6,-1	{ m'₁₀₀ \| 2/3 1/3 5/6 }
(2/3,1/3,1/3) + set click here to show and hide
9	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
10	-x+2/3,-y+1/3,-z+1/3,+1	{ -1 \| 2/3 1/3 1/3 }
11	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
12	-x+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	x-y,-y,-z,-1	2'₁₀₀
4	-x+y,y,z,-1	m'₁₀₀

Reference: D.G. Porter, M.S. Senn, D.D. Khalyavin, A. Cortese, N. Waterfield-Price, P.G. Radaelli, P. Manuel, H.-C. zur-Loye, C. Mazzoli and A. Bombardi, Physical Review B (2016) 94 134404.
DOI: 10.1103/physrevb.94.134404
Atomic positions from: same reference

Parent space group (paramagnetic phase): R-3c (#167)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 70 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
9.6086 9.6086 11.5054 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c' (#15.89) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (1/3a+2/3b+2/3c,-a,-1/3a-2/3b+1/3c;0,1/2,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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]

Magnetic 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	6	m_x,m_y,m_z	1.	0.0	0.0	1.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Sr1_1	Sr	0.64174	0.00000	0.25000	6
Sr1_2	Sr	0.00000	0.64174	0.25000	12
Na1	Na	0.00000	0.00000	0.25000	6
O1_1	O	0.15570	0.51180	0.56725	12
O1_2	O	0.48820	0.64391	0.56725	12
O1_3	O	0.35609	0.84430	0.56725	12

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Ru1:

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	1.00000	0.00000	0.00000
2	0.33333	0.66667	0.16667	-m_x+m_y,m_y,m_z	-1.00000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667	m_x,m_y,m_z	1.00000	0.00000	0.00000
4	0.66667	0.33333	0.83333	-m_x+m_y,m_y,m_z	-1.00000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333	m_x,m_y,m_z	1.00000	0.00000	0.00000
6	0.00000	0.00000	0.50000	-m_x+m_y,m_y,m_z	-1.00000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Sr1_1:

Atom	x	y	z
1	0.64174	0.00000	0.25000
2	0.35826	0.00000	0.75000
(1/3,2/3,2/3) + set click here to show and hide
3	0.97507	0.66667	0.91667
4	0.69159	0.66667	0.41667
(2/3,1/3,1/3) + set click here to show and hide
5	0.30841	0.33333	0.58333
6	0.02493	0.33333	0.08333

Set of atoms in the unit cell related by symmetry with the atom Sr1_2:

Atom	x	y	z
1	0.00000	0.64174	0.25000
2	0.00000	0.35826	0.75000
3	0.69159	0.02493	0.91667
4	0.97507	0.30841	0.41667
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.30841	0.91667
6	0.33333	0.02493	0.41667
7	0.02493	0.69159	0.58333
8	0.30841	0.97507	0.08333
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.97507	0.58333
10	0.66667	0.69159	0.08333
11	0.35826	0.35826	0.25000
12	0.64174	0.64174	0.75000

Set of atoms in the unit cell related by symmetry with the atom Na1:

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.91667
4	0.33333	0.66667	0.41667
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.58333
6	0.66667	0.33333	0.08333

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.15570	0.51180	0.56725
2	0.84430	0.48820	0.43275
3	0.97723	0.15487	0.59942
4	0.68943	0.17847	0.73392
(1/3,2/3,2/3) + set click here to show and hide
5	0.48903	0.17847	0.23392
6	0.17763	0.15487	0.09942
7	0.31057	0.82153	0.26608
8	0.02277	0.84513	0.40058
(2/3,1/3,1/3) + set click here to show and hide
9	0.82237	0.84513	0.90058
10	0.51097	0.82153	0.76608
11	0.64390	0.48820	0.93275
12	0.35610	0.51180	0.06725

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.48820	0.64391	0.56725
2	0.51180	0.35609	0.43275
3	0.17762	0.02276	0.59942
4	0.48904	0.31058	0.73392
(1/3,2/3,2/3) + set click here to show and hide
5	0.82153	0.31058	0.23392
6	0.84513	0.02276	0.09942
7	0.51096	0.68942	0.26608
8	0.82238	0.97724	0.40058
(2/3,1/3,1/3) + set click here to show and hide
9	0.15487	0.97724	0.90058
10	0.17847	0.68942	0.76608
11	0.84429	0.35609	0.93275
12	0.15571	0.64391	0.06725

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.35609	0.84430	0.56725
2	0.64391	0.15570	0.43275
3	0.84512	0.82237	0.59942
4	0.82154	0.51097	0.73392
(1/3,2/3,2/3) + set click here to show and hide
5	0.68942	0.51097	0.23392
6	0.97724	0.82237	0.09942
7	0.17846	0.48903	0.26608
8	0.15488	0.17763	0.40058
(2/3,1/3,1/3) + set click here to show and hide
9	0.02276	0.17763	0.90058
10	0.31058	0.48903	0.76608
11	0.51179	0.15570	0.93275
12	0.48821	0.84430	0.06725

[Hide]

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	6	m_x,m_y,m_z	1.	0.0	0.0	1.00

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM3+	2	2	special	primary	2
mGM2+	1	1		secondary	1

Comments:

Magnetic resonant X-ray scattering
Atomic positions and lattice parameters determined at 100K by single crystal XRD.
Magnetic moment modulus was not determined so it is given an arbitary value, however resonant x-ray scattering at Ru-L3 edge on I16, Diamond Light Source, confirms the same magnetic behaviour as Sr3LiRuO6 (see #0.361).

Comments (symmetry):

1k magnetic structure
2-dim mGM3+ has two special order parameter directions giving C2/c and C2'/c'. Magnetoelastic coupling breaks the degeneracy via an antisymmetric exchange interaction coupling the in-plane antiferromagnetic and out-of-plane ferromagnetic components (described by the secondary irrep mGM2+). There is a weak signature of the FM component observed in magnetisation data.
Similar to the magnetic structure of Ca3LiOsO6 (see #0.3) and Sr3LiRuO6 (#0.361)

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

Sr3NaRuO6 (#0.404)

Sr₃NaRuO₆ (#0.404)