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	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,-1	{ -1' \| 0 }
6	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,-1	-1'
6	-x,y,z,-1	m'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Rb1	Rb	0.02640	0.25000	0.12500	4
O1	O	0.16390	0.25000	0.91800	4
O2	O	0.64280	0.25000	0.98010	4
O3	O	0.98050	0.99460	0.31280	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.96160	0.25000	0.62500	m_x,0,m_z	-0.21000	0.77000
2	0.46160	0.25000	0.87500	m_x,0,-m_z	-0.21000	-0.77000
3	0.03840	0.75000	0.37500	-m_x,0,-m_z	0.21000	-0.77000
4	0.53840	0.75000	0.12500	-m_x,0,m_z	0.21000	0.77000

Atom	x	y	z
1	0.02640	0.25000	0.12500
2	0.52640	0.25000	0.37500
3	0.97360	0.75000	0.87500
4	0.47360	0.75000	0.62500

Atom	x	y	z
1	0.16390	0.25000	0.91800
2	0.66390	0.25000	0.58200
3	0.83610	0.75000	0.08200
4	0.33610	0.75000	0.41800

Atom	x	y	z
1	0.64280	0.25000	0.98010
2	0.14280	0.25000	0.51990
3	0.35720	0.75000	0.01990
4	0.85720	0.75000	0.48010

Atom	x	y	z
1	0.98050	0.99460	0.31280
2	0.48050	0.50540	0.18720
3	0.01950	0.49460	0.68720
4	0.51950	0.00540	0.81280
5	0.01950	0.00540	0.68720
6	0.51950	0.49460	0.81280
7	0.98050	0.50540	0.31280
8	0.48050	0.99460	0.18720

Reference: S. Injac, A. K. L. Yuen, M. Avdeev, C.-H. Wang, P. Turner, H. E. A. Brand, B. J. Kennedy, Inorg. Chem. (2020) 59 2791 - 2802
DOI: 10.1021/acs.inorgchem.9b03118
Atomic positions from: ICSD #131670

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
5.50820 5.75020 13.76830 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a' (#62.449) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm' (8.5.28)
    [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	0.96160	0.25000	0.62500	4	m_x,0,m_z	-0.21(9)	0.0	0.77(24)	0.80

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.96160	0.25000	0.62500	m_x,0,m_z	-0.21000	0.77000
2	0.46160	0.25000	0.87500	m_x,0,-m_z	-0.21000	-0.77000
3	0.03840	0.75000	0.37500	-m_x,0,-m_z	0.21000	-0.77000
4	0.53840	0.75000	0.12500	-m_x,0,m_z	0.21000	0.77000

[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	2

Comments:

NPD
Transition temperature unknown
Positional structure from a determination at 298K
The relative value of mx with respect to the mz component in the figure of the paper is smaller than the values given in the text. Here the values in the paper text have been assumed correct. The relative sign of the two components has been taken from the figure.

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

RbRuO4 (#0.924)

RbRuO₄ (#0.924)