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 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1

Label	Atom type	x	y	z	Multiplicity
Ba1_1	Ba	0.019(1)	0.001(2)	0.246(1)	2
Ba1_2	Ba	0.481	0.501	0.254	2
O1_1	O	0.215(6)	0.250(4)	0.007(3)	2
O1_2	O	0.285	0.750	0.493	2
O2_1	O	0.216(5)	0.749(1)	0.007(3)	2
O2_2	O	0.284	0.249	0.493	2
O3_1	O	0.973(2)	0.486(2)	0.232(1)	2
O3_2	O	0.527	0.986	0.268	2

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	1.63000	-1.63000	0.00000

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

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	-1.56000	1.56000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.56000	-1.56000	0.00000

Atom	x	y	z
1	0.01900	0.00100	0.24600
2	0.98100	0.99900	0.75400

Atom	x	y	z
1	0.48100	0.50100	0.25400
2	0.51900	0.49900	0.74600

Atom	x	y	z
1	0.21500	0.25000	0.00700
2	0.78500	0.75000	0.99300

Atom	x	y	z
1	0.28500	0.75000	0.49300
2	0.71500	0.25000	0.50700

Atom	x	y	z
1	0.21600	0.74900	0.00700
2	0.78400	0.25100	0.99300

Atom	x	y	z
1	0.28400	0.24900	0.49300
2	0.71600	0.75100	0.50700

Atom	x	y	z
1	0.97300	0.48600	0.23200
2	0.02700	0.51400	0.76800

Atom	x	y	z
1	0.52700	0.98600	0.26800
2	0.47300	0.01400	0.73200

Reference: Y. Izumiyama, Y. Doi', M. Wakeshima, Y. Hinatsu, K. Oikawa, Y. Shimojo, Y. Morii, J. Mater. Chem. (2000) 10 2364 - 2367
DOI: 10.1039/b003629n
Atomic positions from: same reference

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: 58 K
Experiment Temperature: 7 K

Lattice parameters of the magnetic unit cell:
5.9715(3) 5.9709(3) 8.4761(3) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1 (#2.4) (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: -1 (2.1.3)
    [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\|
Nd1_1	Nd	0.50000	0.00000	0.00000	1	m_x,m_y,m_z	1.63	-1.63	2.31
Nd1_2	Nd	0.00000	0.50000	0.50000	1	m_x,m_y,m_z	-1.63	1.63	2.31
Ru1_1	Ru	0.50000	0.00000	0.50000	1	m_x,m_y,m_z	-1.56	1.56	2.21
Ru1_2	Ru	0.00000	0.50000	0.00000	1	m_x,m_y,m_z	1.56	-1.56	2.21

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	1.63000	-1.63000	0.00000

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

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	-1.56000	1.56000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.56000	-1.56000	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
mGM2+	1	1	primary	6

Comments:

NPD
Non-standard setting P2_1/n for the parent space group
Magnetic moments are on the ab-plane, but the exact direction could not be determined
If the moment direction were along a or along b, the MSG would be higher, P2_1/n or P2_1'/n', respectively. In these high symmetry directions, instead of two primary irreps, only one would be active.
Here an intermediate oblique direction is arbitrarily chosen, similar to the one depicted in the original article.
Two anomalies in the magnetic susceptibility at 58K and 27K are reported, with a possible spin reorientation, which would explain the presence of two irreps and the oblique orientation of the spins

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps involved as primary
Moment components along x and y correspond to mGM1+ and mGM2+, respectively.
The collinearity along an oblique direction on the ab plane requires in the spin arrangement the presence of components of the two irreps.

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

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