MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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	{ -1 \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
3	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Sc1_1	Sc	0.00000	0.50000	0.00000	2
Sc1_2	Sc	0.50000	0.00000	0.00000	2
Si1	Si	0.012(2)	0.995(2)	0.1198(1)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.99400	0.00400	0.32330	m_x,m_y,m_z	0.82000	0.82000	0.96000
2	0.50600	0.49600	0.17670	m_x,m_y,m_z	0.82000	0.82000	0.96000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.49400	0.50400	0.82330	-m_x,-m_y,-m_z	-0.82000	-0.82000	-0.96000
4	0.00600	0.99600	0.67670	-m_x,-m_y,-m_z	-0.82000	-0.82000	-0.96000

Atom	x	y	z
1	0.00000	0.50000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.50000

Atom	x	y	z
1	0.50000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.00000	0.50000	0.50000

Atom	x	y	z
1	0.01200	0.99500	0.11980
2	0.48800	0.50500	0.38020
(1/2,1/2,1/2)' + set click here to show and hide
3	0.51200	0.49500	0.61980
4	0.98800	0.00500	0.88020

Reference: C. Ritter, A. Provino, P. Manfrinetti and A.K. Pathak, Journal of Physics: Condensed Matter (2016) 29 045802.
DOI: 10.1088/1361-648x/29/4/045802
Atomic positions from: ICSD #257403

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector: k1 (1, 1, 1)

Transition Temperature: 22 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
4.3131(4) 4.3122(4) 15.8565(3) 90.21(1) 90.20(1) 89.954(2)
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_S-1 (#2.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a-b+3c;1/4,1/4,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1' (2.2.4)
    [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\|
Ce1	Ce	0.994(3)	0.004(3)	0.3233(1)	4	m_x,m_y,m_z	0.82(1)	0.82	0.96(3)	1.50

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.99400	0.00400	0.32330	m_x,m_y,m_z	0.82000	0.82000	0.96000
2	0.50600	0.49600	0.17670	m_x,m_y,m_z	0.82000	0.82000	0.96000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.49400	0.50400	0.82330	-m_x,-m_y,-m_z	-0.82000	-0.82000	-0.96000
4	0.00600	0.99600	0.67670	-m_x,-m_y,-m_z	-0.82000	-0.82000	-0.96000

[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
mM5-	2	2	general	primary	2
mM1-	1	1		primary	1

Comments:

NPD
Between 22 and 26K another magnetic phase is reported with the moments on the basal plane (see #1.378)

Comments (symmetry):

1k magnetic structure
Two irreps are active as primary, i.e. two order parameters are necessary in the sense of Landau theory.
The other magnetic structure at higher temperature with the moments on the ab plane is associated a single order parameter according to one of the two irreps: mM5- (see #1.376)
The magnetic ordering of this model only reduces the parent symmetry into a monoclinc MSG as the mM5- ordering is along a special direction. The monoclinic axis is along the (-1,1,0) direction of the parent structure. The unit cell strain of the reported triclinic unit cell with respect to the parent tetragonal one complies within its tolerances with this monoclinic symmetry.
The reduction from monoclinic into a a triclinic symmetry is only produced by small displacements on the xy plane of Ce1 and Si1 from their (0,0,z) parent positions.
This small atomic displacements, which break further the symmetry, cannot be considered an induced effect of the magnetic ordering. It is either an artefact of the model or an additional symmetry-breaking structural distortion, i.e. a additional independent order parameter.
An older version (30/04/2020) of this entry has been corrected.

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

CeScSi (#1.377)