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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
6	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
8	x,-y,z,-1	{ m'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pd1_1	Pd	0.00000	0.50000	0.00000	0.958	2
Pd1_2	Pd	0.50000	0.00000	0.00000	0.958	2
Pd2	Pd	0.00000	0.50000	0.25000	0.958	4
Pd3	Pd	0.00000	0.00000	0.62760	0.958	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.11800	m_x,0,m_z	0.90000	0.00000	5.12000
2	0.50000	0.50000	0.38200	-m_x,0,-m_z	-0.90000	0.00000	-5.12000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.61800	-m_x,0,-m_z	-0.90000	0.00000	-5.12000
4	0.00000	0.00000	0.88200	m_x,0,m_z	0.90000	0.00000	5.12000

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	0.00000	0.50000	0.25000
2	0.50000	0.00000	0.25000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.00000	0.75000
4	0.00000	0.50000	0.75000

Atom	x	y	z
1	0.00000	0.00000	0.62760
2	0.50000	0.50000	0.87240
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.12760
4	0.00000	0.00000	0.37240

Reference: D. Rodic, P.-J. Ahlzen, Y. Andersson, R. Tellgren, “F.Bouree-Vigneron”, Solid State Communications (1991) 78 767 - 772
DOI: 10.1016/0038-1098(91)90861-O
Atomic positions from: ICSD #54369

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

Transition Temperature: 200(2) K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
3.88060 3.88060 15.54500 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_A2₁/c (#14.83) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (5.2.13)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.11800	0.876	4	m_x,0,m_z	0.9	0.0	5.12	5.20

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.11800	m_x,0,m_z	0.90000	0.00000	5.12000
2	0.50000	0.50000	0.38200	-m_x,0,-m_z	-0.90000	0.00000	-5.12000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.61800	-m_x,0,-m_z	-0.90000	0.00000	-5.12000
4	0.00000	0.00000	0.88200	m_x,0,m_z	0.90000	0.00000	5.12000

[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
mM3+	1	1		primary	1
mM5+	2	2	special	primary	1

Comments:

NPD
Probably the data is unsensitive to the direction of the moment component on the ab plane and the x direction has been chosen arbitrarily.
Moment components given here with non-significant digits to yield the reported moment magnitude and canting angle (10 degrees)

Comments (symmetry):

1k magnetic structure
Two irreps involved as primary, i.e. two order parameters are present in the magnetic ordering. One for the magnetic ordering along z and another one for the ordering on the basal plane.
The small x component of the moments, according to a second irrep mM5+, breaks further the symmetry of the system, which would tetragonal with only the mM3+ ordering of the z moment components.

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

Pd2.87Mn0.88 (#1.509)

Pd_2.87Mn_0.88 (#1.509)