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+1/2,-z,+1	{ m₀₀₁ \| 0 1/2 0 }
3	-x,-y+1/2,z,-1	{ 2'₀₀₁ \| 0 1/2 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }
(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+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
8	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	-x,-y,z,-1	2'₀₀₁
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.24370	0.60910	0.54860	8
O1_2	O	0.14090	0.49370	0.79860	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.62500	m_x,m_y,0	9.67000	0.00000	0.00000
2	0.00000	0.75000	0.37500	-m_x,-m_y,0	-9.67000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.12500	m_x,m_y,0	9.67000	0.00000	0.00000
4	0.50000	0.25000	0.87500	-m_x,-m_y,0	-9.67000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.12500	m_x,m_y,0	0.99000	0.00000	0.00000
2	0.00000	0.75000	0.87500	-m_x,-m_y,0	-0.99000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.62500	m_x,m_y,0	0.99000	0.00000	0.00000
4	0.50000	0.25000	0.37500	-m_x,-m_y,0	-0.99000	0.00000	0.00000

Atom	x	y	z
1	0.24370	0.60910	0.54860
2	0.24370	0.10910	0.45140
3	0.75630	0.89090	0.54860
4	0.75630	0.39090	0.45140
(1/2,1/2,1/2) + set click here to show and hide
5	0.74370	0.10910	0.04860
6	0.74370	0.60910	0.95140
7	0.25630	0.39090	0.04860
8	0.25630	0.89090	0.95140

Atom	x	y	z
1	0.14090	0.49370	0.79860
2	0.14090	0.99370	0.20140
3	0.85910	0.00630	0.79860
4	0.85910	0.50630	0.20140
(1/2,1/2,1/2) + set click here to show and hide
5	0.64090	0.99370	0.29860
6	0.64090	0.49370	0.70140
7	0.35910	0.50630	0.29860
8	0.35910	0.00630	0.70140

Reference: A.J.D. santos-Garcia, E. Climent-Pascual, M.G. Rabie, J.R. de Paz, J.M.G. Amores, D. Khalyavin and R. Saez-Puche, Journal of Physics: Conference Series (2014) 549 012021.
DOI: 10.1088/1742-6596/549/1/012021
Atomic positions from: same reference

Parent space group (paramagnetic phase): I4₁/a (#88)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 19 K
Experiment Temperature: 1.2 K

Lattice parameters of the magnetic unit cell:
5.01480 5.01480 11.30370 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c (#15.87) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,c,-b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m (5.3.14)
    [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\|
Dy1	Dy	0.00000	0.25000	0.62500	4	m_x,m_y,0	9.67(10)	0.0	0.0	9.67
Cr1	Cr	0.00000	0.25000	0.12500	4	m_x,m_y,0	0.99(12)	0.0	0.0	0.99

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.62500	m_x,m_y,0	9.67000	0.00000	0.00000
2	0.00000	0.75000	0.37500	-m_x,-m_y,0	-9.67000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.12500	m_x,m_y,0	9.67000	0.00000	0.00000
4	0.50000	0.25000	0.87500	-m_x,-m_y,0	-9.67000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.12500	m_x,m_y,0	0.99000	0.00000	0.00000
2	0.00000	0.75000	0.87500	-m_x,-m_y,0	-0.99000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.62500	m_x,m_y,0	0.99000	0.00000	0.00000
4	0.50000	0.25000	0.37500	-m_x,-m_y,0	-0.99000	0.00000	0.00000

[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-GM4-	2	2	general	primary	4

Comments:

NPD
Sheelite-type polymorph
The direction of the spins on the basal plane ab is undetermined. The direction a is chosen arbitrarily.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
2-dim (physically irreducible) irrep as primary (no special direction of higher symmetry exists)

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

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

DyCrO4 (#0.372)

DyCrO₄ (#0.372)