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	{ 2₁₀₀ \| 0 }
3	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
(1/2,1/2,0)' + set click here to show and hide
5	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
6	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	-x,y,z,-1	{ m'₁₀₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Se1	Se	0.00000	0.00000	0.00000	2
O1	O	0.50000	0.83334	0.619	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.83334	0.28700	0,m_y,m_z	0.00000	0.00000	9.30000
2	0.50000	0.16666	0.71300	0,-m_y,-m_z	0.00000	0.00000	-9.30000
(1/2,1/2,0)' + set click here to show and hide
3	0.00000	0.33334	0.28700	0,-m_y,-m_z	0.00000	0.00000	-9.30000
4	0.00000	0.66666	0.71300	0,m_y,m_z	0.00000	0.00000	9.30000

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.50000	0.83334	0.61900
2	0.50000	0.16666	0.38100
(1/2,1/2,0)' + set click here to show and hide
3	0.00000	0.33334	0.61900
4	0.00000	0.66666	0.38100

Reference: G. Quezel, J. Rossat-Mignod and H.Y. Lang, Solid State Communications (1972) 10 735-738.
DOI: 10.1016/0038-1098(72)90182-2
Atomic positions from: ICSD #25809

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (1/2, 1/2, 0)

Transition Temperature: 4 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
3.80700 6.59390 6.76600 90.00 90.00 90.00
Transformation from parent structure: (-a-b,a-b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_A2/c (#13.73) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,-a,-b;-1/4,-1/4,0)
    [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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ho1	Ho	0.50000	0.83334	0.287	4	0,m_y,m_z	0.0	0.0	9.3(2)	9.30

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.83334	0.28700	0,m_y,m_z	0.00000	0.00000	9.30000
2	0.50000	0.16666	0.71300	0,-m_y,-m_z	0.00000	0.00000	-9.30000
(1/2,1/2,0)' + set click here to show and hide
3	0.00000	0.33334	0.28700	0,-m_y,-m_z	0.00000	0.00000	-9.30000
4	0.00000	0.66666	0.71300	0,m_y,m_z	0.00000	0.00000	9.30000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mM1-	1	3	primary	2

Comments:

NPD
unit cell parameters taken from a room-temperature structure (icsd 25809). Atomic positions from the reference.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1 single irrep active, small irrep is 1-dim
The irrep star has three wave vectors (1/2,0,0), (0,1/2,0) and (1/2,1/2,0) which correspond to the propagation vectors of three equivalent domain-related descriptions of the spin arrangement.
Canting along y is allowed within the MSG and the irrep, but collinearity is symmetry forced.

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

Ho2O2Se (#1.213)

Ho₂O₂Se (#1.213)