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

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

Label	Atom type	x	y	z	Multiplicity
Se1	Se	0.00000	0.00000	0.00000	2
O1	O	0.33333	0.66667	0.31000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.14500	2m_y,m_y,m_z	1.80000	0.90000	0.00000
2	0.66667	0.33334	0.85500	-2m_y,-m_y,-m_z	-1.80000	-0.90000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.64500	-2m_y,-m_y,-m_z	-1.80000	-0.90000	0.00000
4	0.66667	0.33334	0.35500	2m_y,m_y,m_z	1.80000	0.90000	0.00000

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

Atom	x	y	z
1	0.33333	0.66667	0.31000
2	0.66667	0.33334	0.69000
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.81000
4	0.66667	0.33334	0.19000

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 #25811

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (0, 0, 1/2)
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
3.76100 3.76100 13.39400 90.00 90.00 120.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_c2/c (#15.90) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (2a+b,b,c;0,0,1/4)
    [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\|
Yb1	Yb	0.33333	0.66667	0.14500	4	2m_y,m_y,m_z	1.8	0.9	0.0	1.56

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.14500	2m_y,m_y,m_z	1.80000	0.90000	0.00000
2	0.66667	0.33334	0.85500	-2m_y,-m_y,-m_z	-1.80000	-0.90000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.64500	-2m_y,-m_y,-m_z	-1.80000	-0.90000	0.00000
4	0.66667	0.33334	0.35500	2m_y,m_y,m_z	1.80000	0.90000	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
mA3-	2	2	special	primary	1

Comments:

NPD
unit cell parameters taken from a room-temperature structure (icsd 25811). Atomic positions from reference.
Spin direction on the xy plane is undetermined. Here the spin direction is taken along one of the two non-equivalent directions that maximize the symmetry (the other one is (1,2,0)
Reported moment modulus: 1.6(1). Moment is here decomposed approximately into x,y components, and this introduces a round-up error in the corresponding modulus.

Comments (symmetry):

1k magnetic structure
2-dim irrep active, with 3 possible MSGs depending on the OP direction within the 2-dim irrep space. Here the spin direction has been assumed such that one of the high-symmetry MSGs

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

Yb2O2Se (#1.214)

Yb₂O₂Se (#1.214)