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+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Te1	Te	0.00000	0.00000	0.00000	2
O1	O	0.30100	0.30100	0.00000	4
O2	O	0.31000	0.31000	0.33700	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.33450	m_x,m_y,0	2.45000
2	0.50000	0.50000	0.16550	-m_x,m_y,0	-2.45000
3	0.50000	0.50000	0.83450	m_x,-m_y,0	2.45000
4	0.00000	0.00000	0.66550	-m_x,-m_y,0	-2.45000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.30100	0.30100	0.00000
2	0.19900	0.80100	0.50000
3	0.80100	0.19900	0.50000
4	0.69900	0.69900	0.00000

Atom	x	y	z
1	0.31000	0.31000	0.33700
2	0.19000	0.81000	0.16300
3	0.19000	0.81000	0.83700
4	0.31000	0.31000	0.66300
5	0.81000	0.19000	0.16300
6	0.69000	0.69000	0.33700
7	0.69000	0.69000	0.66300
8	0.81000	0.19000	0.83700

Reference: W. Kunnmann, S.L. Placa, L. Corliss, J. Hastings and E. Banks, Journal of Physics and Chemistry of Solids (1968) 29 1359-1364.
DOI: 10.1016/0022-3697(68)90187
Atomic positions from: ICSD #24794

Parent space group (paramagnetic phase): P4₂/mnm (#136)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
4.54600 4.54600 9.01400 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'nm (#58.395) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,-a,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Cr1	Cr	0.00000	0.00000	0.33450	4	m_x,m_y,0	2.45	0.0	0.0	2.45

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.33450	m_x,m_y,0	2.45000
2	0.50000	0.50000	0.16550	-m_x,m_y,0	-2.45000
3	0.50000	0.50000	0.83450	m_x,-m_y,0	2.45000
4	0.00000	0.00000	0.66550	-m_x,-m_y,0	-2.45000

[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
mGM5-	2	2	special	primary	2

Comments:

NPD
Spin direction only determined to be on the basal plane. Here one direction of maximal symmetry has been assumed.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry. Another possible direction of the spins of maximal symmetry, along the (1,1,0) is possible, having MSG Cm'mm.
2-dim irrep.
Magnetolectric: alpha_23, alpha_32

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

Cr2TeO6 (#0.143)

Cr₂TeO₆ (#0.143)