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	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 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'₁₀₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,-y,z,+1	m₀₁₀
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

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_y
1	0.00000	0.00000	0.33450	m_x,m_y,0	1.00000
2	0.50000	0.50000	0.16550	m_x,-m_y,0	-1.00000
3	0.50000	0.50000	0.83450	-m_x,m_y,0	1.00000
4	0.00000	0.00000	0.66550	-m_x,-m_y,0	-1.00000

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	0.80100	0.19900	0.50000
3	0.19900	0.80100	0.50000
4	0.69900	0.69900	0.00000

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

Reference: M. Zhu, D. Do, C.D. Cruz, Z. Dun, H. Zhou, S. Mahanti and X. Ke, Physical Review Letters (2014) 113.
DOI: 10.1103/physrevlett.113.076406
Atomic positions from: ICSD #24794

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

Transition Temperature: 93 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: (a,b,c;1/2,1/2,1/2)
    [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	0.0	1.	0.0	1.00

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.33450	m_x,m_y,0	1.00000
2	0.50000	0.50000	0.16550	m_x,-m_y,0	-1.00000
3	0.50000	0.50000	0.83450	-m_x,m_y,0	1.00000
4	0.00000	0.00000	0.66550	-m_x,-m_y,0	-1.00000

[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
mGM5-	2	2	special	primary	2

Comments:

NPD
moment scale arbitrary

Comments (symmetry):

1k magnetic structure.
k-maximal magnetic structure (8 possible).
Equivalent twin-related arrangement along x.
Cr2WO6 and Cr2TeO6 have the same active irrep and the same magnetic space group, but the collinear arrangements are along orthogonal directions in the two compounds for the same twin. The models for both compounds are described along the same direction y because they are described for different twins, with different (conjugate) magnetic space groups.

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

Cr2TeO6 (#0.76)

Cr₂TeO₆ (#0.76)