MAGNDATA - Collection of Magnetic Structures

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x1,x2,x3,x4,+1	{ 1 \| 0 }
2	x1,-x2,x3,x3-x4+1/2,+1	{ m₀₁₀ \| 0 0 0 1/2 }
(1/2,1/2,0,0) + set click here to show and hide
3	x1+1/2,x2+1/2,x3,x4,+1	{ 1 \| 1/2 1/2 0 0 }
4	x1+1/2,-x2+1/2,x3,x3-x4+1/2,+1	{ m₀₁₀ \| 1/2 1/2 0 1/2 }
(0,0,0,1/2)' + set click here to show and hide
5	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
6	x1,-x2,x3,x3-x4,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,0,1/2)' + set click here to show and hide
7	x1+1/2,x2+1/2,x3,x4+1/2,-1	{ 1' \| 1/2 1/2 0 1/2 }
8	x1+1/2,-x2+1/2,x3,x3-x4,-1	{ m'₀₁₀ \| 1/2 1/2 0 0 }

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

Label	Atom type	x	y	z	Multiplicity
Br1_1	Br	0.22883	0.5	0.23887	2
Br1_2	Br	-0.22883	0.5	-0.23887	2

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
Cu1	M_xcos1	0	M_zcos1	0.28(4)	0.0	0.41(3)	0	M_ysin1	0	0.0	0.39(2)	0.0

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

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	M_xcos1	0	M_zcos1	0.28000	0.0	0.41000	0	M_ysin1	0	0.0	0.39000	0.0
(1/2,1/2,0,0) + set click here to show and hide
2	M_xcos1	0	M_zcos1	0.28000	0.0	0.41000	0	M_ysin1	0	0.0	0.39000	0.0

Atom	x	y	z
1	0.22883	0.50000	0.23887
(1/2,1/2,0,0) + set click here to show and hide
2	0.72883	0.00000	0.23887

Atom	x	y	z
1	0.77117	0.50000	0.76113
(1/2,1/2,0,0) + set click here to show and hide
2	0.27117	0.00000	0.76113

Reference: C. Lee, J. Liu, M.-H. Whangbo, H.-J. Koo, R.K. Kremer and A. Simon, Physical Review B (2012) 86 060407.
DOI: 10.1103/physrevb.86.060407
Atomic positions from: ICSD #409450

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0.000000, 0.7650(3), 0.500000)

Transition Temperature: 74 K
Experiment Temperature: 1.8 K

Lattice parameters of the basic unit cell:
7.2096 3.4742 7.0475 90 119.610 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Cm1'(0b1/2)0s
    [View symmetry operations]

Magnetic Point Group: m1' (4.2.10)
    [View symmetry operations]
Symmetry-adapted form of material tensors via

Average positions, magnetic moments and magnetic modulations of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

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     [Show all the atoms]

Average atomic positions of symmetry independent atoms

Label	Atom type	x	y	z	Multiplicity
Cu1	Cu	0	0	0	2

Magnetic moment modulation parameters of symmetry independent atoms

Wave vector 1

Atom	Magnetic moment Fourier Cos coeffs						Magnetic moment Fourier Sin coeffs
	Symmetry constraints			Numerical values			Symmetry constraints			Numerical values
	x	y	z	x	y	z	x	y	z	x	y	z
Cu1	M_xcos1	0	M_zcos1	0.28(4)	0.0	0.41(3)	0	M_ysin1	0	0.0	0.39(2)	0.0

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

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	M_xcos1	0	M_zcos1	0.28000	0.0	0.41000	0	M_ysin1	0	0.0	0.39000	0.0
(1/2,1/2,0,0) + set click here to show and hide
2	M_xcos1	0	M_zcos1	0.28000	0.0	0.41000	0	M_ysin1	0	0.0	0.39000	0.0

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mU1	1	2	primary	2
mU2	1	2	primary	1

Comments:

NPD
Position structure from a room temperature determination retrieved from ICSD
The propagation vector has been changed here to an equivalent simpler one

Comments (symmetry):

1k incommensurate structure
Two irreps involved as primary, the two irrep modulations superposed in quadrature.
Spin modulation lowers point group symmetry into m1', breaking inversion symmetry.
Polar symmetry on the ac plane, allowing magnetic induced ferroelectricity (type II multiferroic), as observed.

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

CuBr₂ (#1.1.85)

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

CuBr2 (#1.1.85)

CuBr₂ (#1.1.85)