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	-x2,-x1,-x3+1/2,-x4,+1	{ 2_1-10 \| 0 0 1/2 0 }
3	-x2,-x1,x3,-x4,+1	{ m₁₁₀ \| 0 }
4	x1,x2,-x3+1/2,x4,+1	{ m₀₀₁ \| 0 0 1/2 0 }
(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	-x2,-x1,-x3+1/2,-x4+1/2,-1	{ 2'_1-10 \| 0 0 1/2 1/2 }
7	-x2,-x1,x3,-x4+1/2,-1	{ m'₁₁₀ \| 0 0 0 1/2 }
8	x1,x2,-x3+1/2,x4+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,-x,-z,+1	2_1-10
3	-y,-x,z,+1	m₁₁₀
4	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-y,-x,-z,-1	2'_1-10
7	-y,-x,z,-1	m'₁₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Rb1_1	Rb	0.33333	0.66667	0.75000	1
Rb1_2	Rb	0.66667	0.33333	0.25000	1
Br1_1	Br	0.16000	0.32000	0.25000	2
Br1_2	Br	0.84000	0.16000	0.75000	1
Br1_3	Br	0.84000	0.68000	0.75000	2
Br1_4	Br	0.16000	0.84000	0.25000	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
Mn1	M_xcos1	M_xcos1	0	3.3	3.3	0.0	M_xsin1	-M_xsin1	M_zsin1	-1.905	1.905	0.0

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

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	M_xcos1	0	3.30000	3.30000	0.0	M_xsin1	-M_xsin1	M_zsin1	-1.90500	1.90500	0.0
2	-M_xcos1	-M_xcos1	0	-3.30000	-3.30000	0.0	-M_xsin1	M_xsin1	M_zsin1	1.90500	-1.90500	0.0

Atom	x	y	z
1	0.33333	0.66667	0.75000

Atom	x	y	z
1	0.66667	0.33333	0.25000

Atom	x	y	z
1	0.16000	0.32000	0.25000
2	0.68000	0.84000	0.25000

Atom	x	y	z
1	0.84000	0.16000	0.75000

Atom	x	y	z
1	0.84000	0.68000	0.75000
2	0.32000	0.16000	0.75000

Atom	x	y	z
1	0.16000	0.84000	0.25000

Reference: C. J. Glinka, V. J. Minkiewicz, D. E. Cox, C., P., Khattak, AIP Conference Proceedings (1973) 10 659 - 663
DOI: 10.1063/1.2946987
Atomic positions from: ICSD #9704

Parent space group (paramagnetic phase): P63/mmc (#194)
Propagation vector: k1 (0.35700, 0.35700, 0.00000)

Transition Temperature: 8.8(1) K
Experiment Temperature: 4.5 K

Lattice parameters of the basic unit cell:
7.46200 7.46200 6.54300 90.00000 90.00000 120.00000
Transformation from parent structure: (a,b,c,;0,0,0)
    [View matrix form]

Magnetic Superspace Group: C2mm1'(0,0,g)000s
    [View symmetry operations]

Magnetic Point Group: mm21' (7.2.21)
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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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Average atomic positions of symmetry independent atoms

Label	Atom type	x	y	z	Multiplicity
Mn1	Mn	0.00000	0.00000	0.00000	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
Mn1	M_xcos1	M_xcos1	0	3.3	3.3	0.0	M_xsin1	-M_xsin1	M_zsin1	-1.905	1.905	0.0

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

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	M_xcos1	0	3.30000	3.30000	0.0	M_xsin1	-M_xsin1	M_zsin1	-1.90500	1.90500	0.0
2	-M_xcos1	-M_xcos1	0	-3.30000	-3.30000	0.0	-M_xsin1	M_xsin1	M_zsin1	1.90500	-1.90500	0.0

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Active Irreps:

label	dim. small irrep	dim. full irrep	direction	action	number of modes
mLD1	1	6	general	primary	1
mLD4	1	6	special	primary	2

Comments:

NPD
Some features of the figure of the model in the paper are inconsistent with the given propagation vector. The propagation vector and the Mn moment magnitude of the model have been assumed correct.
The initial phase of the spin modulation chosen in the paper is shifted 2pi/12 with respect to the one used in the present description.

Comments (symmetry):

1k incommensurate magnetic structure
Two modulations according to two different irreps for the same propagation vector superposed in quadrature
The star of the irreps has 3 pairs of (k,-k) wavevectors. Possible multi-k alternative solutions involving more than one of the pairs were no considered.
The structure has orthorhombic symmetry with basic unit cell (a-b,a+b,c), being polar along the a direction of the orthorhombic cell, i.e. the (1,-1,0) direction in the hexagonal parent setting.

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

RbMnBr₃ (#1.1.109)

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

RbMnBr3 (#1.1.109)

RbMnBr₃ (#1.1.109)