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,-x4+1/2,+1	{ 2₀₀₁ \| 0 0 0 1/2 }
(0,0,0,1/2)' + set click here to show and hide
3	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
4	-x1,-x2,x3,-x4,-1	{ 2'₀₀₁ \| 0 }
(1/2,1/2,1/2,0) + set click here to show and hide
5	x1+1/2,x2+1/2,x3+1/2,x4,+1	{ 1 \| 1/2 1/2 1/2 0 }
6	-x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 1/2 }
(1/2,1/2,1/2,1/2)' + set click here to show and hide
7	x1+1/2,x2+1/2,x3+1/2,x4+1/2,-1	{ 1' \| 1/2 1/2 1/2 1/2 }
8	-x1+1/2,-x2+1/2,x3+1/2,-x4,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,z,-1	2'₀₀₁

Label	Atom type	y	z	Multiplicity
Cu1	Cu	0.00000	0.59460	2
Al1	Al	0.00000	0.36890	2
Al2_1	Al	0.50000	0.25080	2
Al2_2	Al	0.50000	0.75080	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
Ce1	M_xcos1	M_ycos1	0	0.20	0.20	0.0	0	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.00000	0.00000
(0,0,0,1/2)' + set click here to show and hide
2	0.50000	0.50000	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_ycos1	0	0.20000	0.20000	0.0	0	0	M_zsin1	0.0	0.0	0.0
(0,0,0,1/2)' + set click here to show and hide
2	M_xcos1	M_ycos1	0	0.20000	0.20000	0.0	0	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.00000	0.59460
(0,0,0,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.09460

Atom	x	y	z
1	0.00000	0.00000	0.36890
(0,0,0,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.86890

Atom	x	y	z
1	0.00000	0.50000	0.25080
(0,0,0,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.75080

Atom	x	y	z
1	0.00000	0.50000	0.75080
(0,0,0,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.25080

Reference: M. Klicpera, P. Javorsky, P. Cermak, A. Schneidewind, B. Ouladdiaf, M. Divis, PHYSICAL REVIEW B (2015) 91 224419
DOI: 10.1103/PhysRevB.91.224419
Atomic positions from: ICSD #190992

Parent space group (paramagnetic phase): I4mm (#107)
Propagation vector: k1 (0.4, 0.6, 0.0)

Transition Temperature: 2.7 K
Experiment Temperature: 1.7 K

Lattice parameters of the basic unit cell:
4.25270 4.25270 10.66800 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: I1121'(a,b,0)0s
    [View symmetry operations]

Magnetic Point Group: 21' (3.2.7)
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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
Ce1	Ce	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
Ce1	M_xcos1	M_ycos1	0	0.20	0.20	0.0	0	0	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.00000	0.00000
(0,0,0,1/2)' + set click here to show and hide
2	0.50000	0.50000	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_ycos1	0	0.20000	0.20000	0.0	0	0	M_zsin1	0.0	0.0	0.0
(0,0,0,1/2)' + set click here to show and hide
2	M_xcos1	M_ycos1	0	0.20000	0.20000	0.0	0	0	M_zsin1	0.0	0.0	0.0

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

Active Irreps:

label	dim. small irrep	dim. full irrep	direction	action	number of modes
mC1	1	8	general	primary	3

Comments:

NSD
Position structure from a determination at 150K
The origin along x4 is not standard (space inversion includes a x4 translation) in order to coincide with the initial phase chosen in the paper.
The Figure of the structure in the paper is not consistent with the propagation vector indicated in the text. The propagation vector has been assumed correct.

Comments (symmetry):

1k incommensurate magnetic structure
k-maximal magnetic symmetry
2-dim extended (k,-k) small irrep along a general direction as primary

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

CeCuAl₃ (#1.1.104)

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

CeCuAl3 (#1.1.104)

CeCuAl₃ (#1.1.104)