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+1/2,-x3,x4+1/2,+1	{ m₀₀₁ \| 0 1/2 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,-x3,x4+1/2,+1	{ m₀₀₁ \| 1/2 0 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+1/2,-x3,x4,-1	{ m'₀₀₁ \| 0 1/2 0 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,-x3,x4,-1	{ m'₀₀₁ \| 1/2 0 0 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
3	x,y,z,-1	1'
4	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Pd1	Pd	0.25	0	0	4
Pd2	Pd	0	0.25	0.371	4
Al1	Al	0.25	0	0.5	4
Al2	Al	0	0.25	0.119	4

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	M_zcos1	1.38	0.1	0.5	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.25000	0.75600
2	0.00000	0.75000	0.24400
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.75000	0.75600
4	0.50000	0.25000	0.24400

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	M_zcos1	1.38000	0.10000	0.50000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
2	M_xcos1	M_ycos1	-M_zcos1	1.38000	0.10000	-0.50000	M_xsin1	M_ysin1	-M_zsin1	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
3	M_xcos1	M_ycos1	M_zcos1	1.38000	0.10000	0.50000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
4	M_xcos1	M_ycos1	-M_zcos1	1.38000	0.10000	-0.50000	M_xsin1	M_ysin1	-M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.25000	0.00000	0.00000
2	0.25000	0.50000	0.00000
(1/2,1/2,0,0) + set click here to show and hide
3	0.75000	0.50000	0.00000
4	0.75000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.25000	0.37100
2	0.00000	0.75000	0.62900
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.75000	0.37100
4	0.50000	0.25000	0.62900

Atom	x	y	z
1	0.25000	0.00000	0.50000
2	0.25000	0.50000	0.50000
(1/2,1/2,0,0) + set click here to show and hide
3	0.75000	0.50000	0.50000
4	0.75000	0.00000	0.50000

Atom	x	y	z
1	0.00000	0.25000	0.11900
2	0.00000	0.75000	0.88100
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.75000	0.11900
4	0.50000	0.25000	0.88100

Reference: M. Klicpera, M. Boehm, P. Dolezal, H. Mutka, M.M. Koza, S. Rols, D.T. Adroja, I.P. Orench, J. Rodriguez-Carvajal and P. Javorsky, Physical Review B (2017) 95 085107.
DOI: 10.1103/physrevb.95.085107
Atomic positions from: same reference

Parent space group (paramagnetic phase): (#67)
Propagation vector: k1 (0.060000, 0.540000, 0.000000)

Transition Temperature: 2.7 K
Experiment Temperature: 1.5 K

Lattice parameters of the basic unit cell:
6.268 6.132 9.886 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: C11b1'(α,β,0)ss
    [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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Average atomic positions of symmetry independent atoms

Label	Atom type	x	y	z	Multiplicity
Ce1	Ce	0	0.25	0.756	4

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	M_zcos1	1.38	0.1	0.5	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.25000	0.75600
2	0.00000	0.75000	0.24400
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.75000	0.75600
4	0.50000	0.25000	0.24400

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	M_zcos1	1.38000	0.10000	0.50000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
2	M_xcos1	M_ycos1	-M_zcos1	1.38000	0.10000	-0.50000	M_xsin1	M_ysin1	-M_zsin1	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
3	M_xcos1	M_ycos1	M_zcos1	1.38000	0.10000	0.50000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
4	M_xcos1	M_ycos1	-M_zcos1	1.38000	0.10000	-0.50000	M_xsin1	M_ysin1	-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
mF2	1	2	general	primary	3
mF2	1	2	general	primary	3

Comments:

Comments (symmetry):

1k incommensurate magnetic structure
This spin modulation requires the incoherent superposition of two spin modes, each transforming according to the same irrep mF2 (i.e. two distinct primary order parameters must be involved).
A single spin mode transforming according to the irrep necessarily requires a pi/2 shift between the modulation on the plane xy and the one along z. This would imply a helical spin modulation if both components are present.
The presence of two mF2 spin modes with a phase shift between them reduces the magnetic symmetry from a centrosymmetric MSSG to a non-centrosymmetric one.

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

CePd₂Al₂ (#1.1.54)

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

CePd2Al2 (#1.1.54)

CePd₂Al₂ (#1.1.54)