MAGNDATA - Collection of Magnetic Structures

Magnetic structure with only magnetic atoms

Reference: K. Prokes, V. Petricek, E. Ressouche, S. Hartwig, B. Ouladdiaf, J.A. Mydosh, R.-D. Hoffmann, Y.-K. Huang and R. Pottgen, Journal of Physics: Condensed Matter (2014) 26 122201.
DOI: 10.1088/0953-8984/26/12/122201
Atomic positions from: same reference

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0.000000, 0.000000, 0.175000)

Transition Temperature: 2.8 K
Experiment Temperature: 1.6 K

Wave vectors table:

label	Wave vector	k1 coefficient
1	(0, 0, 0.175)	1
2	(0, 0, 0.35)	2

N	(x,y,z)	Seitz notation
1	x1,x2,x3,x4,+1	{ 1 \| 0 }
2	-x1,x2,-x3,-x4+1/2,+1	{ 2₀₁₀ \| 0 0 0 1/2 }
3	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
4	x1,-x2,x3,x4+1/2,+1	{ m₀₁₀ \| 0 0 0 1/2 }
(1/2,1/2,0,0) + set click here to show and hide
5	x1+1/2,x2+1/2,x3,x4,+1	{ 1 \| 1/2 1/2 0 0 }
6	-x1+1/2,x2+1/2,-x3,-x4+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 0 1/2 }
7	-x1+1/2,-x2+1/2,-x3,-x4,+1	{ -1 \| 1/2 1/2 0 0 }
8	x1+1/2,-x2+1/2,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
9	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
10	-x1,x2,-x3,-x4,-1	{ 2'₀₁₀ \| 0 }
11	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
12	x1,-x2,x3,x4,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,0,1/2)' + set click here to show and hide
13	x1+1/2,x2+1/2,x3,x4+1/2,-1	{ 1' \| 1/2 1/2 0 1/2 }
14	-x1+1/2,x2+1/2,-x3,-x4,-1	{ 2'₀₁₀ \| 1/2 1/2 0 0 }
15	-x1+1/2,-x2+1/2,-x3,-x4+1/2,-1	{ -1' \| 1/2 1/2 0 1/2 }
16	x1+1/2,-x2+1/2,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	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Ru1	Ru	0.3108(09)	0	0.6611(16)	4
Sn1	Sn	0.4154(14)	0	0.6936(24)	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	0	M_zcos1	0.18	0.0	-0.19	M_xsin1	0	M_zsin1	-0.22	0.0	0.83

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	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	Displacement vector Fourier Cos coeffs	Displacement vector Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
Ce1	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
Ru1	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
Sn1	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	Displacement vector Fourier Cos coeffs	Displacement vector Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
Ce1	U_xcos2	0	U_zcos2	-0.0097	0.0	-0.0032	U_xsin2	0	U_zsin2	-0.0125	0.0	-0.0128
Ru1	U_xcos2	0	U_zcos2	-0.0011	0.0	0.0109	U_xsin2	0	U_zsin2	-0.0114	0.0	-0.0666
Sn1	U_xcos2	0	U_zcos2	-0.0008	0.0	-0.0056	U_xsin2	0	U_zsin2	-0.014	0.0	0.0027

Atom	x	y	z
1	0.37200	0.00000	0.18160
2	0.62800	0.00000	0.81840
(1/2,1/2,0,0) + set click here to show and hide
3	0.87200	0.50000	0.18160
4	0.12800	0.50000	0.81840

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	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000
2	M_xcos1	0	M_zcos1	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000
(1/2,1/2,0,0) + set click here to show and hide
3	M_xcos1	0	M_zcos1	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000
4	M_xcos1	0	M_zcos1	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000

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	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
2	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
3	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
4	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.31080	0.00000	0.66110
2	0.68920	0.00000	0.33890
(1/2,1/2,0,0) + set click here to show and hide
3	0.81080	0.50000	0.66110
4	0.18920	0.50000	0.33890

Atom	x	y	z
1	0.41540	0.00000	0.69360
2	0.58460	0.00000	0.30640
(1/2,1/2,0,0) + set click here to show and hide
3	0.91540	0.50000	0.69360
4	0.08460	0.50000	0.30640

Lattice parameters of the basic unit cell:
11.5527(10) 4.7493(4) 5.1065(5) 90 102.975(8) 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: C2/m1'(α0γ)0ss
    [View symmetry operations]

Magnetic Point Group: 2/m1' (5.2.13)
    [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

     [Show only magnetic atoms]
     [Show all the atoms]

Average atomic positions of symmetry independent atoms

Label	Atom type	x	y	z	Multiplicity
Ce1	Ce	0.3720(10)	0	0.1816(25)	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	0	M_zcos1	0.18	0.0	-0.19	M_xsin1	0	M_zsin1	-0.22	0.0	0.83

Wave vector 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	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Displacive modulation parameters of symmetry independent atoms

Wave vector 1

Atom	Displacement vector Fourier Cos coeffs						Displacement vector Fourier Sin coeffs
	Symmetry constraints			Numerical values			Symmetry constraints			Numerical values
	x	y	z	x	y	z	x	y	z	x	y	z
Ce1	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Wave vector 2

Atom	Displacement vector Fourier Cos coeffs						Displacement vector Fourier Sin coeffs
	Symmetry constraints			Numerical values			Symmetry constraints			Numerical values
	x	y	z	x	y	z	x	y	z	x	y	z
Ce1	U_xcos2	0	U_zcos2	-0.0097	0.0	-0.0032	U_xsin2	0	U_zsin2	-0.0125	0.0	-0.0128

Atom	x	y	z
1	0.37200	0.00000	0.18160
2	0.62800	0.00000	0.81840
(1/2,1/2,0,0) + set click here to show and hide
3	0.87200	0.50000	0.18160
4	0.12800	0.50000	0.81840

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	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000
2	M_xcos1	0	M_zcos1	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000
(1/2,1/2,0,0) + set click here to show and hide
3	M_xcos1	0	M_zcos1	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000
4	M_xcos1	0	M_zcos1	0.18000	0.0	-0.19000	M_xsin1	0	M_zsin1	-0.22000	0.0	0.83000

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	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
2	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
3	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
4	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	Displacement vector Fourier Cos coeffs	Displacement vector Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
2	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
3	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
4	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	Displacement vector Fourier Cos coeffs	Displacement vector Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	U_xcos2	0	U_zcos2	-0.00970	0.0	-0.00320	U_xsin2	0	U_zsin2	-0.01250	0.0	-0.01280
2	-U_xcos2	0	-U_zcos2	0.00970	0.0	0.00320	U_xsin2	0	U_zsin2	-0.01250	0.0	-0.01280
(1/2,1/2,0,0) + set click here to show and hide
3	U_xcos2	0	U_zcos2	-0.00970	0.0	-0.00320	U_xsin2	0	U_zsin2	-0.01250	0.0	-0.01280
4	-U_xcos2	0	-U_zcos2	0.00970	0.0	0.00320	U_xsin2	0	U_zsin2	-0.01250	0.0	-0.01280

[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
1	1	1	special	primary	1

Comments:

NSD
Displacive modulation above and below Neel temperature
Commensurate AF magnetic structure k=(0,0,1/2) superposed to the displacive modulation below Neel temperature
modulation moment amplitude 0.95(8)

Comments (symmetry):

1k incommensurate magnetic structure
k maximal magnetic symmetry
1-dim small irrep: one to one correspondence between MSSG and irrep

Bilbao Crystallographic Server
http://www.cryst.ehu.es

For comments, please mail to
cryst@wm.lc.ehu.es

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

CeRuSn (#1.1.35)