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 }
3	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
4	x1,x2,-x3,x4+1/2,+1	{ m₀₀₁ \| 0 0 0 1/2 }
(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 }
7	-x1+1/2,-x2+1/2,-x3+1/2,-x4,+1	{ -1 \| 1/2 1/2 1/2 0 }
8	x1+1/2,x2+1/2,-x3+1/2,x4+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 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	{ 2'₀₀₁ \| 0 }
11	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
12	x1,x2,-x3,x4,-1	{ m'₀₀₁ \| 0 }
(1/2,1/2,1/2,1/2)' + set click here to show and hide
13	x1+1/2,x2+1/2,x3+1/2,x4+1/2,-1	{ 1' \| 1/2 1/2 1/2 1/2 }
14	-x1+1/2,-x2+1/2,x3+1/2,-x4,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 0 }
15	-x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,-1	{ -1' \| 1/2 1/2 1/2 1/2 }
16	x1+1/2,x2+1/2,-x3+1/2,x4,-1	{ m'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
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity
Co1	Co	0	0.5	0.25	0.5	4
Si1	Si	0	0	0.38	0.5	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
Yb1	M_xcos1	M_ycos1	0	0.41	1.12	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,1/2,0) + 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	0.41000	1.12000	0.0	0	0	0	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
2	M_xcos1	M_ycos1	0	0.41000	1.12000	0.0	0	0	0	0.0	0.0	0.0

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

Atom	x	y	z
1	0.00000	0.00000	0.38000
2	0.00000	0.00000	0.62000
(1/2,1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.88000
4	0.50000	0.50000	0.12000

Reference: N. Mufti, K. Kaneko, A. Hoser, M. Gutmann, C. Geibel, C. Krellner and O. Stockert, Physical Review B (2016) 94 045116.
DOI: 10.1103/physrevb.94.045116
Atomic positions from: ICSD #625132

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector: k1 (-0.750000, 0.086000, 0.000000)

Transition Temperature: 1.4 K
Experiment Temperature: 1.1 K

Lattice parameters of the basic unit cell:
3.8533(7) 3.8533(7) 9.6777(16) 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: I112/m1'(αβ0)000ss
    [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	Occupancy	Multiplicity
Yb1	Yb	0	0	0	0.5	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
Yb1	M_xcos1	M_ycos1	0	0.41	1.12	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,1/2,0) + 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	0.41000	1.12000	0.0	0	0	0	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
2	M_xcos1	M_ycos1	0	0.41000	1.12000	0.0	0	0	0	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	action	number of modes
mD2	1	8	primary	2

Comments:

NPD
position structure from room temperature measurement icsd 625132
propagation vector used has been changed here to one equivalent to the one reported (1/4,0.086,1), with the component along c cancelled.

Comments (symmetry):

small irrep active is 1-dim
2 twin domains with the same propagation vector
A spiral spin arrangement is reported to fit equally well the data. However, in this case a spiral arrangement would not be compatible with a single irrep spin mode arrangement.
The spin arrangement depicted in the reference corresponds to a mirror related twin of the one represented here, with a choice of the arbitrary global modulation phase, that represents a shift of 0.125 (in 2pi units) of the phase origin with respect to the one defined here by the MSSG setting.

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

YbCo₂Si₂ (#1.1.42)

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

YbCo2Si2 (#1.1.42)

YbCo₂Si₂ (#1.1.42)