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+1/2,-x2+1/2,x3,-x4,+1	{ 2₀₀₁ \| 1/2 1/2 0 0 }
3	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
4	x1+1/2,x2+1/2,-x3,x4,+1	{ m₀₀₁ \| 1/2 1/2 0 0 }
(0,0,1/2,1/2) + set click here to show and hide
5	x1,x2,x3+1/2,x4+1/2,+1	{ 1 \| 0 0 1/2 1/2 }
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,-x2,-x3+1/2,-x4+1/2,+1	{ -1 \| 0 0 1/2 1/2 }
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+1/2,-x2+1/2,x3,-x4+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 0 1/2 }
11	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
12	x1+1/2,x2+1/2,-x3,x4+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 0 1/2 }
(0,0,1/2,0)' + set click here to show and hide
13	x1,x2,x3+1/2,x4,-1	{ 1' \| 0 0 1/2 0 }
14	-x1+1/2,-x2+1/2,x3+1/2,-x4,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 0 }
15	-x1,-x2,-x3+1/2,-x4,-1	{ -1' \| 0 0 1/2 0 }
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	Multiplicity
O1	O	0.25	0.25	0.4755	4
Cl1	Cl	0.25	0.25	0.16505	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
Fe1	0	0	M_zcos1	0.0	0.0	4.01	M_xsin1	M_ysin1	0	-4.01(5)	0.0	0.0

Atom	x	y	z
1	0.75000	0.25000	0.05770
2	0.25000	0.75000	0.94230
(0,0,1/2,1/2) + set click here to show and hide
3	0.75000	0.25000	0.55770
4	0.25000	0.75000	0.44230

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	M_zcos1	0.0	0.0	4.01000	M_xsin1	M_ysin1	0	-4.01000	0.0	0.0
2	0	0	M_zcos1	0.0	0.0	4.01000	-M_xsin1	-M_ysin1	0	4.01000	0.0	0.0
(0,0,1/2,1/2) + set click here to show and hide
3	0	0	-M_zcos1	0.0	0.0	-4.01000	-M_xsin1	-M_ysin1	0	4.01000	0.0	0.0
4	0	0	-M_zcos1	0.0	0.0	-4.01000	M_xsin1	M_ysin1	0	-4.01000	0.0	0.0

Atom	x	y	z
1	0.25000	0.25000	0.47550
2	0.75000	0.75000	0.52450
(0,0,1/2,1/2) + set click here to show and hide
3	0.25000	0.25000	0.97550
4	0.75000	0.75000	0.02450

Atom	x	y	z
1	0.25000	0.25000	0.16505
2	0.75000	0.75000	0.83495
(0,0,1/2,1/2) + set click here to show and hide
3	0.25000	0.25000	0.66505
4	0.75000	0.75000	0.33495

Reference: S.R. Hwang, W.-H. Li, K.C. Lee, J.W. Lynn and C.-G. Wu, Physical Review B (2000) 62 14157-14163.
DOI: 10.1103/physrevb.62.14157
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pmmn (#59)
Propagation vector: k1 (0.285714, 0.500000, 0.000000)

Transition Temperature: 80 K

Lattice parameters of the basic unit cell:
3.2992 3.7745 15.817 90 90 90
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: X2/n1'(αβ0)00s
    [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
Fe1	Fe	0.75	0.25	0.0577	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
Fe1	0	0	M_zcos1	0.0	0.0	4.01	M_xsin1	M_ysin1	0	-4.01(5)	0.0	0.0

Atom	x	y	z
1	0.75000	0.25000	0.05770
2	0.25000	0.75000	0.94230
(0,0,1/2,1/2) + set click here to show and hide
3	0.75000	0.25000	0.55770
4	0.25000	0.75000	0.44230

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	M_zcos1	0.0	0.0	4.01000	M_xsin1	M_ysin1	0	-4.01000	0.0	0.0
2	0	0	M_zcos1	0.0	0.0	4.01000	-M_xsin1	-M_ysin1	0	4.01000	0.0	0.0
(0,0,1/2,1/2) + set click here to show and hide
3	0	0	-M_zcos1	0.0	0.0	-4.01000	-M_xsin1	-M_ysin1	0	4.01000	0.0	0.0
4	0	0	-M_zcos1	0.0	0.0	-4.01000	M_xsin1	M_ysin1	0	-4.01000	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
.	.	.	.

Comments:

NPD
x component of the k-vector has been taken to be 2/7 approximately
Chirality of the cycloids of the two Fe sites are opposite, while in the figures they have same chirality. The equations have been taken to be correct. Model to be checked because of this inconsistency.
The superspace basic unit cell has been doubled along c with respect to the parent cell to avoid the 1/2 component along c of the wave vector. This is substituted by centering translations in the doubled unit cell.

Comments (symmetry):

1k incommensurate magnetic structure
k-maximal superspace symmetry
Only one 4-dim irrep for this propagation vector. No restriction from assuming a single irrep.
figures in reference are inconsistent with equations for the spin modulations in the text.
Point-group symmetry is broken to monoclinic (c unique axis). This is consistent with monoclinic structural distortion within this phase reported in Zhang et al. (PHYSICAL REVIEW B 86, 134428 (2012))
Cycloidal configuration for the spin modulations are symmetry forced. The plane of the rotation is however free on the plane ab

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

FeOCl (#1.1.40)