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,-x2,-x3,-x4,+1	{ 2₁₀₀ \| 0 }
(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,-x2,-x3,-x4+1/2,-1	{ 2'₁₀₀ \| 0 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,-y,-z,+1	2₁₀₀
1' + set click here to show and hide
3	x,y,z,-1	1'
4	x-y,-y,-z,-1	2'₁₀₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Mn1_1	Mn	0.6380(9)	0	0	1	1
Mn1_2	Mn	0	0.6380(9)	0	1	2

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sb1_1	Sb	0	0	0	1	1
Sb2_1	Sb	0.333333	0.666667	0.507(2)	1	2
Sb3_1	Sb	0.3074(7)	0	0.5	1	1
Sb3_2	Sb	0	0.3074(7)	0.5	1	2
O1_1	O	0.1013(7)	0.8905(5)	0.7644(7)	1	2
O1_2	O	-0.8905(5)	-0.7892(9)	0.7644(7)	2	2
O2_1	O	0.4724(9)	0.5898(5)	0.7300(10)	1	2
O2_2	O	-0.5898(5)	-0.1174(10)	0.7300(10)	2	2
O3_1	O	0.2235(7)	0.7736(8)	0.2842(8)	1	2
O3_2	O	-0.7736(8)	-0.5501(11)	0.2842(8)	2	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
Mn1_1	M_xcos1	0	0	4.12(3)	0.0	0.0	M_xsin1	2M_xsin1	M_zsin1	0.0	0.0	4.12(3)
Mn1_2	M_xcos1	M_ycos1	M_zcos1	-2.06	0.0	3.56802	M_xsin1	M_ysin1	M_zsin1	-3.56802	0.0	-2.06

Atom	x	y	z
1	0.63800	0.00000	0.00000

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	0	4.12000	0.0	0.0	M_xsin1	2M_xsin1	M_zsin1	0.0	0.0	4.12000

Atom	x	y	z
1	0.00000	0.63800	0.00000
2	0.36200	0.36200	0.00000

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	-2.06000	0.0	3.56802	M_xsin1	M_ysin1	M_zsin1	-3.56802	0.0	-2.06000
2	M_xcos1-M_ycos1	-M_ycos1	-M_zcos1	-2.06000	0.0	-3.56802	-M_xsin1+M_ysin1	M_ysin1	M_zsin1	3.56802	0.0	-2.06000

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.50700
2	0.66667	0.33333	0.49300

Atom	x	y	z
1	0.30740	0.00000	0.50000

Atom	x	y	z
1	0.00000	0.30740	0.50000
2	0.69260	0.69260	0.50000

Atom	x	y	z
1	0.10130	0.89050	0.76440
2	0.21080	0.10950	0.23560

Atom	x	y	z
1	0.10950	0.21080	0.76440
2	0.89870	0.78920	0.23560

Atom	x	y	z
1	0.47240	0.58980	0.73000
2	0.88260	0.41020	0.27000

Atom	x	y	z
1	0.41020	0.88260	0.73000
2	0.52760	0.11740	0.27000

Atom	x	y	z
1	0.22350	0.77360	0.28420
2	0.44990	0.22640	0.71580

Atom	x	y	z
1	0.22640	0.44990	0.28420
2	0.77650	0.55010	0.71580

Reference: R.D. Johnson, K. Cao, L.C. Chapon, F. Fabrizi, N. Perks, P. Manuel, J.J. Yang, Y.S. Oh, S.-W. Cheong and P.G. Radaelli, Physical Review Letters (2013) 111 017202.
DOI: 10.1103/physrevlett.111.017202
Atomic positions from: ICSD #202953

Parent space group (paramagnetic phase): P321 (#150)
Propagation vector: k1 (0.000000, 0.000000, 0.182000)

Transition Temperature: 12.5 K
Experiment Temperature: 6 K

Lattice parameters of the basic unit cell:
8.8020(10) 8.8020(10) 4.7210(4) 90 90 120
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: C21'(00γ)0s
    [View symmetry operations]

Magnetic Point Group: 21' (3.2.7)
    [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
Mn1_1	Mn	0.6380(9)	0	0	1
Mn1_2	Mn	0	0.6380(9)	0	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
Mn1_1	M_xcos1	0	0	4.12(3)	0.0	0.0	M_xsin1	2M_xsin1	M_zsin1	0.0	0.0	4.12(3)
Mn1_2	M_xcos1	M_ycos1	M_zcos1	-2.06	0.0	3.56802	M_xsin1	M_ysin1	M_zsin1	-3.56802	0.0	-2.06

Atom	x	y	z
1	0.63800	0.00000	0.00000

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	0	4.12000	0.0	0.0	M_xsin1	2M_xsin1	M_zsin1	0.0	0.0	4.12000

Atom	x	y	z
1	0.00000	0.63800	0.00000
2	0.36200	0.36200	0.00000

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	-2.06000	0.0	3.56802	M_xsin1	M_ysin1	M_zsin1	-3.56802	0.0	-2.06000
2	M_xcos1-M_ycos1	-M_ycos1	-M_zcos1	-2.06000	0.0	-3.56802	-M_xsin1+M_ysin1	M_ysin1	M_zsin1	3.56802	0.0	-2.06000

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Comments:

NPD
Plane of rotation of the cycloids could not be determined. Here the plane has been chosen to maximize the symmetry, keeping one of the binary point-group symmetry operations of the parent symmetry.
Positional structure from a measurement at 14K (icsd 202953)

Comments (symmetry):

Two irrep modes involved. The cycloidal modulation is forced by symmetry for Mn1_1.
Symmetry (or irrep modes involved) allow the tilting of the plane of the rotation of the Mn1_1 spins. The normal of the plane is only symmetry forced to be perpendicular to the <1,0,0> of the preserved binary axis.
The form of the spin modulations of Mn1_2 can be more general within the resulting superspace symmetry.

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

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