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	{ 2₀₀₁ \| 0 }
3	-x1,x2,-x3+1/2,-x4+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 1/2 }
4	x1,-x2,-x3+1/2,-x4+1/2,+1	{ 2₁₀₀ \| 0 0 1/2 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	{ 2₀₀₁ \| 1/2 1/2 1/2 0 }
7	-x1+1/2,x2+1/2,-x3,-x4+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 0 1/2 }
8	x1+1/2,-x2+1/2,-x3,-x4+1/2,+1	{ 2₁₀₀ \| 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,-1	{ 2'₀₀₁ \| 0 0 0 1/2 }
11	-x1,x2,-x3+1/2,-x4,-1	{ 2'₀₁₀ \| 0 0 1/2 0 }
12	x1,-x2,-x3+1/2,-x4,-1	{ 2'₁₀₀ \| 0 0 1/2 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,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 1/2 }
15	-x1+1/2,x2+1/2,-x3,-x4,-1	{ 2'₀₁₀ \| 1/2 1/2 0 0 }
16	x1+1/2,-x2+1/2,-x3,-x4,-1	{ 2'₁₀₀ \| 1/2 1/2 0 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,-z,+1	2₀₁₀
4	x,-y,-z,+1	2₁₀₀
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	2'₀₁₀
8	x,-y,-z,-1	2'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Ni1	Ni	0.1082	0.1552	0	8
Ni2_1	Ni	0.5	0	0.25	2
Ni2_2	Ni	0.5	0	0.75	2
Si1	Si	0.3492	0.161	0	8
Si2_1	Si	0	0.256	0.25	4
Si2_2	Si	0	0.744	0.75	4
Si3_1	Si	0	0	0.25	2
Si3_2	Si	0	0	0.75	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
Dy1	M_xcos1	M_ycos1	M_zcos1	3.91	0.0	6.52	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.28150	0.38050	0.00000
2	0.71850	0.61950	0.00000
3	0.71850	0.38050	0.50000
4	0.28150	0.61950	0.50000
(1/2,1/2,1/2,0) + set click here to show and hide
5	0.78150	0.88050	0.50000
6	0.21850	0.11950	0.50000
7	0.21850	0.88050	0.00000
8	0.78150	0.11950	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	3.91000	0.0	6.52000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
2	-M_xcos1	-M_ycos1	M_zcos1	-3.91000	0.0	6.52000	-M_xsin1	-M_ysin1	M_zsin1	0.0	0.0	0.0
3	M_xcos1	-M_ycos1	M_zcos1	3.91000	0.0	6.52000	-M_xsin1	M_ysin1	-M_zsin1	0.0	0.0	0.0
4	-M_xcos1	M_ycos1	M_zcos1	-3.91000	0.0	6.52000	M_xsin1	-M_ysin1	-M_zsin1	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
5	M_xcos1	M_ycos1	M_zcos1	3.91000	0.0	6.52000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
6	-M_xcos1	-M_ycos1	M_zcos1	-3.91000	0.0	6.52000	-M_xsin1	-M_ysin1	M_zsin1	0.0	0.0	0.0
7	M_xcos1	-M_ycos1	M_zcos1	3.91000	0.0	6.52000	-M_xsin1	M_ysin1	-M_zsin1	0.0	0.0	0.0
8	-M_xcos1	M_ycos1	M_zcos1	-3.91000	0.0	6.52000	M_xsin1	-M_ysin1	-M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.10820	0.15520	0.00000
2	0.89180	0.84480	0.00000
3	0.89180	0.15520	0.50000
4	0.10820	0.84480	0.50000
(1/2,1/2,1/2,0) + set click here to show and hide
5	0.60820	0.65520	0.50000
6	0.39180	0.34480	0.50000
7	0.39180	0.65520	0.00000
8	0.60820	0.34480	0.00000

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

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

Atom	x	y	z
1	0.34920	0.16100	0.00000
2	0.65080	0.83900	0.00000
3	0.65080	0.16100	0.50000
4	0.34920	0.83900	0.50000
(1/2,1/2,1/2,0) + set click here to show and hide
5	0.84920	0.66100	0.50000
6	0.15080	0.33900	0.50000
7	0.15080	0.66100	0.00000
8	0.84920	0.33900	0.00000

Atom	x	y	z
1	0.00000	0.25600	0.25000
2	0.00000	0.74400	0.25000
(1/2,1/2,1/2,0) + set click here to show and hide
3	0.50000	0.75600	0.75000
4	0.50000	0.24400	0.75000

Atom	x	y	z
1	0.00000	0.74400	0.75000
2	0.00000	0.25600	0.75000
(1/2,1/2,1/2,0) + set click here to show and hide
3	0.50000	0.24400	0.25000
4	0.50000	0.75600	0.25000

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

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

Reference: A. Szytula, M. Kolenda, E. Ressouche and W. Sikora, Journal of Physics: Condensed Matter (1997) 9 6651-6663.
DOI: 10.1088/0953-8984/9/31/017
Atomic positions from: ICSD #84170

Parent space group (paramagnetic phase): Ibam (#72)
Propagation vector: k1 (0.000000, 0.000000, 0.330(1))

Transition Temperature: 4 K
Experiment Temperature: 2 K

Lattice parameters of the basic unit cell:
9.527 11.058 5.615 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: I2221'(00g)000s
    [View symmetry operations]

Magnetic Point Group: 2221' (6.2.18)
    [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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     [Show all the atoms]

Average atomic positions of symmetry independent atoms

Label	Atom type	x	y	z	Multiplicity
Dy1	Dy	0.2815	0.3805	0	8

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
Dy1	M_xcos1	M_ycos1	M_zcos1	3.91	0.0	6.52	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0

Atom	x	y	z
1	0.28150	0.38050	0.00000
2	0.71850	0.61950	0.00000
3	0.71850	0.38050	0.50000
4	0.28150	0.61950	0.50000
(1/2,1/2,1/2,0) + set click here to show and hide
5	0.78150	0.88050	0.50000
6	0.21850	0.11950	0.50000
7	0.21850	0.88050	0.00000
8	0.78150	0.11950	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	3.91000	0.0	6.52000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
2	-M_xcos1	-M_ycos1	M_zcos1	-3.91000	0.0	6.52000	-M_xsin1	-M_ysin1	M_zsin1	0.0	0.0	0.0
3	M_xcos1	-M_ycos1	M_zcos1	3.91000	0.0	6.52000	-M_xsin1	M_ysin1	-M_zsin1	0.0	0.0	0.0
4	-M_xcos1	M_ycos1	M_zcos1	-3.91000	0.0	6.52000	M_xsin1	-M_ysin1	-M_zsin1	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
5	M_xcos1	M_ycos1	M_zcos1	3.91000	0.0	6.52000	M_xsin1	M_ysin1	M_zsin1	0.0	0.0	0.0
6	-M_xcos1	-M_ycos1	M_zcos1	-3.91000	0.0	6.52000	-M_xsin1	-M_ysin1	M_zsin1	0.0	0.0	0.0
7	M_xcos1	-M_ycos1	M_zcos1	3.91000	0.0	6.52000	-M_xsin1	M_ysin1	-M_zsin1	0.0	0.0	0.0
8	-M_xcos1	M_ycos1	M_zcos1	-3.91000	0.0	6.52000	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
mLD1	1	2	general	primary	3
mLD2	1	2	general	primary	3

Comments:

NPD
Another incommensurate magnetic phase between 9.5K and 4K is reported
Position structure from a determination at 15K
Figure of the structure in original reference is inconsistent with the reported propagation vector. The propagation vector has been assumed correct.
Dy moment amplitude: 7.6(1)

Comments (symmetry):

1k incommensurate magnetic structure
Two irreps are involved as primary. Their corresponding modulations are superposed in quadrature (pi/2 phase shifted). Not clear if all possible alternative simpler models with a single irrep, including cycloidal modulations, were checked.
The origin along the internal coordinate x4 is shifted 1/4 with respect to the standard origin for the MSSG to make the initial phase of the modulation coincide with that used in the original reference.

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

Dy₂Ni₃Si₅ (#1.1.74)

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

Dy2Ni3Si5 (#1.1.74)

Dy₂Ni₃Si₅ (#1.1.74)