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+1/2,-x4+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 1/2 }
3	-x1,-x2,-x3,-x4+1/2,+1	{ -1 \| 0 0 0 1/2 }
4	x1,-x2,x3+1/2,x4,+1	{ m₀₁₀ \| 0 0 1/2 0 }
(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+1/2,-x4+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 1/2 }
7	-x1+1/2,-x2+1/2,-x3,-x4+1/2,+1	{ -1 \| 1/2 1/2 0 1/2 }
8	x1+1/2,-x2+1/2,x3+1/2,x4,+1	{ m₀₁₀ \| 1/2 1/2 1/2 0 }
(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+1/2,-x4,-1	{ 2'₀₁₀ \| 0 0 1/2 0 }
11	-x1,-x2,-x3,-x4,-1	{ -1' \| 0 }
12	x1,-x2,x3+1/2,x4+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 1/2 }
(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+1/2,-x4,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 0 }
15	-x1+1/2,-x2+1/2,-x3,-x4,-1	{ -1' \| 1/2 1/2 0 0 }
16	x1+1/2,-x2+1/2,x3+1/2,x4+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 1/2 }

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	y	z	Multiplicity
Ni1	Ni	0.7720(8)	0.25	4
Al1	Al	0.5	0	4
Al2	Al	0.929(3)	0.25	4
Al3	Al	0.311(2)	0.061(4)	8

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	0	M_zcos1	6.7	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.11800	0.25000
2	0.00000	0.88200	0.75000
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.61800	0.25000
4	0.50000	0.38200	0.75000

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	6.70000	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0
2	-M_xcos1	0	-M_zcos1	-6.70000	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
3	M_xcos1	0	M_zcos1	6.70000	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0
4	-M_xcos1	0	-M_zcos1	-6.70000	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.77200	0.25000
2	0.00000	0.22800	0.75000
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.27200	0.25000
4	0.50000	0.72800	0.75000

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

Atom	x	y	z
1	0.00000	0.92900	0.25000
2	0.00000	0.07100	0.75000
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.42900	0.25000
4	0.50000	0.57100	0.75000

Atom	x	y	z
1	0.00000	0.31100	0.06100
2	0.00000	0.31100	0.43900
3	0.00000	0.68900	0.93900
4	0.00000	0.68900	0.56100
(1/2,1/2,0,0) + set click here to show and hide
5	0.50000	0.81100	0.06100
6	0.50000	0.81100	0.43900
7	0.50000	0.18900	0.93900
8	0.50000	0.18900	0.56100

Reference: R. White, W. Hutchison and M. Avdeev, Journal of Magnetism and Magnetic Materials (2019) 469 30-34.
DOI: 10.1016/j.jmmm.2018.08.011
Atomic positions from: same reference

Parent space group (paramagnetic phase): Cmcm (#63)
Propagation vector: k1 (1.1745(6), 0.000000, 0.0313(6))

Transition Temperature: 20.2(1) K
Experiment Temperature: 16.1 K

Lattice parameters of the basic unit cell:
4.0392(4) 15.3120(10) 6.5865(4) 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: C2/c1'(a0g)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
Dy1	Dy	0	0.1180(4)	0.25	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
Dy1	M_xcos1	0	M_zcos1	6.7	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.11800	0.25000
2	0.00000	0.88200	0.75000
(1/2,1/2,0,0) + set click here to show and hide
3	0.50000	0.61800	0.25000
4	0.50000	0.38200	0.75000

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	6.70000	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0
2	-M_xcos1	0	-M_zcos1	-6.70000	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0
(1/2,1/2,0,0) + set click here to show and hide
3	M_xcos1	0	M_zcos1	6.70000	0.0	0.0	0	M_ysin1	0	0.0	0.0	0.0
4	-M_xcos1	0	-M_zcos1	-6.70000	0.0	0.0	0	M_ysin1	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	direction	action	number of modes
mM1	1	2	general	primary	3

Comments:

NPD
Below 14.6(1)K a commensurate magnetic structure with k=(1,0,0) (or equivalently (0,1,0)) is reported.

Comments (symmetry):

1k incommensurate magnetic structure
k-maximal magnetic symmetry
2-dim irrep as primary
Non-standard choice of origin along x4. Inversion on x4=1/4

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

DyNiAl₄ (#1.1.96)

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

DyNiAl4 (#1.1.96)

DyNiAl₄ (#1.1.96)