MAGNDATA - Collection of Magnetic Structures

Magnetic structure with only magnetic atoms

Reference: J.W. Lynn, S. Skanthakumar, Q. Huang, S.K. Sinha, Z. Hossain, L.C. Gupta, R. Nagarajan and C. Godart, Physical Review B (1997) 55 6584-6598.
DOI: 10.1103/physrevb.55.6584
Atomic positions from: ICSD #56652

Parent space group (paramagnetic phase): (#139)
Propagation vector: k1 (0.093000, 0.093000, 0.000000)

Transition Temperature: 1.53 K
Experiment Temperature: 0.5 K

Wave vectors table:

label	Wave vector	k1 coefficient
1	(0.093, 0.093, 0)	1
2	(0.186, 0.186, 0)	2
3	(0.279, 0.279, 0)	3

N	(x,y,z)	Seitz notation
1	x1,x2,x3,x4,+1	{ 1 \| 0 }
2	-x1,-x2,x3,-x4,+1	{ 2₀₀₁ \| 0 }
3	x2,x1,-x3,x4+1/2,+1	{ 2₁₁₀ \| 0 0 0 1/2 }
4	-x2,-x1,-x3,-x4+1/2,+1	{ 2_1-10 \| 0 0 0 1/2 }
5	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
6	x1,x2,-x3,x4,+1	{ m₀₀₁ \| 0 }
7	-x2,-x1,x3,-x4+1/2,+1	{ m₁₁₀ \| 0 0 0 1/2 }
8	x2,x1,x3,x4+1/2,+1	{ m_1-10 \| 0 0 0 1/2 }
(1/2,1/2,1/2,0) + set click here to show and hide
9	x1+1/2,x2+1/2,x3+1/2,x4,+1	{ 1 \| 1/2 1/2 1/2 0 }
10	-x1+1/2,-x2+1/2,x3+1/2,-x4,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 0 }
11	x2+1/2,x1+1/2,-x3+1/2,x4+1/2,+1	{ 2₁₁₀ \| 1/2 1/2 1/2 1/2 }
12	-x2+1/2,-x1+1/2,-x3+1/2,-x4+1/2,+1	{ 2_1-10 \| 1/2 1/2 1/2 1/2 }
13	-x1+1/2,-x2+1/2,-x3+1/2,-x4,+1	{ -1 \| 1/2 1/2 1/2 0 }
14	x1+1/2,x2+1/2,-x3+1/2,x4,+1	{ m₀₀₁ \| 1/2 1/2 1/2 0 }
15	-x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,+1	{ m₁₁₀ \| 1/2 1/2 1/2 1/2 }
16	x2+1/2,x1+1/2,x3+1/2,x4+1/2,+1	{ m_1-10 \| 1/2 1/2 1/2 1/2 }
(0,0,0,1/2)' + set click here to show and hide
17	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
18	-x1,-x2,x3,-x4+1/2,-1	{ 2'₀₀₁ \| 0 0 0 1/2 }
19	x2,x1,-x3,x4,-1	{ 2'₁₁₀ \| 0 }
20	-x2,-x1,-x3,-x4,-1	{ 2'_1-10 \| 0 }
21	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
22	x1,x2,-x3,x4+1/2,-1	{ m'₀₀₁ \| 0 0 0 1/2 }
23	-x2,-x1,x3,-x4,-1	{ m'₁₁₀ \| 0 }
24	x2,x1,x3,x4,-1	{ m'_1-10 \| 0 }
(1/2,1/2,1/2,1/2)' + set click here to show and hide
25	x1+1/2,x2+1/2,x3+1/2,x4+1/2,-1	{ 1' \| 1/2 1/2 1/2 1/2 }
26	-x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 1/2 }
27	x2+1/2,x1+1/2,-x3+1/2,x4,-1	{ 2'₁₁₀ \| 1/2 1/2 1/2 0 }
28	-x2+1/2,-x1+1/2,-x3+1/2,-x4,-1	{ 2'_1-10 \| 1/2 1/2 1/2 0 }
29	-x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,-1	{ -1' \| 1/2 1/2 1/2 1/2 }
30	x1+1/2,x2+1/2,-x3+1/2,x4+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 1/2 }
31	-x2+1/2,-x1+1/2,x3+1/2,-x4,-1	{ m'₁₁₀ \| 1/2 1/2 1/2 0 }
32	x2+1/2,x1+1/2,x3+1/2,x4,-1	{ m'_1-10 \| 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	y,x,-z,+1	2₁₁₀
4	-y,-x,-z,+1	2_1-10
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	-y,-x,z,+1	m₁₁₀
8	y,x,z,+1	m_1-10
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	y,x,-z,-1	2'₁₁₀
12	-y,-x,-z,-1	2'_1-10
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	-y,-x,z,-1	m'₁₁₀
16	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Ni1	Ni	0.5	0	0.25	4
B1	B	0	0	0.3598	4
C1	C	0.5	0.5	0	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
Tm1	0	0	M_zcos1	0.0	0.0	4.81(18)	0	0	0	0.0	0.0	0.0

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
Tm1	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

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
Tm1	0	0	M_zcos3	0.0	0.0	-0.93(19)	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	0	0	M_zcos1	0.0	0.0	4.81000	0	0	0	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
2	0	0	M_zcos1	0.0	0.0	4.81000	0	0	0	0.0	0.0	0.0

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	0	0.0	0.0	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	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

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_zcos3	0.0	0.0	-0.93000	0	0	0	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
2	0	0	M_zcos3	0.0	0.0	-0.93000	0	0	0	0.0	0.0	0.0

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

Atom	x	y	z
1	0.00000	0.00000	0.35980
2	0.00000	0.00000	0.64020
(1/2,1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.85980
4	0.50000	0.50000	0.14020

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

Lattice parameters of the basic unit cell:
3.48660 3.48660 10.5860 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Fmmm1'(a00)0s0s
    [View symmetry operations]

Magnetic Point Group: mmm1' (8.2.25)
    [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
Tm1	Tm	0	0	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
Tm1	0	0	M_zcos1	0.0	0.0	4.81(18)	0	0	0	0.0	0.0	0.0

Wave vector 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
Tm1	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Wave vector 3

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
Tm1	0	0	M_zcos3	0.0	0.0	-0.93(19)	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	0	0	M_zcos1	0.0	0.0	4.81000	0	0	0	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
2	0	0	M_zcos1	0.0	0.0	4.81000	0	0	0	0.0	0.0	0.0

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	0	0.0	0.0	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	0	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

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_zcos3	0.0	0.0	-0.93000	0	0	0	0.0	0.0	0.0
(1/2,1/2,1/2,0) + set click here to show and hide
2	0	0	M_zcos3	0.0	0.0	-0.93000	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	is present?
mDT2(k1)	1	4	primary	1	.
mDT2(3k1)	1	4	secondary	1	yes

Comments:

NPD
Positional structure taken from a room temperature model

Comments (symmetry):

1k magnetic incommensurate structure
k-maximal magnetic symmetry
A single 1-dim small irrep active as primary irrep
A third harmonic that squares up the modulation is also present. It corresponds to the same irrep, which is allowed as secondary irrep for all odd harmonics.
The MSSG label here corresponds to taking for the Fmmm setting the unit cell (a+b,-a+b,c) with respect to the parent, but we maintain the parent setting of the average structure for the MSSG and the structure description.

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

TmNi₂B₂C (#1.1.60)

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

TmNi2B2C (#1.1.60)

TmNi₂B₂C (#1.1.60)