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	{ 2₀₀₁ \| 0 0 1/2 0 }
3	-x1+1/2,x2+1/2,-x3+1/2,x4+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 1/2 }
4	x1+1/2,-x2+1/2,-x3,-x4+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 0 1/2 }
5	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
6	x1,x2,-x3+1/2,x4,+1	{ m₀₀₁ \| 0 0 1/2 0 }
7	x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 1/2 }
8	-x1+1/2,x2+1/2,x3,x4+1/2,+1	{ m₁₀₀ \| 1/2 1/2 0 1/2 }
9	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
10	-x1,-x2,x3+1/2,-x4+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 1/2 }
11	-x1+1/2,x2+1/2,-x3+1/2,x4,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 0 }
12	x1+1/2,-x2+1/2,-x3,-x4,-1	{ 2'₁₀₀ \| 1/2 1/2 0 0 }
13	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
14	x1,x2,-x3+1/2,x4+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 1/2 }
15	x1+1/2,-x2+1/2,x3+1/2,-x4,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 0 }
16	-x1+1/2,x2+1/2,x3,x4,-1	{ m'₁₀₀ \| 1/2 1/2 0 0 }
17	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
18	-x1,-x2,x3+1/2,-x4+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 1/2 }
19	-x1+1/2,x2+1/2,-x3+1/2,x4,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 0 }
20	x1+1/2,-x2+1/2,-x3,-x4,-1	{ 2'₁₀₀ \| 1/2 1/2 0 0 }
21	-x1,-x2,-x3,-x4+1/2,-1	{ -1' \| 0 0 0 1/2 }
22	x1,x2,-x3+1/2,x4+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 1/2 }
23	x1+1/2,-x2+1/2,x3+1/2,-x4,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 0 }
24	-x1+1/2,x2+1/2,x3,x4,-1	{ m'₁₀₀ \| 1/2 1/2 0 0 }
25	x1,x2,x3,x4,+1	{ 1 \| 0 }
26	-x1,-x2,x3+1/2,-x4,+1	{ 2₀₀₁ \| 0 0 1/2 0 }
27	-x1+1/2,x2+1/2,-x3+1/2,x4+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 1/2 }
28	x1+1/2,-x2+1/2,-x3,-x4+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 0 1/2 }
29	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
30	x1,x2,-x3+1/2,x4,+1	{ m₀₀₁ \| 0 0 1/2 0 }
31	x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 1/2 }
32	-x1+1/2,x2+1/2,x3,x4+1/2,+1	{ m₁₀₀ \| 1/2 1/2 0 1/2 }

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
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	x,-y,z,+1	m₀₁₀
8	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	-x,y,-z,-1	2'₀₁₀
12	x,-y,-z,-1	2'₁₀₀
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	x,-y,z,-1	m'₀₁₀
16	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Lu1	Lu	0.5182(7)	0.5849(5)	0.25	4
O1	O	0.3790	-0.0431	0.25	4
O2	O	0.6958	0.3311	0.0570	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
Mn1	M_xcos1	M_ycos1	M_zcos1	0.76	1.81	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.50000	0.00000	0.00000
2	0.50000	0.00000	0.50000
3	0.00000	0.50000	0.50000
4	0.00000	0.50000	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	0.76000	1.81000	0.0	0	0	0	0.0	0.0	0.0
2	-M_xcos1	-M_ycos1	M_zcos1	-0.76000	-1.81000	0.0	0	0	0	0.0	0.0	0.0
3	M_xcos1	-M_ycos1	M_zcos1	0.76000	-1.81000	0.0	0	0	0	0.0	0.0	0.0
4	-M_xcos1	M_ycos1	M_zcos1	-0.76000	1.81000	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.51820	0.58490	0.25000
2	0.48180	0.41510	0.75000
3	0.98180	0.08490	0.25000
4	0.01820	0.91510	0.75000

Atom	x	y	z
1	0.37900	0.95690	0.25000
2	0.62100	0.04310	0.75000
3	0.12100	0.45690	0.25000
4	0.87900	0.54310	0.75000

Atom	x	y	z
1	0.69580	0.33110	0.05700
2	0.30420	0.66890	0.55700
3	0.80420	0.83110	0.44300
4	0.19580	0.16890	0.94300
5	0.30420	0.66890	0.94300
6	0.69580	0.33110	0.44300
7	0.19580	0.16890	0.55700
8	0.80420	0.83110	0.05700

Reference: S. Mukherjee, A. Donni, T. Nakajima, S. Mitsuda, M. Tachibana, H. Kitazawa, V. Pomjakushin, L. Keller, C. Niedermayer, A. Scaramucci and M. Kenzelmann, Physical Review B (2017) 95 104412.
DOI: 10.1103/physrevb.95.104412
Atomic positions from: ICSD #160376

Parent space group (paramagnetic phase): Pbnm (#62)
Propagation vector: k1 (0.000000, 0.47000, 0.000000)

Transition Temperature: 39 K
Experiment Temperature: 38 K

Lattice parameters of the basic unit cell:
5.19860 5.7885 7.2970 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Pbnm1'(0b0)s00s
    [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
Mn1	Mn	0.5	0	0	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
Mn1	M_xcos1	M_ycos1	M_zcos1	0.76	1.81	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.50000	0.00000	0.00000
2	0.50000	0.00000	0.50000
3	0.00000	0.50000	0.50000
4	0.00000	0.50000	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	0.76000	1.81000	0.0	0	0	0	0.0	0.0	0.0
2	-M_xcos1	-M_ycos1	M_zcos1	-0.76000	-1.81000	0.0	0	0	0	0.0	0.0	0.0
3	M_xcos1	-M_ycos1	M_zcos1	0.76000	-1.81000	0.0	0	0	0	0.0	0.0	0.0
4	-M_xcos1	M_ycos1	M_zcos1	-0.76000	1.81000	0.0	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	direction	action	number of modes
mSM3	1	2	general	primary	3

Comments:

NPD
Positional structure from a room temperature determination in icsd
Non-standard parent setting Pbnm

Comments (symmetry):

1k incommensurate magnetic structure
1-dim small irrep as primary
irrep label according to standard setting Pnma for parent space group
Arbitrary phase of the modulation is different as the one chosen in the original reference. This phase is fixed hier by the setting used for the MSSG.

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

LuMnO₃ (#1.1.69)

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

LuMnO3 (#1.1.69)

LuMnO₃ (#1.1.69)