MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	y,-x,z,+1	{ 4^-₀₀₁ \| 0 }
3	-y,x,z,+1	{ 4⁺₀₀₁ \| 0 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-y,x,-z,+1	{ -4^-₀₀₁ \| 0 }
7	y,-x,-z,+1	{ -4⁺₀₀₁ \| 0 }
8	x,y,-z,+1	{ m₀₀₁ \| 0 }
9	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
10	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
11	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
12	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
13	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
14	y,x,z,-1	{ m'_1-10 \| 0 }
15	-x,y,z,-1	{ m'₁₀₀ \| 0 }
16	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(0,1/2,1/2) + set click here to show and hide
17	x,y+1/2,z+1/2,+1	{ 1 \| 0 1/2 1/2 }
18	y,-x+1/2,z+1/2,+1	{ 4^-₀₀₁ \| 0 1/2 1/2 }
19	-y,x+1/2,z+1/2,+1	{ 4⁺₀₀₁ \| 0 1/2 1/2 }
20	-x,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 0 1/2 1/2 }
21	-x,-y+1/2,-z+1/2,+1	{ -1 \| 0 1/2 1/2 }
22	-y,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 0 1/2 1/2 }
23	y,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 0 1/2 1/2 }
24	x,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 0 1/2 1/2 }
25	y,x+1/2,-z+1/2,-1	{ 2'₁₁₀ \| 0 1/2 1/2 }
26	-y,-x+1/2,-z+1/2,-1	{ 2'_1-10 \| 0 1/2 1/2 }
27	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
28	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
29	-y,-x+1/2,z+1/2,-1	{ m'₁₁₀ \| 0 1/2 1/2 }
30	y,x+1/2,z+1/2,-1	{ m'_1-10 \| 0 1/2 1/2 }
31	-x,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 0 1/2 1/2 }
32	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }
(1/2,0,1/2) + set click here to show and hide
33	x+1/2,y,z+1/2,+1	{ 1 \| 1/2 0 1/2 }
34	y+1/2,-x,z+1/2,+1	{ 4^-₀₀₁ \| 1/2 0 1/2 }
35	-y+1/2,x,z+1/2,+1	{ 4⁺₀₀₁ \| 1/2 0 1/2 }
36	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
37	-x+1/2,-y,-z+1/2,+1	{ -1 \| 1/2 0 1/2 }
38	-y+1/2,x,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 0 1/2 }
39	y+1/2,-x,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 0 1/2 }
40	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
41	y+1/2,x,-z+1/2,-1	{ 2'₁₁₀ \| 1/2 0 1/2 }
42	-y+1/2,-x,-z+1/2,-1	{ 2'_1-10 \| 1/2 0 1/2 }
43	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
44	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
45	-y+1/2,-x,z+1/2,-1	{ m'₁₁₀ \| 1/2 0 1/2 }
46	y+1/2,x,z+1/2,-1	{ m'_1-10 \| 1/2 0 1/2 }
47	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }
48	x+1/2,-y,z+1/2,-1	{ m'₀₁₀ \| 1/2 0 1/2 }
(1/2,1/2,0) + set click here to show and hide
49	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
50	y+1/2,-x+1/2,z,+1	{ 4^-₀₀₁ \| 1/2 1/2 0 }
51	-y+1/2,x+1/2,z,+1	{ 4⁺₀₀₁ \| 1/2 1/2 0 }
52	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
53	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
54	-y+1/2,x+1/2,-z,+1	{ -4^-₀₀₁ \| 1/2 1/2 0 }
55	y+1/2,-x+1/2,-z,+1	{ -4⁺₀₀₁ \| 1/2 1/2 0 }
56	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
57	y+1/2,x+1/2,-z,-1	{ 2'₁₁₀ \| 1/2 1/2 0 }
58	-y+1/2,-x+1/2,-z,-1	{ 2'_1-10 \| 1/2 1/2 0 }
59	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
60	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
61	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 0 }
62	y+1/2,x+1/2,z,-1	{ m'_1-10 \| 1/2 1/2 0 }
63	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
64	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

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Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	y,-x,z,+1	4^-₀₀₁
3	-y,x,z,+1	4⁺₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-y,x,-z,+1	-4^-₀₀₁
7	y,-x,-z,+1	-4⁺₀₀₁
8	x,y,-z,+1	m₀₀₁
9	y,x,-z,-1	2'₁₁₀
10	-y,-x,-z,-1	2'_1-10
11	x,-y,-z,-1	2'₁₀₀
12	-x,y,-z,-1	2'₀₁₀
13	-y,-x,z,-1	m'₁₁₀
14	y,x,z,-1	m'_1-10
15	-x,y,z,-1	m'₁₀₀
16	x,-y,z,-1	m'₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	0.780	4	0,0,m_z	0.0	0.0	3.06(3)	3.06
Mo1	Mo	0.50000	0.50000	0.50000	0.780	4	0,0,m_z	0.0	0.0	-1.47	1.47

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pb1	Pb	0.22981(15)	0.22981(15)	0.22981(15)	0.25	32
Mo2	Mo	0.00000	0.00000	0.00000	0.220	4
Fe2	Fe	0.50000	0.50000	0.50000	0.220	4
O1_1	O	0.7458(2)	0.00000	0.00000	1.	16
O1_2	O	0.00000	0.00000	0.7458	1.	8

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	3.06000
(0,1/2,1/2) + set click here to show and hide
2	0.00000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	3.06000
(1/2,0,1/2) + set click here to show and hide
3	0.50000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	3.06000
(1/2,1/2,0) + set click here to show and hide
4	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	3.06000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mo1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	-1.47000
(0,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-1.47000
(1/2,0,1/2) + set click here to show and hide
3	0.00000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	-1.47000
(1/2,1/2,0) + set click here to show and hide
4	0.00000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	-1.47000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Pb1:

Atom	x	y	z
1	0.22981	0.22981	0.22981
2	0.22981	0.77019	0.22981
3	0.77019	0.22981	0.22981
4	0.77019	0.77019	0.22981
5	0.77019	0.77019	0.77019
6	0.77019	0.22981	0.77019
7	0.22981	0.77019	0.77019
8	0.22981	0.22981	0.77019
(0,1/2,1/2) + set click here to show and hide
9	0.22981	0.72981	0.72981
10	0.22981	0.27019	0.72981
11	0.77019	0.72981	0.72981
12	0.77019	0.27019	0.72981
13	0.77019	0.27019	0.27019
14	0.77019	0.72981	0.27019
15	0.22981	0.27019	0.27019
16	0.22981	0.72981	0.27019
(1/2,0,1/2) + set click here to show and hide
17	0.72981	0.22981	0.72981
18	0.72981	0.77019	0.72981
19	0.27019	0.22981	0.72981
20	0.27019	0.77019	0.72981
21	0.27019	0.77019	0.27019
22	0.27019	0.22981	0.27019
23	0.72981	0.77019	0.27019
24	0.72981	0.22981	0.27019
(1/2,1/2,0) + set click here to show and hide
25	0.72981	0.72981	0.22981
26	0.72981	0.27019	0.22981
27	0.27019	0.72981	0.22981
28	0.27019	0.27019	0.22981
29	0.27019	0.27019	0.77019
30	0.27019	0.72981	0.77019
31	0.72981	0.27019	0.77019
32	0.72981	0.72981	0.77019

Set of atoms in the unit cell related by symmetry with the atom Mo2:

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

Set of atoms in the unit cell related by symmetry with the atom Fe2:

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

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.74580	0.00000	0.00000
2	0.00000	0.25420	0.00000
3	0.00000	0.74580	0.00000
4	0.25420	0.00000	0.00000
(0,1/2,1/2) + set click here to show and hide
5	0.74580	0.50000	0.50000
6	0.00000	0.75420	0.50000
7	0.00000	0.24580	0.50000
8	0.25420	0.50000	0.50000
(1/2,0,1/2) + set click here to show and hide
9	0.24580	0.00000	0.50000
10	0.50000	0.25420	0.50000
11	0.50000	0.74580	0.50000
12	0.75420	0.00000	0.50000
(1/2,1/2,0) + set click here to show and hide
13	0.24580	0.50000	0.00000
14	0.50000	0.75420	0.00000
15	0.50000	0.24580	0.00000
16	0.75420	0.50000	0.00000

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.00000	0.00000	0.74580
2	0.00000	0.00000	0.25420
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.50000	0.24580
4	0.00000	0.50000	0.75420
(1/2,0,1/2) + set click here to show and hide
5	0.50000	0.00000	0.24580
6	0.50000	0.00000	0.75420
(1/2,1/2,0) + set click here to show and hide
7	0.50000	0.50000	0.74580
8	0.50000	0.50000	0.25420

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	0.780	4	0,0,m_z	0.0	0.0	3.06(3)	3.06
Mo1	Mo	0.50000	0.50000	0.50000	0.780	4	0,0,m_z	0.0	0.0	-1.47	1.47

[Show all magnetic atoms in unit cell and their moment relations]

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM4+	3	3	special	primary	2

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

Pb₂FeMoO₆ (#0.953)

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

Pb2FeMoO6 (#0.953)

Pb₂FeMoO₆ (#0.953)