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

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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	0.19460	0.89	8	m_x,-m_x,0	2.87	-2.87	0.0	4.06
Fe2	Fe	0.00000	0.00000	0.39600	0.61	8	m_x,-m_x,0	-2.73	2.73	0.0	3.86

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pb1	Pb	0.25000	0.25000	0.09410	1.	8
Pb2	Pb	0.25000	0.25000	0.30290	1.	8
Pb3	Pb	0.25000	0.25000	0.50000	1.	4
Ti1	Ti	0.00000	0.00000	0.19460	0.11	8
Ti2	Ti	0.00000	0.00000	0.39600	0.39	8
Cl1	Cl	0.00000	0.00000	0.00000	1.	4
O1	O	0.00000	0.25000	0.16600	1.	16
O2	O	0.03200	0.25000	0.39190	0.5	32
O3	O	0.00000	0.00000	0.28810	1.	8
O4	O	0.00000	0.00000	0.50000	1.	4

[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	0.19460	m_x,-m_x,0	2.87000	-2.87000	0.00000
2	0.50000	0.00000	0.80540	m_x,-m_x,0	2.87000	-2.87000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.19460	m_x,-m_x,0	2.87000	-2.87000	0.00000
4	0.00000	0.50000	0.80540	m_x,-m_x,0	2.87000	-2.87000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.19460	-m_x,m_x,0	-2.87000	2.87000	0.00000
6	0.50000	0.50000	0.80540	-m_x,m_x,0	-2.87000	2.87000	0.00000
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.19460	-m_x,m_x,0	-2.87000	2.87000	0.00000
8	0.00000	0.00000	0.80540	-m_x,m_x,0	-2.87000	2.87000	0.00000

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.39600	m_x,-m_x,0	-2.73000	2.73000	0.00000
2	0.50000	0.00000	0.60400	m_x,-m_x,0	-2.73000	2.73000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.39600	m_x,-m_x,0	-2.73000	2.73000	0.00000
4	0.00000	0.50000	0.60400	m_x,-m_x,0	-2.73000	2.73000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.39600	-m_x,m_x,0	2.73000	-2.73000	0.00000
6	0.50000	0.50000	0.60400	-m_x,m_x,0	2.73000	-2.73000	0.00000
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.39600	-m_x,m_x,0	2.73000	-2.73000	0.00000
8	0.00000	0.00000	0.60400	-m_x,m_x,0	2.73000	-2.73000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.25000	0.25000	0.09410
2	0.25000	0.75000	0.90590
(1/2,1/2,0) + set click here to show and hide
3	0.75000	0.75000	0.09410
4	0.75000	0.25000	0.90590
(0,1/2,0)' + set click here to show and hide
5	0.25000	0.75000	0.09410
6	0.25000	0.25000	0.90590
(1/2,0,0)' + set click here to show and hide
7	0.75000	0.25000	0.09410
8	0.75000	0.75000	0.90590

Set of atoms in the unit cell related by symmetry with the atom Pb2:

Atom	x	y	z
1	0.25000	0.25000	0.30290
2	0.25000	0.75000	0.69710
(1/2,1/2,0) + set click here to show and hide
3	0.75000	0.75000	0.30290
4	0.75000	0.25000	0.69710
(0,1/2,0)' + set click here to show and hide
5	0.25000	0.75000	0.30290
6	0.25000	0.25000	0.69710
(1/2,0,0)' + set click here to show and hide
7	0.75000	0.25000	0.30290
8	0.75000	0.75000	0.69710

Set of atoms in the unit cell related by symmetry with the atom Pb3:

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

Set of atoms in the unit cell related by symmetry with the atom Ti1:

Atom	x	y	z
1	0.00000	0.00000	0.19460
2	0.50000	0.00000	0.80540
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.19460
4	0.00000	0.50000	0.80540
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.19460
6	0.50000	0.50000	0.80540
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.19460
8	0.00000	0.00000	0.80540

Set of atoms in the unit cell related by symmetry with the atom Ti2:

Atom	x	y	z
1	0.00000	0.00000	0.39600
2	0.50000	0.00000	0.60400
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.39600
4	0.00000	0.50000	0.60400
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.39600
6	0.50000	0.50000	0.60400
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.39600
8	0.00000	0.00000	0.60400

Set of atoms in the unit cell related by symmetry with the atom Cl1:

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

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.00000	0.25000	0.16600
2	0.25000	0.00000	0.83400
3	0.50000	0.75000	0.83400
4	0.75000	0.50000	0.16600
(1/2,1/2,0) + set click here to show and hide
5	0.50000	0.75000	0.16600
6	0.75000	0.50000	0.83400
7	0.00000	0.25000	0.83400
8	0.25000	0.00000	0.16600
(0,1/2,0)' + set click here to show and hide
9	0.00000	0.75000	0.16600
10	0.25000	0.50000	0.83400
11	0.50000	0.25000	0.83400
12	0.75000	0.00000	0.16600
(1/2,0,0)' + set click here to show and hide
13	0.50000	0.25000	0.16600
14	0.75000	0.00000	0.83400
15	0.00000	0.75000	0.83400
16	0.25000	0.50000	0.16600

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.03200	0.25000	0.39190
2	0.25000	0.96800	0.60810
3	0.46800	0.75000	0.39190
4	0.75000	0.53200	0.60810
5	0.46800	0.75000	0.60810
6	0.75000	0.53200	0.39190
7	0.03200	0.25000	0.60810
8	0.25000	0.96800	0.39190
(1/2,1/2,0) + set click here to show and hide
9	0.53200	0.75000	0.39190
10	0.75000	0.46800	0.60810
11	0.96800	0.25000	0.39190
12	0.25000	0.03200	0.60810
13	0.96800	0.25000	0.60810
14	0.25000	0.03200	0.39190
15	0.53200	0.75000	0.60810
16	0.75000	0.46800	0.39190
(0,1/2,0)' + set click here to show and hide
17	0.03200	0.75000	0.39190
18	0.25000	0.46800	0.60810
19	0.46800	0.25000	0.39190
20	0.75000	0.03200	0.60810
21	0.46800	0.25000	0.60810
22	0.75000	0.03200	0.39190
23	0.03200	0.75000	0.60810
24	0.25000	0.46800	0.39190
(1/2,0,0)' + set click here to show and hide
25	0.53200	0.25000	0.39190
26	0.75000	0.96800	0.60810
27	0.96800	0.75000	0.39190
28	0.25000	0.53200	0.60810
29	0.96800	0.75000	0.60810
30	0.25000	0.53200	0.39190
31	0.53200	0.25000	0.60810
32	0.75000	0.96800	0.39190

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.00000	0.00000	0.28810
2	0.50000	0.00000	0.71190
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.28810
4	0.00000	0.50000	0.71190
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.28810
6	0.50000	0.50000	0.71190
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.28810
8	0.00000	0.00000	0.71190

Set of atoms in the unit cell related by symmetry with the atom O4:

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

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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	0.19460	0.89	8	m_x,-m_x,0	2.87	-2.87	0.0	4.06
Fe2	Fe	0.00000	0.00000	0.39600	0.61	8	m_x,-m_x,0	-2.73	2.73	0.0	3.86

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mM5-	2	2	special	primary	2

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

Pb₅Fe₃TiO₁₁Cl (#0.435)

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

Pb5Fe3TiO11Cl (#0.435)

Pb₅Fe₃TiO₁₁Cl (#0.435)