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	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
3	-x+1/2,y,-z+1/2,+1	{ 2₀₁₀ \| 1/2 0 1/2 }
4	x,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 0 1/2 1/2 }
5	-x,-y+1/2,-z+1/2,+1	{ -1 \| 0 1/2 1/2 }
6	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
7	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
8	-x,y,z,+1	{ m₁₀₀ \| 0 }
(0,1/2,1/2) + set click here to show and hide
9	x,y+1/2,z+1/2,+1	{ 1 \| 0 1/2 1/2 }
10	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
11	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
12	x,-y,-z,+1	{ 2₁₀₀ \| 0 }
13	-x,-y,-z,+1	{ -1 \| 0 }
14	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
15	x+1/2,-y,z+1/2,+1	{ m₀₁₀ \| 1/2 0 1/2 }
16	-x,y+1/2,z+1/2,+1	{ m₁₀₀ \| 0 1/2 1/2 }
(1/2,1/2,0)' + set click here to show and hide
17	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
18	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
19	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
20	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
21	-x+1/2,-y,-z+1/2,-1	{ -1' \| 1/2 0 1/2 }
22	x,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 0 1/2 1/2 }
23	x,-y,z,-1	{ m'₀₁₀ \| 0 }
24	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
(1/2,0,1/2)' + set click here to show and hide
25	x+1/2,y,z+1/2,-1	{ 1' \| 1/2 0 1/2 }
26	-x,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 0 1/2 1/2 }
27	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
28	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
29	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
30	x,y,-z,-1	{ m'₀₀₁ \| 0 }
31	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }
32	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }

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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	-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

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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	0.50000	0.50000	0.09683	0.5	8	m_x,0,0	1.46(3)	0.0	0.0	1.46

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ba1	Ba	0.00000	0.00000	0.50000	1.	4
Nd1	Nd	0.00000	0.00000	0.68782	0.5	8
Ce1	Ce	0.00000	0.00000	0.68782	0.5	8
Cu1	Cu	0.50000	0.50000	0.09683	0.5	8
O1	O	0.00000	0.00000	0.00000	1.	4
O2	O	0.75000	0.25000	0.61344	1.	16
O3	O	0.75000	0.25000	0.75000	1.	8

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	0.50000	0.50000	0.09683	m_x,0,0	1.46000	0.00000	0.00000
2	0.00000	0.50000	0.40317	-m_x,0,0	-1.46000	0.00000	0.00000
(0,1/2,1/2) + set click here to show and hide
3	0.50000	0.00000	0.59683	m_x,0,0	1.46000	0.00000	0.00000
4	0.00000	0.00000	0.90317	-m_x,0,0	-1.46000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
5	0.00000	0.00000	0.09683	-m_x,0,0	-1.46000	0.00000	0.00000
6	0.50000	0.00000	0.40317	m_x,0,0	1.46000	0.00000	0.00000
(1/2,0,1/2)' + set click here to show and hide
7	0.00000	0.50000	0.59683	-m_x,0,0	-1.46000	0.00000	0.00000
8	0.50000	0.50000	0.90317	m_x,0,0	1.46000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1:

Atom	x	y	z
1	0.00000	0.00000	0.50000
(0,1/2,1/2) + set click here to show and hide
2	0.00000	0.50000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.50000
(1/2,0,1/2)' + 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 Nd1:

Atom	x	y	z
1	0.00000	0.00000	0.68782
2	0.50000	0.00000	0.81218
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.50000	0.18782
4	0.50000	0.50000	0.31218
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.68782
6	0.00000	0.50000	0.81218
(1/2,0,1/2)' + set click here to show and hide
7	0.50000	0.00000	0.18782
8	0.00000	0.00000	0.31218

Set of atoms in the unit cell related by symmetry with the atom Ce1:

Atom	x	y	z
1	0.00000	0.00000	0.68782
2	0.50000	0.00000	0.81218
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.50000	0.18782
4	0.50000	0.50000	0.31218
(1/2,1/2,0)' + set click here to show and hide
5	0.50000	0.50000	0.68782
6	0.00000	0.50000	0.81218
(1/2,0,1/2)' + set click here to show and hide
7	0.50000	0.00000	0.18782
8	0.00000	0.00000	0.31218

Set of atoms in the unit cell related by symmetry with the atom Cu1:

Atom	x	y	z
1	0.50000	0.50000	0.09683
2	0.00000	0.50000	0.40317
(0,1/2,1/2) + set click here to show and hide
3	0.50000	0.00000	0.59683
4	0.00000	0.00000	0.90317
(1/2,1/2,0)' + set click here to show and hide
5	0.00000	0.00000	0.09683
6	0.50000	0.00000	0.40317
(1/2,0,1/2)' + set click here to show and hide
7	0.00000	0.50000	0.59683
8	0.50000	0.50000	0.90317

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

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

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

Atom	x	y	z
1	0.75000	0.25000	0.61344
2	0.75000	0.25000	0.88656
3	0.25000	0.25000	0.88656
4	0.25000	0.25000	0.61344
(0,1/2,1/2) + set click here to show and hide
5	0.75000	0.75000	0.11344
6	0.75000	0.75000	0.38656
7	0.25000	0.75000	0.38656
8	0.25000	0.75000	0.11344
(1/2,1/2,0)' + set click here to show and hide
9	0.25000	0.75000	0.61344
10	0.25000	0.75000	0.88656
11	0.75000	0.75000	0.88656
12	0.75000	0.75000	0.61344
(1/2,0,1/2)' + set click here to show and hide
13	0.25000	0.25000	0.11344
14	0.25000	0.25000	0.38656
15	0.75000	0.25000	0.38656
16	0.75000	0.25000	0.11344

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

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

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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	0.50000	0.50000	0.09683	0.5	8	m_x,0,0	1.46(3)	0.0	0.0	1.46

label	dim. small irrep	dim. full irrep	action	number of modes
mX4+	1	2	primary	1

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