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,-y,-z,+1	{ 2₁₀₀ \| 0 }
(1/2,1/2,0)' + set click here to show and hide
3	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
4	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
1' + set click here to show and hide
3	x,y,z,-1	1'
4	x,-y,-z,-1	2'₁₀₀

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.00000	0.00000	0.16150	0.5	4	m_x,m_y,m_z	0.0	2.32	0.86	2.47
Fe1_2	Fe	0.00000	0.00000	0.66150	0.5	4	m_x,m_y,m_z	0.0	-0.98	-0.86	1.30

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pb1_1	Pb	0.00000	0.50000	0.08601	1.	4
Pb1_2	Pb	0.00000	0.50000	0.58601	1.	4
Ba1	Ba	0.00000	0.50000	0.25000	1.	4
Cu1_1	Cu	0.00000	0.00000	0.16150	0.5	4
Cu1_2	Cu	0.00000	0.00000	0.66150	0.5	4
O1_1	O	0.00000	0.00000	0.25435	0.5	4
O1_2	O	0.00000	0.00000	0.75435	0.5	4
O2_1	O	0.75000	0.25000	0.14771	1.	4
O2_2	O	0.25000	0.25000	0.14771	1.	4
O2_3	O	0.75000	0.25000	0.64771	1.	4
O2_4	O	0.25000	0.25000	0.64771	1.	4
Br1_1	Br	0.00000	0.00000	0.00000	1.	2
Br1_2	Br	0.00000	0.00000	0.50000	1.	2

[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_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.16150	m_x,m_y,m_z	0.00000	2.32000	0.86000
2	0.00000	0.00000	0.83850	m_x,-m_y,-m_z	0.00000	-2.32000	-0.86000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.16150	-m_x,-m_y,-m_z	0.00000	-2.32000	-0.86000
4	0.50000	0.50000	0.83850	-m_x,m_y,m_z	0.00000	2.32000	0.86000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.66150	m_x,m_y,m_z	0.00000	-0.98000	-0.86000
2	0.00000	0.00000	0.33850	m_x,-m_y,-m_z	0.00000	0.98000	0.86000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.66150	-m_x,-m_y,-m_z	0.00000	0.98000	0.86000
4	0.50000	0.50000	0.33850	-m_x,m_y,m_z	0.00000	-0.98000	-0.86000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Pb1_1:

Atom	x	y	z
1	0.00000	0.50000	0.08601
2	0.00000	0.50000	0.91399
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.00000	0.08601
4	0.50000	0.00000	0.91399

Set of atoms in the unit cell related by symmetry with the atom Pb1_2:

Atom	x	y	z
1	0.00000	0.50000	0.58601
2	0.00000	0.50000	0.41399
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.00000	0.58601
4	0.50000	0.00000	0.41399

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

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

Set of atoms in the unit cell related by symmetry with the atom Cu1_1:

Atom	x	y	z
1	0.00000	0.00000	0.16150
2	0.00000	0.00000	0.83850
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.16150
4	0.50000	0.50000	0.83850

Set of atoms in the unit cell related by symmetry with the atom Cu1_2:

Atom	x	y	z
1	0.00000	0.00000	0.66150
2	0.00000	0.00000	0.33850
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.66150
4	0.50000	0.50000	0.33850

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

Atom	x	y	z
1	0.00000	0.00000	0.25435
2	0.00000	0.00000	0.74565
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.25435
4	0.50000	0.50000	0.74565

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

Atom	x	y	z
1	0.00000	0.00000	0.75435
2	0.00000	0.00000	0.24565
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.75435
4	0.50000	0.50000	0.24565

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.75000	0.25000	0.14771
2	0.75000	0.75000	0.85229
(1/2,1/2,0)' + set click here to show and hide
3	0.25000	0.75000	0.14771
4	0.25000	0.25000	0.85229

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.25000	0.25000	0.14771
2	0.25000	0.75000	0.85229
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.75000	0.14771
4	0.75000	0.25000	0.85229

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.75000	0.25000	0.64771
2	0.75000	0.75000	0.35229
(1/2,1/2,0)' + set click here to show and hide
3	0.25000	0.75000	0.64771
4	0.25000	0.25000	0.35229

Set of atoms in the unit cell related by symmetry with the atom O2_4:

Atom	x	y	z
1	0.25000	0.25000	0.64771
2	0.25000	0.75000	0.35229
(1/2,1/2,0)' + set click here to show and hide
3	0.75000	0.75000	0.64771
4	0.75000	0.25000	0.35229

Set of atoms in the unit cell related by symmetry with the atom Br1_1:

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

Set of atoms in the unit cell related by symmetry with the atom Br1_2:

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

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.00000	0.00000	0.16150	0.5	4	m_x,m_y,m_z	0.0	2.32	0.86	2.47
Fe1_2	Fe	0.00000	0.00000	0.66150	0.5	4	m_x,m_y,m_z	0.0	-0.98	-0.86	1.30

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mA5-	2	2	special	primary	1
mA1-	1	1		primary	1
mM5-	2	2	special	primary	1
mA5+	2	2	special	secondary	1	no
mM1-	1	1		secondary	1	no
mM5+	2	2	special	secondary	1	no

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

Pb₂BaCuFeO₅Br (#2.45)

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

Pb2BaCuFeO5Br (#2.45)

Pb₂BaCuFeO₅Br (#2.45)