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	{ 2₀₀₁ \| 0 }
3	-x+1/2,y,-z+1/2,+1	{ 2₀₁₀ \| 1/2 0 1/2 }
4	x+1/2,-y,-z+1/2,+1	{ 2₁₀₀ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x,y,-z,+1	{ m₀₀₁ \| 0 }
7	x+1/2,-y,z+1/2,+1	{ m₀₁₀ \| 1/2 0 1/2 }
8	-x+1/2,y,z+1/2,+1	{ m₁₀₀ \| 1/2 0 1/2 }
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9	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
10	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
11	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
12	x,-y+1/2,-z,-1	{ 2'₁₀₀ \| 0 1/2 0 }
13	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
14	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }
15	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
16	-x,y+1/2,z,-1	{ m'₁₀₀ \| 0 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	-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_z	\|M\|
Fe1	Fe	0.56320	0.25000	0.45800	0.5	8	m_x,0,m_z	3.9	3.90
Fe2	Fe	0.00000	0.00000	0.00000	0.9	4	0,0,m_z	3.2	3.20
Cr1	Cr	0.00000	0.00000	0.00000	0.1	4	0,0,m_z	3.2	3.20

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1	Sr	0.51110	0.60984	0.00000	1.	8
O1	O	0.75000	0.49254	0.25000	1.	8
O2	O	0.04800	0.13976	0.00000	1.	8
O3	O	0.64320	0.25000	0.13390	0.5	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	0.56320	0.25000	0.45800	m_x,0,m_z	0.00000	0.00000	3.90000
2	0.43680	0.75000	0.45800	-m_x,0,m_z	0.00000	0.00000	3.90000
3	0.93680	0.25000	0.04200	-m_x,0,-m_z	0.00000	0.00000	-3.90000
4	0.06320	0.75000	0.04200	m_x,0,-m_z	0.00000	0.00000	-3.90000
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5	0.06320	0.75000	0.95800	-m_x,0,-m_z	0.00000	0.00000	-3.90000
6	0.93680	0.25000	0.95800	m_x,0,-m_z	0.00000	0.00000	-3.90000
7	0.43680	0.75000	0.54200	m_x,0,m_z	0.00000	0.00000	3.90000
8	0.56320	0.25000	0.54200	-m_x,0,m_z	0.00000	0.00000	3.90000

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	0.00000	0,0,m_z	0.00000	0.00000	3.20000
2	0.50000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	-3.20000
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3	0.50000	0.50000	0.50000	0,0,-m_z	0.00000	0.00000	-3.20000
4	0.00000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	3.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr1:

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	3.20000
2	0.50000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	-3.20000
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3	0.50000	0.50000	0.50000	0,0,-m_z	0.00000	0.00000	-3.20000
4	0.00000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	3.20000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Sr1:

Atom	x	y	z
1	0.51110	0.60984	0.00000
2	0.48890	0.39016	0.00000
3	0.98890	0.60984	0.50000
4	0.01110	0.39016	0.50000
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5	0.01110	0.10984	0.50000
6	0.98890	0.89016	0.50000
7	0.48890	0.10984	0.00000
8	0.51110	0.89016	0.00000

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

Atom	x	y	z
1	0.75000	0.49254	0.25000
2	0.25000	0.50746	0.25000
3	0.25000	0.50746	0.75000
4	0.75000	0.49254	0.75000
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5	0.25000	0.99254	0.75000
6	0.75000	0.00746	0.75000
7	0.75000	0.00746	0.25000
8	0.25000	0.99254	0.25000

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

Atom	x	y	z
1	0.04800	0.13976	0.00000
2	0.95200	0.86024	0.00000
3	0.45200	0.13976	0.50000
4	0.54800	0.86024	0.50000
(1/2,1/2,1/2)' + set click here to show and hide
5	0.54800	0.63976	0.50000
6	0.45200	0.36024	0.50000
7	0.95200	0.63976	0.00000
8	0.04800	0.36024	0.00000

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

Atom	x	y	z
1	0.64320	0.25000	0.13390
2	0.35680	0.75000	0.13390
3	0.85680	0.25000	0.36610
4	0.14320	0.75000	0.36610
(1/2,1/2,1/2)' + set click here to show and hide
5	0.14320	0.75000	0.63390
6	0.85680	0.25000	0.63390
7	0.35680	0.75000	0.86610
8	0.64320	0.25000	0.86610

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Fe1	Fe	0.56320	0.25000	0.45800	0.5	8	m_x,0,m_z	3.9	3.90
Fe2	Fe	0.00000	0.00000	0.00000	0.9	4	0,0,m_z	3.2	3.20
Cr1	Cr	0.00000	0.00000	0.00000	0.1	4	0,0,m_z	3.2	3.20

label	dim. small irrep	dim. full irrep	action	number of modes
mX3+	1	1	primary	3

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