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	{ 2'₀₀₁ \| 0 }
3	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
4	x,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 0 1/2 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x,y,-z,-1	{ m'₀₀₁ \| 0 }
7	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }
8	-x,y+1/2,z+1/2,+1	{ m₁₀₀ \| 0 1/2 1/2 }
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9	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
10	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
11	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
12	x+1/2,-y,-z+1/2,+1	{ 2₁₀₀ \| 1/2 0 1/2 }
13	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
14	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }
15	x+1/2,-y,z+1/2,-1	{ m'₀₁₀ \| 1/2 0 1/2 }
16	-x+1/2,y,z+1/2,+1	{ m₁₀₀ \| 1/2 0 1/2 }

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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1_1	Cr	-0.25	0.25	0	4	m_x,m_y,0	0.0	3.7(7)	0.0	3.70
Cr1_2	Cr	0.25	0.25	-0.5	4	m_x,m_y,0	0.0	-3.7(7)	0.0	3.70

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
F1_1	F	-0.25	0.25	-0.25	4
F1_2	F	0.25	0.25	-0.75	4
F2_1	F	-0.52478(19)	-0.22656(17)	0	8
F2_2	F	-0.22656(17)	0.52478(19)	-0.5	8
N1	N	0	0	-0.25	8
H1_1	H	-0.4062(2)	-0.0082(4)	-0.3254(2)	16
H1_2	H	-0.0082(4)	0.4062(2)	-0.8254(2)	16

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 Cr1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.00000	m_x,m_y,0	0.00000	3.70000	0.00000
2	0.25000	0.75000	0.50000	m_x,-m_y,0	0.00000	-3.70000	0.00000
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3	0.25000	0.75000	0.00000	m_x,m_y,0	0.00000	3.70000	0.00000
4	0.75000	0.25000	0.50000	m_x,-m_y,0	0.00000	-3.70000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.50000	m_x,m_y,0	0.00000	-3.70000	0.00000
2	0.75000	0.75000	0.00000	m_x,-m_y,0	0.00000	3.70000	0.00000
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3	0.75000	0.75000	0.50000	m_x,m_y,0	0.00000	-3.70000	0.00000
4	0.25000	0.25000	0.00000	m_x,-m_y,0	0.00000	3.70000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom F1_1:

Atom	x	y	z
1	0.75000	0.25000	0.75000
2	0.25000	0.75000	0.25000
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3	0.25000	0.75000	0.75000
4	0.75000	0.25000	0.25000

Set of atoms in the unit cell related by symmetry with the atom F1_2:

Atom	x	y	z
1	0.25000	0.25000	0.25000
2	0.75000	0.75000	0.75000
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3	0.75000	0.75000	0.25000
4	0.25000	0.25000	0.75000

Set of atoms in the unit cell related by symmetry with the atom F2_1:

Atom	x	y	z
1	0.47522	0.77344	0.00000
2	0.52478	0.22656	0.00000
3	0.52478	0.27344	0.50000
4	0.47522	0.72656	0.50000
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5	0.97522	0.27344	0.00000
6	0.02478	0.72656	0.00000
7	0.02478	0.77344	0.50000
8	0.97522	0.22656	0.50000

Set of atoms in the unit cell related by symmetry with the atom F2_2:

Atom	x	y	z
1	0.77344	0.52478	0.50000
2	0.22656	0.47522	0.50000
3	0.22656	0.02478	0.00000
4	0.77344	0.97522	0.00000
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5	0.27344	0.02478	0.50000
6	0.72656	0.97522	0.50000
7	0.72656	0.52478	0.00000
8	0.27344	0.47522	0.00000

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.00000	0.00000	0.75000
2	0.00000	0.50000	0.75000
3	0.00000	0.00000	0.25000
4	0.00000	0.50000	0.25000
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5	0.50000	0.50000	0.75000
6	0.50000	0.00000	0.75000
7	0.50000	0.50000	0.25000
8	0.50000	0.00000	0.25000

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.59380	0.99180	0.67460
2	0.40620	0.00820	0.67460
3	0.40620	0.49180	0.82540
4	0.59380	0.50820	0.82540
5	0.40620	0.00820	0.32540
6	0.59380	0.99180	0.32540
7	0.59380	0.50820	0.17460
8	0.40620	0.49180	0.17460
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9	0.09380	0.49180	0.67460
10	0.90620	0.50820	0.67460
11	0.90620	0.99180	0.82540
12	0.09380	0.00820	0.82540
13	0.90620	0.50820	0.32540
14	0.09380	0.49180	0.32540
15	0.09380	0.00820	0.17460
16	0.90620	0.99180	0.17460

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.99180	0.40620	0.17460
2	0.00820	0.59380	0.17460
3	0.00820	0.90620	0.32540
4	0.99180	0.09380	0.32540
5	0.00820	0.59380	0.82540
6	0.99180	0.40620	0.82540
7	0.99180	0.09380	0.67460
8	0.00820	0.90620	0.67460
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9	0.49180	0.90620	0.17460
10	0.50820	0.09380	0.17460
11	0.50820	0.40620	0.32540
12	0.49180	0.59380	0.32540
13	0.50820	0.09380	0.82540
14	0.49180	0.90620	0.82540
15	0.49180	0.59380	0.67460
16	0.50820	0.40620	0.67460

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1_1	Cr	-0.25	0.25	0	4	m_x,m_y,0	0.0	3.7(7)	0.0	3.70
Cr1_2	Cr	0.25	0.25	-0.5	4	m_x,m_y,0	0.0	-3.7(7)	0.0	3.70

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5+	2	2	special	primary	4

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