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,-z+3/4,+1	{ 2₀₁₀ \| 1/2 0 3/4 }
3	-x+1/2,-y,-z+1/4,+1	{ -1 \| 1/2 0 1/4 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(1/2,1/2,1/2) + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z+1/4,+1	{ 2₀₁₀ \| 0 1/2 1/4 }
7	-x,-y+1/2,-z+3/4,+1	{ -1 \| 0 1/2 3/4 }
8	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-x+1/2,y,-z+1/4,-1	{ 2'₀₁₀ \| 1/2 0 1/4 }
11	-x+1/2,-y,-z+3/4,-1	{ -1' \| 1/2 0 3/4 }
12	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,0)' + set click here to show and hide
13	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
14	-x,y+1/2,-z+3/4,-1	{ 2'₀₁₀ \| 0 1/2 3/4 }
15	-x,-y+1/2,-z+1/4,-1	{ -1' \| 0 1/2 1/4 }
16	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 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	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

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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	0.00000	0.912	8	m_x,0,m_z	0.0	0.0	4.03(9)	4.03

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ti1	Ti	0.00000	0.00000	0.00000	0.088	8
Ti2_1	Ti	0.49590	0.00000	0.12520	0.978	8
Ti2_2	Ti	0.50410	0.00000	0.87480	0.978	8
Fe2_1	Fe	0.49590	0.00000	0.12520	0.022	8
Fe2_2	Fe	0.50410	0.00000	0.87480	0.022	8
Ti3_1	Ti	0.25000	0.25920	0.87500	0.978	8
Ti3_2	Ti	0.25000	0.75920	0.12500	0.978	8
Fe3_1	Fe	0.25000	0.25920	0.87500	0.022	8
Fe3_2	Fe	0.25000	0.75920	0.12500	0.022	8
Se1_1	Se	0.41560	0.74660	0.18965	1.	16
Se1_2	Se	0.58440	0.74660	0.81035	1.	16
Se2_1	Se	0.33200	0.00000	0.31230	1.	8
Se2_2	Se	0.66800	0.00000	0.68770	1.	8
Se3_1	Se	0.16490	0.00000	0.19075	1.	8
Se3_2	Se	0.83510	0.00000	0.80925	1.	8

[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	0.00000	m_x,0,m_z	0.00000	0.00000	4.03000
2	0.50000	0.00000	0.75000	-m_x,0,-m_z	0.00000	0.00000	-4.03000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.50000	m_x,0,m_z	0.00000	0.00000	4.03000
4	0.00000	0.50000	0.25000	-m_x,0,-m_z	0.00000	0.00000	-4.03000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.50000	-m_x,0,-m_z	0.00000	0.00000	-4.03000
6	0.50000	0.00000	0.25000	m_x,0,m_z	0.00000	0.00000	4.03000
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.50000	0.00000	-m_x,0,-m_z	0.00000	0.00000	-4.03000
8	0.00000	0.50000	0.75000	m_x,0,m_z	0.00000	0.00000	4.03000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.00000	0.75000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.50000
4	0.00000	0.50000	0.25000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.50000
6	0.50000	0.00000	0.25000
(1/2,1/2,0)' + set click here to show and hide
7	0.50000	0.50000	0.00000
8	0.00000	0.50000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Ti2_1:

Atom	x	y	z
1	0.49590	0.00000	0.12520
2	0.00410	0.00000	0.62480
(1/2,1/2,1/2) + set click here to show and hide
3	0.99590	0.50000	0.62520
4	0.50410	0.50000	0.12480
(0,0,1/2)' + set click here to show and hide
5	0.49590	0.00000	0.62520
6	0.00410	0.00000	0.12480
(1/2,1/2,0)' + set click here to show and hide
7	0.99590	0.50000	0.12520
8	0.50410	0.50000	0.62480

Set of atoms in the unit cell related by symmetry with the atom Ti2_2:

Atom	x	y	z
1	0.50410	0.00000	0.87480
2	0.99590	0.00000	0.87520
(1/2,1/2,1/2) + set click here to show and hide
3	0.00410	0.50000	0.37480
4	0.49590	0.50000	0.37520
(0,0,1/2)' + set click here to show and hide
5	0.50410	0.00000	0.37480
6	0.99590	0.00000	0.37520
(1/2,1/2,0)' + set click here to show and hide
7	0.00410	0.50000	0.87480
8	0.49590	0.50000	0.87520

Set of atoms in the unit cell related by symmetry with the atom Fe2_1:

Atom	x	y	z
1	0.49590	0.00000	0.12520
2	0.00410	0.00000	0.62480
(1/2,1/2,1/2) + set click here to show and hide
3	0.99590	0.50000	0.62520
4	0.50410	0.50000	0.12480
(0,0,1/2)' + set click here to show and hide
5	0.49590	0.00000	0.62520
6	0.00410	0.00000	0.12480
(1/2,1/2,0)' + set click here to show and hide
7	0.99590	0.50000	0.12520
8	0.50410	0.50000	0.62480

Set of atoms in the unit cell related by symmetry with the atom Fe2_2:

Atom	x	y	z
1	0.50410	0.00000	0.87480
2	0.99590	0.00000	0.87520
(1/2,1/2,1/2) + set click here to show and hide
3	0.00410	0.50000	0.37480
4	0.49590	0.50000	0.37520
(0,0,1/2)' + set click here to show and hide
5	0.50410	0.00000	0.37480
6	0.99590	0.00000	0.37520
(1/2,1/2,0)' + set click here to show and hide
7	0.00410	0.50000	0.87480
8	0.49590	0.50000	0.87520

Set of atoms in the unit cell related by symmetry with the atom Ti3_1:

Atom	x	y	z
1	0.25000	0.25920	0.87500
2	0.25000	0.74080	0.37500
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.75920	0.37500
4	0.75000	0.24080	0.87500
(0,0,1/2)' + set click here to show and hide
5	0.25000	0.25920	0.37500
6	0.25000	0.74080	0.87500
(1/2,1/2,0)' + set click here to show and hide
7	0.75000	0.75920	0.87500
8	0.75000	0.24080	0.37500

Set of atoms in the unit cell related by symmetry with the atom Ti3_2:

Atom	x	y	z
1	0.25000	0.75920	0.12500
2	0.25000	0.24080	0.12500
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.25920	0.62500
4	0.75000	0.74080	0.62500
(0,0,1/2)' + set click here to show and hide
5	0.25000	0.75920	0.62500
6	0.25000	0.24080	0.62500
(1/2,1/2,0)' + set click here to show and hide
7	0.75000	0.25920	0.12500
8	0.75000	0.74080	0.12500

Set of atoms in the unit cell related by symmetry with the atom Fe3_1:

Atom	x	y	z
1	0.25000	0.25920	0.87500
2	0.25000	0.74080	0.37500
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.75920	0.37500
4	0.75000	0.24080	0.87500
(0,0,1/2)' + set click here to show and hide
5	0.25000	0.25920	0.37500
6	0.25000	0.74080	0.87500
(1/2,1/2,0)' + set click here to show and hide
7	0.75000	0.75920	0.87500
8	0.75000	0.24080	0.37500

Set of atoms in the unit cell related by symmetry with the atom Fe3_2:

Atom	x	y	z
1	0.25000	0.75920	0.12500
2	0.25000	0.24080	0.12500
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.25920	0.62500
4	0.75000	0.74080	0.62500
(0,0,1/2)' + set click here to show and hide
5	0.25000	0.75920	0.62500
6	0.25000	0.24080	0.62500
(1/2,1/2,0)' + set click here to show and hide
7	0.75000	0.25920	0.12500
8	0.75000	0.74080	0.12500

Set of atoms in the unit cell related by symmetry with the atom Se1_1:

Atom	x	y	z
1	0.41560	0.74660	0.18965
2	0.08440	0.74660	0.56035
3	0.08440	0.25340	0.06035
4	0.41560	0.25340	0.68965
(1/2,1/2,1/2) + set click here to show and hide
5	0.91560	0.24660	0.68965
6	0.58440	0.24660	0.06035
7	0.58440	0.75340	0.56035
8	0.91560	0.75340	0.18965
(0,0,1/2)' + set click here to show and hide
9	0.41560	0.74660	0.68965
10	0.08440	0.74660	0.06035
11	0.08440	0.25340	0.56035
12	0.41560	0.25340	0.18965
(1/2,1/2,0)' + set click here to show and hide
13	0.91560	0.24660	0.18965
14	0.58440	0.24660	0.56035
15	0.58440	0.75340	0.06035
16	0.91560	0.75340	0.68965

Set of atoms in the unit cell related by symmetry with the atom Se1_2:

Atom	x	y	z
1	0.58440	0.74660	0.81035
2	0.91560	0.74660	0.93965
3	0.91560	0.25340	0.43965
4	0.58440	0.25340	0.31035
(1/2,1/2,1/2) + set click here to show and hide
5	0.08440	0.24660	0.31035
6	0.41560	0.24660	0.43965
7	0.41560	0.75340	0.93965
8	0.08440	0.75340	0.81035
(0,0,1/2)' + set click here to show and hide
9	0.58440	0.74660	0.31035
10	0.91560	0.74660	0.43965
11	0.91560	0.25340	0.93965
12	0.58440	0.25340	0.81035
(1/2,1/2,0)' + set click here to show and hide
13	0.08440	0.24660	0.81035
14	0.41560	0.24660	0.93965
15	0.41560	0.75340	0.43965
16	0.08440	0.75340	0.31035

Set of atoms in the unit cell related by symmetry with the atom Se2_1:

Atom	x	y	z
1	0.33200	0.00000	0.31230
2	0.16800	0.00000	0.43770
(1/2,1/2,1/2) + set click here to show and hide
3	0.83200	0.50000	0.81230
4	0.66800	0.50000	0.93770
(0,0,1/2)' + set click here to show and hide
5	0.33200	0.00000	0.81230
6	0.16800	0.00000	0.93770
(1/2,1/2,0)' + set click here to show and hide
7	0.83200	0.50000	0.31230
8	0.66800	0.50000	0.43770

Set of atoms in the unit cell related by symmetry with the atom Se2_2:

Atom	x	y	z
1	0.66800	0.00000	0.68770
2	0.83200	0.00000	0.06230
(1/2,1/2,1/2) + set click here to show and hide
3	0.16800	0.50000	0.18770
4	0.33200	0.50000	0.56230
(0,0,1/2)' + set click here to show and hide
5	0.66800	0.00000	0.18770
6	0.83200	0.00000	0.56230
(1/2,1/2,0)' + set click here to show and hide
7	0.16800	0.50000	0.68770
8	0.33200	0.50000	0.06230

Set of atoms in the unit cell related by symmetry with the atom Se3_1:

Atom	x	y	z
1	0.16490	0.00000	0.19075
2	0.33510	0.00000	0.55925
(1/2,1/2,1/2) + set click here to show and hide
3	0.66490	0.50000	0.69075
4	0.83510	0.50000	0.05925
(0,0,1/2)' + set click here to show and hide
5	0.16490	0.00000	0.69075
6	0.33510	0.00000	0.05925
(1/2,1/2,0)' + set click here to show and hide
7	0.66490	0.50000	0.19075
8	0.83510	0.50000	0.55925

Set of atoms in the unit cell related by symmetry with the atom Se3_2:

Atom	x	y	z
1	0.83510	0.00000	0.80925
2	0.66490	0.00000	0.94075
(1/2,1/2,1/2) + set click here to show and hide
3	0.33510	0.50000	0.30925
4	0.16490	0.50000	0.44075
(0,0,1/2)' + set click here to show and hide
5	0.83510	0.00000	0.30925
6	0.66490	0.00000	0.44075
(1/2,1/2,0)' + set click here to show and hide
7	0.33510	0.50000	0.80925
8	0.16490	0.50000	0.94075

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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	0.00000	0.912	8	m_x,0,m_z	0.0	0.0	4.03(9)	4.03

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mB2	2	1	special	primary	2

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

Fe_0.25TiSe₂ (#1.270)

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

Fe0.25TiSe2 (#1.270)

Fe_0.25TiSe₂ (#1.270)