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

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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	0.882	8	m_x,0,m_z	0.0	0.0	3.05(5)	3.05

Non-magnetic atoms:

Label	Atom type	x	z	Occupancy	Multiplicity
Ti1	Ti	0.00000	0.00000	0.078	8
Ti2	Ti	0.00765	0.12520	0.961	16
Fe2	Fe	0.00765	0.12520	0.039	16
Se1	Se	0.33425	0.18625	1.	16
Se2	Se	0.16945	0.05800	1.	16

[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	3.05000
(1/4,1/2,1/4) + set click here to show and hide
2	0.25000	0.50000	0.25000	m_x,0,m_z	0.00000	0.00000	3.05000
(1/2,0,1/2) + set click here to show and hide
3	0.50000	0.00000	0.50000	m_x,0,m_z	0.00000	0.00000	3.05000
(3/4,1/2,3/4) + set click here to show and hide
4	0.75000	0.50000	0.75000	m_x,0,m_z	0.00000	0.00000	3.05000
(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	-3.05000
(1/4,1/2,3/4)' + set click here to show and hide
6	0.25000	0.50000	0.75000	-m_x,0,-m_z	0.00000	0.00000	-3.05000
(1/2,0,0)' + set click here to show and hide
7	0.50000	0.00000	0.00000	-m_x,0,-m_z	0.00000	0.00000	-3.05000
(3/4,1/2,1/4)' + set click here to show and hide
8	0.75000	0.50000	0.25000	-m_x,0,-m_z	0.00000	0.00000	-3.05000

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

Set of atoms in the unit cell related by symmetry with the atom Ti2:

Atom	x	y	z
1	0.00765	0.00000	0.12520
2	0.99235	0.00000	0.37480
(1/4,1/2,1/4) + set click here to show and hide
3	0.25765	0.50000	0.37520
4	0.24235	0.50000	0.62480
(1/2,0,1/2) + set click here to show and hide
5	0.50765	0.00000	0.62520
6	0.49235	0.00000	0.87480
(3/4,1/2,3/4) + set click here to show and hide
7	0.75765	0.50000	0.87520
8	0.74235	0.50000	0.12480
(0,0,1/2)' + set click here to show and hide
9	0.00765	0.00000	0.62520
10	0.99235	0.00000	0.87480
(1/4,1/2,3/4)' + set click here to show and hide
11	0.25765	0.50000	0.87520
12	0.24235	0.50000	0.12480
(1/2,0,0)' + set click here to show and hide
13	0.50765	0.00000	0.12520
14	0.49235	0.00000	0.37480
(3/4,1/2,1/4)' + set click here to show and hide
15	0.75765	0.50000	0.37520
16	0.74235	0.50000	0.62480

Set of atoms in the unit cell related by symmetry with the atom Fe2:

Atom	x	y	z
1	0.00765	0.00000	0.12520
2	0.99235	0.00000	0.37480
(1/4,1/2,1/4) + set click here to show and hide
3	0.25765	0.50000	0.37520
4	0.24235	0.50000	0.62480
(1/2,0,1/2) + set click here to show and hide
5	0.50765	0.00000	0.62520
6	0.49235	0.00000	0.87480
(3/4,1/2,3/4) + set click here to show and hide
7	0.75765	0.50000	0.87520
8	0.74235	0.50000	0.12480
(0,0,1/2)' + set click here to show and hide
9	0.00765	0.00000	0.62520
10	0.99235	0.00000	0.87480
(1/4,1/2,3/4)' + set click here to show and hide
11	0.25765	0.50000	0.87520
12	0.24235	0.50000	0.12480
(1/2,0,0)' + set click here to show and hide
13	0.50765	0.00000	0.12520
14	0.49235	0.00000	0.37480
(3/4,1/2,1/4)' + set click here to show and hide
15	0.75765	0.50000	0.37520
16	0.74235	0.50000	0.62480

Set of atoms in the unit cell related by symmetry with the atom Se1:

Atom	x	y	z
1	0.33425	0.00000	0.18625
2	0.66575	0.00000	0.31375
(1/4,1/2,1/4) + set click here to show and hide
3	0.58425	0.50000	0.43625
4	0.91575	0.50000	0.56375
(1/2,0,1/2) + set click here to show and hide
5	0.83425	0.00000	0.68625
6	0.16575	0.00000	0.81375
(3/4,1/2,3/4) + set click here to show and hide
7	0.08425	0.50000	0.93625
8	0.41575	0.50000	0.06375
(0,0,1/2)' + set click here to show and hide
9	0.33425	0.00000	0.68625
10	0.66575	0.00000	0.81375
(1/4,1/2,3/4)' + set click here to show and hide
11	0.58425	0.50000	0.93625
12	0.91575	0.50000	0.06375
(1/2,0,0)' + set click here to show and hide
13	0.83425	0.00000	0.18625
14	0.16575	0.00000	0.31375
(3/4,1/2,1/4)' + set click here to show and hide
15	0.08425	0.50000	0.43625
16	0.41575	0.50000	0.56375

Set of atoms in the unit cell related by symmetry with the atom Se2:

Atom	x	y	z
1	0.16945	0.00000	0.05800
2	0.83055	0.00000	0.44200
(1/4,1/2,1/4) + set click here to show and hide
3	0.41945	0.50000	0.30800
4	0.08055	0.50000	0.69200
(1/2,0,1/2) + set click here to show and hide
5	0.66945	0.00000	0.55800
6	0.33055	0.00000	0.94200
(3/4,1/2,3/4) + set click here to show and hide
7	0.91945	0.50000	0.80800
8	0.58055	0.50000	0.19200
(0,0,1/2)' + set click here to show and hide
9	0.16945	0.00000	0.55800
10	0.83055	0.00000	0.94200
(1/4,1/2,3/4)' + set click here to show and hide
11	0.41945	0.50000	0.80800
12	0.08055	0.50000	0.19200
(1/2,0,0)' + set click here to show and hide
13	0.66945	0.00000	0.05800
14	0.33055	0.00000	0.44200
(3/4,1/2,1/4)' + set click here to show and hide
15	0.91945	0.50000	0.30800
16	0.58055	0.50000	0.69200

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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	0.882	8	m_x,0,m_z	0.0	0.0	3.05(5)	3.05

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

label	dim. small irrep	dim. full irrep	action	number of modes
mA2+	1	1	primary	2

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

Fe_0.48TiSe₂ (#1.268)

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

Fe0.48TiSe2 (#1.268)

Fe_0.48TiSe₂ (#1.268)