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	y+1/4,-x+1/4,z+3/4,+1	{ 4^-₀₀₁ \| 1/4 1/4 3/4 }
3	-y+1/4,x+1/4,z+3/4,+1	{ 4⁺₀₀₁ \| 1/4 1/4 3/4 }
4	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
5	-x+1/4,-y+3/4,-z+1/4,+1	{ -1 \| 1/4 3/4 1/4 }
6	-y,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 0 1/2 1/2 }
7	y,-x+1/2,-z+1/2,+1	{ -4⁺₀₀₁ \| 0 1/2 1/2 }
8	x+1/4,y+3/4,-z+1/4,+1	{ m₀₀₁ \| 1/4 3/4 1/4 }
9	y+3/4,x+1/4,-z+1/4,-1	{ 2'₁₁₀ \| 3/4 1/4 1/4 }
10	-y+3/4,-x+1/4,-z+1/4,-1	{ 2'_1-10 \| 3/4 1/4 1/4 }
11	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
12	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
13	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 0 }
14	y,x,z,-1	{ m'_1-10 \| 0 }
15	-x+3/4,y+3/4,z+3/4,-1	{ m'₁₀₀ \| 3/4 3/4 3/4 }
16	x+3/4,-y+3/4,z+3/4,-1	{ m'₀₁₀ \| 3/4 3/4 3/4 }
(0,1/2,1/2) + set click here to show and hide
17	x,y+1/2,z+1/2,+1	{ 1 \| 0 1/2 1/2 }
18	y+1/4,-x+3/4,z+1/4,+1	{ 4^-₀₀₁ \| 1/4 3/4 1/4 }
19	-y+1/4,x+3/4,z+1/4,+1	{ 4⁺₀₀₁ \| 1/4 3/4 1/4 }
20	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
21	-x+1/4,-y+1/4,-z+3/4,+1	{ -1 \| 1/4 1/4 3/4 }
22	-y,x,-z,+1	{ -4^-₀₀₁ \| 0 }
23	y,-x,-z,+1	{ -4⁺₀₀₁ \| 0 }
24	x+1/4,y+1/4,-z+3/4,+1	{ m₀₀₁ \| 1/4 1/4 3/4 }
25	y+3/4,x+3/4,-z+3/4,-1	{ 2'₁₁₀ \| 3/4 3/4 3/4 }
26	-y+3/4,-x+3/4,-z+3/4,-1	{ 2'_1-10 \| 3/4 3/4 3/4 }
27	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
28	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
29	-y+1/2,-x,z+1/2,-1	{ m'₁₁₀ \| 1/2 0 1/2 }
30	y,x+1/2,z+1/2,-1	{ m'_1-10 \| 0 1/2 1/2 }
31	-x+3/4,y+1/4,z+1/4,-1	{ m'₁₀₀ \| 3/4 1/4 1/4 }
32	x+3/4,-y+1/4,z+1/4,-1	{ m'₀₁₀ \| 3/4 1/4 1/4 }
(1/2,0,1/2) + set click here to show and hide
33	x+1/2,y,z+1/2,+1	{ 1 \| 1/2 0 1/2 }
34	y+3/4,-x+1/4,z+1/4,+1	{ 4^-₀₀₁ \| 3/4 1/4 1/4 }
35	-y+3/4,x+1/4,z+1/4,+1	{ 4⁺₀₀₁ \| 3/4 1/4 1/4 }
36	-x,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 0 1/2 1/2 }
37	-x+3/4,-y+3/4,-z+3/4,+1	{ -1 \| 3/4 3/4 3/4 }
38	-y+1/2,x+1/2,-z,+1	{ -4^-₀₀₁ \| 1/2 1/2 0 }
39	y+1/2,-x+1/2,-z,+1	{ -4⁺₀₀₁ \| 1/2 1/2 0 }
40	x+3/4,y+3/4,-z+3/4,+1	{ m₀₀₁ \| 3/4 3/4 3/4 }
41	y+1/4,x+1/4,-z+3/4,-1	{ 2'₁₁₀ \| 1/4 1/4 3/4 }
42	-y+1/4,-x+1/4,-z+3/4,-1	{ 2'_1-10 \| 1/4 1/4 3/4 }
43	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
44	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
45	-y,-x+1/2,z+1/2,-1	{ m'₁₁₀ \| 0 1/2 1/2 }
46	y+1/2,x,z+1/2,-1	{ m'_1-10 \| 1/2 0 1/2 }
47	-x+1/4,y+3/4,z+1/4,-1	{ m'₁₀₀ \| 1/4 3/4 1/4 }
48	x+1/4,-y+3/4,z+1/4,-1	{ m'₀₁₀ \| 1/4 3/4 1/4 }
(1/2,1/2,0) + set click here to show and hide
49	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
50	y+3/4,-x+3/4,z+3/4,+1	{ 4^-₀₀₁ \| 3/4 3/4 3/4 }
51	-y+3/4,x+3/4,z+3/4,+1	{ 4⁺₀₀₁ \| 3/4 3/4 3/4 }
52	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
53	-x+3/4,-y+1/4,-z+1/4,+1	{ -1 \| 3/4 1/4 1/4 }
54	-y+1/2,x,-z+1/2,+1	{ -4^-₀₀₁ \| 1/2 0 1/2 }
55	y+1/2,-x,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 0 1/2 }
56	x+3/4,y+1/4,-z+1/4,+1	{ m₀₀₁ \| 3/4 1/4 1/4 }
57	y+1/4,x+3/4,-z+1/4,-1	{ 2'₁₁₀ \| 1/4 3/4 1/4 }
58	-y+1/4,-x+3/4,-z+1/4,-1	{ 2'_1-10 \| 1/4 3/4 1/4 }
59	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
60	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
61	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
62	y+1/2,x+1/2,z,-1	{ m'_1-10 \| 1/2 1/2 0 }
63	-x+1/4,y+1/4,z+3/4,-1	{ m'₁₀₀ \| 1/4 1/4 3/4 }
64	x+1/4,-y+1/4,z+3/4,-1	{ m'₀₁₀ \| 1/4 1/4 3/4 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	y,-x,z,+1	4^-₀₀₁
3	-y,x,z,+1	4⁺₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-y,x,-z,+1	-4^-₀₀₁
7	y,-x,-z,+1	-4⁺₀₀₁
8	x,y,-z,+1	m₀₀₁
9	y,x,-z,-1	2'₁₁₀
10	-y,-x,-z,-1	2'_1-10
11	x,-y,-z,-1	2'₁₀₀
12	-x,y,-z,-1	2'₀₁₀
13	-y,-x,z,-1	m'₁₁₀
14	y,x,z,-1	m'_1-10
15	-x,y,z,-1	m'₁₀₀
16	x,-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	8	0,0,m_z	0.0	0.0	3.20(7)	3.20
Fe2	Fe	0.37500	0.37500	0.37500	16	m_x,m_x,m_z	0.0	0.0	-3.19(5)	3.19

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
S1	S	0.1299	0.1299	0.1299	32

[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	0,0,m_z	0.00000	0.00000	3.20000
2	0.25000	0.25000	0.75000	0,0,m_z	0.00000	0.00000	3.20000
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	3.20000
4	0.25000	0.75000	0.25000	0,0,m_z	0.00000	0.00000	3.20000
(1/2,0,1/2) + set click here to show and hide
5	0.50000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	3.20000
6	0.75000	0.25000	0.25000	0,0,m_z	0.00000	0.00000	3.20000
(1/2,1/2,0) + set click here to show and hide
7	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	3.20000
8	0.75000	0.75000	0.75000	0,0,m_z	0.00000	0.00000	3.20000

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	0.37500	0.37500	0.37500	m_x,m_x,m_z	0.00000	0.00000	-3.19000
2	0.62500	0.87500	0.12500	m_x,-m_x,m_z	0.00000	0.00000	-3.19000
3	0.87500	0.62500	0.12500	-m_x,m_x,m_z	0.00000	0.00000	-3.19000
4	0.12500	0.12500	0.37500	-m_x,-m_x,m_z	0.00000	0.00000	-3.19000
(0,1/2,1/2) + set click here to show and hide
5	0.37500	0.87500	0.87500	m_x,m_x,m_z	0.00000	0.00000	-3.19000
6	0.62500	0.37500	0.62500	m_x,-m_x,m_z	0.00000	0.00000	-3.19000
7	0.87500	0.12500	0.62500	-m_x,m_x,m_z	0.00000	0.00000	-3.19000
8	0.12500	0.62500	0.87500	-m_x,-m_x,m_z	0.00000	0.00000	-3.19000
(1/2,0,1/2) + set click here to show and hide
9	0.87500	0.37500	0.87500	m_x,m_x,m_z	0.00000	0.00000	-3.19000
10	0.12500	0.87500	0.62500	m_x,-m_x,m_z	0.00000	0.00000	-3.19000
11	0.37500	0.62500	0.62500	-m_x,m_x,m_z	0.00000	0.00000	-3.19000
12	0.62500	0.12500	0.87500	-m_x,-m_x,m_z	0.00000	0.00000	-3.19000
(1/2,1/2,0) + set click here to show and hide
13	0.87500	0.87500	0.37500	m_x,m_x,m_z	0.00000	0.00000	-3.19000
14	0.12500	0.37500	0.12500	m_x,-m_x,m_z	0.00000	0.00000	-3.19000
15	0.37500	0.12500	0.12500	-m_x,m_x,m_z	0.00000	0.00000	-3.19000
16	0.62500	0.62500	0.37500	-m_x,-m_x,m_z	0.00000	0.00000	-3.19000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom S1:

Atom	x	y	z
1	0.12990	0.12990	0.12990
2	0.37990	0.12010	0.87990
3	0.12010	0.37990	0.87990
4	0.37010	0.37010	0.12990
5	0.12010	0.62010	0.12010
6	0.87010	0.62990	0.37010
7	0.12990	0.37010	0.37010
8	0.37990	0.87990	0.12010
(0,1/2,1/2) + set click here to show and hide
9	0.12990	0.62990	0.62990
10	0.37990	0.62010	0.37990
11	0.12010	0.87990	0.37990
12	0.37010	0.87010	0.62990
13	0.12010	0.12010	0.62010
14	0.87010	0.12990	0.87010
15	0.12990	0.87010	0.87010
16	0.37990	0.37990	0.62010
(1/2,0,1/2) + set click here to show and hide
17	0.62990	0.12990	0.62990
18	0.87990	0.12010	0.37990
19	0.62010	0.37990	0.37990
20	0.87010	0.37010	0.62990
21	0.62010	0.62010	0.62010
22	0.37010	0.62990	0.87010
23	0.62990	0.37010	0.87010
24	0.87990	0.87990	0.62010
(1/2,1/2,0) + set click here to show and hide
25	0.62990	0.62990	0.12990
26	0.87990	0.62010	0.87990
27	0.62010	0.87990	0.87990
28	0.87010	0.87010	0.12990
29	0.62010	0.12010	0.12010
30	0.37010	0.12990	0.37010
31	0.62990	0.87010	0.37010
32	0.87990	0.37990	0.12010

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	8	0,0,m_z	0.0	0.0	3.20(7)	3.20
Fe2	Fe	0.37500	0.37500	0.37500	16	m_x,m_x,m_z	0.0	0.0	-3.19(5)	3.19

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM4+	3	3	special	primary	4

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

Fe₃S₄ (#0.1052)

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

Fe3S4 (#0.1052)

Fe₃S₄ (#0.1052)