MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

a	b	c
1	0	0	a_p
0	1	0	b_p
0	0	1	c_p

origin shift
0	a_p
0	b_p
0	c_p

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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+1/4,-z,y-1/2,+1	{ 4⁺₁₀₀ \| 1/4 0 -1/2 }
3	x+1/2,-y-1/2,-z-1/2,+1	{ 2₁₀₀ \| 1/2 -1/2 -1/2 }
4	x+3/4,z-1/2,-y,+1	{ 4^-₁₀₀ \| 3/4 -1/2 0 }
5	-x+1/4,y-1/2,-z,+1	{ 2₀₁₀ \| 1/4 -1/2 0 }
6	-x,-z-1/2,-y-1/2,+1	{ 2_01-1 \| 0 -1/2 -1/2 }
7	-x+3/4,-y,z-1/2,+1	{ 2₀₀₁ \| 3/4 0 -1/2 }
8	-x+1/2,z,y,+1	{ 2₀₁₁ \| 1/2 0 0 }
9	-x+1/4,-y,-z-1/2,+1	{ -1 \| 1/4 0 -1/2 }
10	-x,z,-y,+1	{ -4⁺₁₀₀ \| 0 }
11	-x+3/4,y-1/2,z,+1	{ m₁₀₀ \| 3/4 -1/2 0 }
12	-x+1/2,-z-1/2,y-1/2,+1	{ -4^-₁₀₀ \| 1/2 -1/2 -1/2 }
13	x,-y-1/2,z-1/2,+1	{ m₀₁₀ \| 0 -1/2 -1/2 }
14	x+1/4,z-1/2,y,+1	{ m_01-1 \| 1/4 -1/2 0 }
15	x+1/2,y,-z,+1	{ m₀₀₁ \| 1/2 0 0 }
16	x+3/4,-z,-y-1/2,+1	{ m₀₁₁ \| 3/4 0 -1/2 }
(1/4,0,1/2) + set click here to show and hide
17	x+1/4,-z,y+1/2,+1	{ 4⁺₁₀₀ \| 1/4 0 1/2 }
18	x+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
19	x+3/4,z+1/2,-y,+1	{ 4^-₁₀₀ \| 3/4 1/2 0 }
20	-x+1/4,y+1/2,-z,+1	{ 2₀₁₀ \| 1/4 1/2 0 }
21	-x,-z+1/2,-y+1/2,+1	{ 2_01-1 \| 0 1/2 1/2 }
22	-x+3/4,-y,z+1/2,+1	{ 2₀₀₁ \| 3/4 0 1/2 }
23	-x+1/4,-y,-z+1/2,+1	{ -1 \| 1/4 0 1/2 }
24	-x+3/4,y+1/2,z,+1	{ m₁₀₀ \| 3/4 1/2 0 }
25	-x+1/2,-z+1/2,y+1/2,+1	{ -4^-₁₀₀ \| 1/2 1/2 1/2 }
26	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
27	x+1/4,z+1/2,y,+1	{ m_01-1 \| 1/4 1/2 0 }
28	x+3/4,-z,-y+1/2,+1	{ m₀₁₁ \| 3/4 0 1/2 }
29	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
30	x+3/4,-z+1/2,y,+1	{ 4⁺₁₀₀ \| 3/4 1/2 0 }
31	x,-y,-z,+1	{ 2₁₀₀ \| 0 }
32	x+1/4,z,-y+1/2,+1	{ 4^-₁₀₀ \| 1/4 0 1/2 }
(3/4,0,1/2) + set click here to show and hide
33	-x+3/4,y,-z+1/2,+1	{ 2₀₁₀ \| 3/4 0 1/2 }
34	-x+1/2,-z,-y,+1	{ 2_01-1 \| 1/2 0 0 }
35	-x+1/4,-y+1/2,z,+1	{ 2₀₀₁ \| 1/4 1/2 0 }
36	-x,z+1/2,y+1/2,+1	{ 2₀₁₁ \| 0 1/2 1/2 }
37	-x+3/4,-y+1/2,-z,+1	{ -1 \| 3/4 1/2 0 }
38	-x+1/2,z+1/2,-y+1/2,+1	{ -4⁺₁₀₀ \| 1/2 1/2 1/2 }
39	-x+1/4,y,z+1/2,+1	{ m₁₀₀ \| 1/4 0 1/2 }
40	-x,-z,y,+1	{ -4^-₁₀₀ \| 0 }
41	x+1/2,-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
42	x+3/4,z,y+1/2,+1	{ m_01-1 \| 3/4 0 1/2 }
43	x,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 0 1/2 1/2 }
44	x+1/4,-z+1/2,-y,+1	{ m₀₁₁ \| 1/4 1/2 0 }
45	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
46	x+3/4,-z,y+1/2,-1	{ 4'⁺₁₀₀ \| 3/4 0 1/2 }
47	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
48	x+1/4,z+1/2,-y,-1	{ 4'^-₁₀₀ \| 1/4 1/2 0 }
(3/4,1/2,0)' + set click here to show and hide
49	-x+3/4,y+1/2,-z,-1	{ 2'₀₁₀ \| 3/4 1/2 0 }
50	-x+1/2,-z+1/2,-y+1/2,-1	{ 2'_01-1 \| 1/2 1/2 1/2 }
51	-x+1/4,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/4 0 1/2 }
52	-x,z,y,-1	{ 2'₀₁₁ \| 0 }
53	-x+3/4,-y,-z+1/2,-1	{ -1' \| 3/4 0 1/2 }
54	-x+1/2,z,-y,-1	{ -4'⁺₁₀₀ \| 1/2 0 0 }
55	-x+1/4,y+1/2,z,-1	{ m'₁₀₀ \| 1/4 1/2 0 }
56	-x,-z+1/2,y+1/2,-1	{ -4'^-₁₀₀ \| 0 1/2 1/2 }
57	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
58	x+3/4,z+1/2,y,-1	{ m'_01-1 \| 3/4 1/2 0 }
59	x,y,-z,-1	{ m'₀₀₁ \| 0 }
60	x+1/4,-z,-y+1/2,-1	{ m'₀₁₁ \| 1/4 0 1/2 }
61	x,y+1/2,z+1/2,-1	{ 1' \| 0 1/2 1/2 }
62	x+1/4,-z+1/2,y,-1	{ 4'⁺₁₀₀ \| 1/4 1/2 0 }
63	x+1/2,-y,-z,-1	{ 2'₁₀₀ \| 1/2 0 0 }
64	x+3/4,z,-y+1/2,-1	{ 4'^-₁₀₀ \| 3/4 0 1/2 }
(1/4,0,1/2)' + set click here to show and hide
65	-x+1/4,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/4 0 1/2 }
66	-x,-z,-y,-1	{ 2'_01-1 \| 0 }
67	-x+3/4,-y+1/2,z,-1	{ 2'₀₀₁ \| 3/4 1/2 0 }
68	-x+1/2,z+1/2,y+1/2,-1	{ 2'₀₁₁ \| 1/2 1/2 1/2 }
69	-x+1/4,-y+1/2,-z,-1	{ -1' \| 1/4 1/2 0 }
70	-x,z+1/2,-y+1/2,-1	{ -4'⁺₁₀₀ \| 0 1/2 1/2 }
71	-x+3/4,y,z+1/2,-1	{ m'₁₀₀ \| 3/4 0 1/2 }
72	-x+1/2,-z,y,-1	{ -4'^-₁₀₀ \| 1/2 0 0 }
73	x,-y,z,-1	{ m'₀₁₀ \| 0 }
74	x+1/4,z,y+1/2,-1	{ m'_01-1 \| 1/4 0 1/2 }
75	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }
76	x+3/4,-z+1/2,-y,-1	{ m'₀₁₁ \| 3/4 1/2 0 }

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

a_s	b_s	c_s
0	0	2	a
0	1	0	b
1	0	0	c

origin shift
-1/8	a
1/4	b
0	c

[Hide]

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,-z,y,+1	4⁺₁₀₀
3	x,-y,-z,+1	2₁₀₀
4	x,z,-y,+1	4^-₁₀₀
5	-x,y,-z,+1	2₀₁₀
6	-x,-z,-y,+1	2_01-1
7	-x,-y,z,+1	2₀₀₁
8	-x,z,y,+1	2₀₁₁
9	-x,-y,-z,+1	-1
10	-x,z,-y,+1	-4⁺₁₀₀
11	-x,y,z,+1	m₁₀₀
12	-x,-z,y,+1	-4^-₁₀₀
13	x,-y,z,+1	m₀₁₀
14	x,z,y,+1	m_01-1
15	x,y,-z,+1	m₀₀₁
16	x,-z,-y,+1	m₀₁₁
1' + set click here to show and hide
17	x,y,z,-1	1'
18	x,-z,y,-1	4'⁺₁₀₀
19	x,-y,-z,-1	2'₁₀₀
20	x,z,-y,-1	4'^-₁₀₀
21	-x,y,-z,-1	2'₀₁₀
22	-x,-z,-y,-1	2'_01-1
23	-x,-y,z,-1	2'₀₀₁
24	-x,z,y,-1	2'₀₁₁
25	-x,-y,-z,-1	-1'
26	-x,z,-y,-1	-4'⁺₁₀₀
27	-x,y,z,-1	m'₁₀₀
28	-x,-z,y,-1	-4'^-₁₀₀
29	x,-y,z,-1	m'₀₁₀
30	x,z,y,-1	m'_01-1
31	x,y,-z,-1	m'₀₀₁
32	x,-z,-y,-1	m'₀₁₁

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0	0	0	8	m_x,0,0	3.40(2)	0.0	0.0	3.40

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Na1	Na	0.25	0.5	0.5	8
Cs1	Cs	0.125	0.25	0.25	16
Cl1	Cl	0.116295(40)	0	0	16
Cl2	Cl	0	0.23259(8)	0	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
1	0.00000	0.00000	0.00000	m_x,0,0	3.40000
2	0.25000	0.00000	0.50000	m_x,0,0	3.40000
3	0.50000	0.50000	0.50000	m_x,0,0	3.40000
4	0.75000	0.50000	0.00000	m_x,0,0	3.40000
5	0.50000	0.00000	0.00000	-m_x,0,0	-3.40000
6	0.75000	0.00000	0.50000	-m_x,0,0	-3.40000
7	0.00000	0.50000	0.50000	-m_x,0,0	-3.40000
8	0.25000	0.50000	0.00000	-m_x,0,0	-3.40000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Na1:

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

Set of atoms in the unit cell related by symmetry with the atom Cs1:

Atom	x	y	z
1	0.12500	0.25000	0.25000
2	0.37500	0.75000	0.75000
3	0.12500	0.75000	0.25000
4	0.87500	0.25000	0.75000
5	0.62500	0.75000	0.75000
6	0.87500	0.25000	0.25000
7	0.62500	0.25000	0.75000
8	0.37500	0.75000	0.25000
9	0.62500	0.25000	0.25000
10	0.87500	0.75000	0.75000
11	0.62500	0.75000	0.25000
12	0.37500	0.25000	0.75000
13	0.12500	0.75000	0.75000
14	0.37500	0.25000	0.25000
15	0.12500	0.25000	0.75000
16	0.87500	0.75000	0.25000

Set of atoms in the unit cell related by symmetry with the atom Cl1:

Atom	x	y	z
1	0.11629	0.00000	0.00000
2	0.36629	0.00000	0.50000
3	0.13371	0.50000	0.00000
4	0.88370	0.50000	0.50000
5	0.61630	0.50000	0.50000
6	0.86630	0.50000	0.00000
7	0.63371	0.00000	0.50000
8	0.38371	0.00000	0.00000
9	0.61630	0.00000	0.00000
10	0.86630	0.00000	0.50000
11	0.63371	0.50000	0.00000
12	0.38371	0.50000	0.50000
13	0.11630	0.50000	0.50000
14	0.36630	0.50000	0.00000
15	0.13371	0.00000	0.50000
16	0.88371	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the atom Cl2:

Atom	x	y	z
1	0.00000	0.23259	0.00000
2	0.25000	0.00000	0.73259
3	0.50000	0.26741	0.50000
4	0.75000	0.50000	0.76741
5	0.25000	0.73259	0.00000
6	0.00000	0.50000	0.26741
7	0.75000	0.76741	0.50000
8	0.50000	0.00000	0.23259
9	0.50000	0.73259	0.50000
10	0.75000	0.50000	0.23259
11	0.00000	0.76741	0.00000
12	0.25000	0.00000	0.26741
13	0.75000	0.23259	0.50000
14	0.50000	0.00000	0.76741
15	0.25000	0.26741	0.00000
16	0.00000	0.50000	0.73259
17	0.50000	0.23259	0.00000
18	0.75000	0.00000	0.73259
19	0.00000	0.26741	0.50000
20	0.25000	0.50000	0.76741
21	0.75000	0.73259	0.00000
22	0.50000	0.50000	0.26741
23	0.25000	0.76741	0.50000
24	0.00000	0.00000	0.23259
25	0.00000	0.73259	0.50000
26	0.25000	0.50000	0.23259
27	0.50000	0.76741	0.00000
28	0.75000	0.00000	0.26741
29	0.25000	0.23259	0.50000
30	0.00000	0.00000	0.76741
31	0.75000	0.26741	0.00000
32	0.50000	0.50000	0.73259

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0	0	0	8	m_x,0,0	3.40(2)	0.0	0.0	3.40

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

label	dim. full irrep	dim. small irrep	direction	action
mW3	6	2	special	primary

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

Cs₂NaFeCl₆ (#1.899)

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

Cs2NaFeCl6 (#1.899)

Cs₂NaFeCl₆ (#1.899)