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+1/2,z+3/4,+1	{ 4^-₀₀₁ \| 1/4 1/2 3/4 }
3	-y+1/2,x+1/4,z+3/4,+1	{ 4⁺₀₀₁ \| 1/2 1/4 3/4 }
4	-x+3/4,-y+3/4,z,+1	{ 2₀₀₁ \| 3/4 3/4 0 }
5	-x+1/2,-y,-z+1/2,+1	{ -1 \| 1/2 0 1/2 }
6	-y+1/4,x+1/2,-z+3/4,+1	{ -4^-₀₀₁ \| 1/4 1/2 3/4 }
7	y,-x+3/4,-z+3/4,+1	{ -4⁺₀₀₁ \| 0 3/4 3/4 }
8	x+1/4,y+3/4,-z+1/2,+1	{ m₀₀₁ \| 1/4 3/4 1/2 }
9	y+3/4,x+1/4,-z+1/2,-1	{ 2'₁₁₀ \| 3/4 1/4 1/2 }
10	-y,-x+1/2,-z+1/2,-1	{ 2'_1-10 \| 0 1/2 1/2 }
11	x+1/2,-y+1/4,-z+3/4,-1	{ 2'₁₀₀ \| 1/2 1/4 3/4 }
12	-x+3/4,y,-z+3/4,-1	{ 2'₀₁₀ \| 3/4 0 3/4 }
13	-y+3/4,-x+3/4,z,-1	{ m'₁₁₀ \| 3/4 3/4 0 }
14	y,x,z,-1	{ m'_1-10 \| 0 }
15	-x,y+3/4,z+3/4,-1	{ m'₁₀₀ \| 0 3/4 3/4 }
16	x+3/4,-y,z+3/4,-1	{ m'₀₁₀ \| 3/4 0 3/4 }
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17	x,y+1/2,z+1/2,+1	{ 1 \| 0 1/2 1/2 }
18	y+1/4,-x,z+1/4,+1	{ 4^-₀₀₁ \| 1/4 0 1/4 }
19	-y+1/2,x+3/4,z+1/4,+1	{ 4⁺₀₀₁ \| 1/2 3/4 1/4 }
20	-x+3/4,-y+1/4,z+1/2,+1	{ 2₀₀₁ \| 3/4 1/4 1/2 }
21	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
22	-y+1/4,x,-z+1/4,+1	{ -4^-₀₀₁ \| 1/4 0 1/4 }
23	y,-x+1/4,-z+1/4,+1	{ -4⁺₀₀₁ \| 0 1/4 1/4 }
24	x+1/4,y+1/4,-z,+1	{ m₀₀₁ \| 1/4 1/4 0 }
25	y+3/4,x+3/4,-z,-1	{ 2'₁₁₀ \| 3/4 3/4 0 }
26	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
27	x+1/2,-y+3/4,-z+1/4,-1	{ 2'₁₀₀ \| 1/2 3/4 1/4 }
28	-x+3/4,y+1/2,-z+1/4,-1	{ 2'₀₁₀ \| 3/4 1/2 1/4 }
29	-y+3/4,-x+1/4,z+1/2,-1	{ m'₁₁₀ \| 3/4 1/4 1/2 }
30	y,x+1/2,z+1/2,-1	{ m'_1-10 \| 0 1/2 1/2 }
31	-x,y+1/4,z+1/4,-1	{ m'₁₀₀ \| 0 1/4 1/4 }
32	x+3/4,-y+1/2,z+1/4,-1	{ m'₀₁₀ \| 3/4 1/2 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+1/2,z+1/4,+1	{ 4^-₀₀₁ \| 3/4 1/2 1/4 }
35	-y,x+1/4,z+1/4,+1	{ 4⁺₀₀₁ \| 0 1/4 1/4 }
36	-x+1/4,-y+3/4,z+1/2,+1	{ 2₀₀₁ \| 1/4 3/4 1/2 }
37	-x,-y,-z,+1	{ -1 \| 0 }
38	-y+3/4,x+1/2,-z+1/4,+1	{ -4^-₀₀₁ \| 3/4 1/2 1/4 }
39	y+1/2,-x+3/4,-z+1/4,+1	{ -4⁺₀₀₁ \| 1/2 3/4 1/4 }
40	x+3/4,y+3/4,-z,+1	{ m₀₀₁ \| 3/4 3/4 0 }
41	y+1/4,x+1/4,-z,-1	{ 2'₁₁₀ \| 1/4 1/4 0 }
42	-y+1/2,-x+1/2,-z,-1	{ 2'_1-10 \| 1/2 1/2 0 }
43	x,-y+1/4,-z+1/4,-1	{ 2'₁₀₀ \| 0 1/4 1/4 }
44	-x+1/4,y,-z+1/4,-1	{ 2'₀₁₀ \| 1/4 0 1/4 }
45	-y+1/4,-x+3/4,z+1/2,-1	{ m'₁₁₀ \| 1/4 3/4 1/2 }
46	y+1/2,x,z+1/2,-1	{ m'_1-10 \| 1/2 0 1/2 }
47	-x+1/2,y+3/4,z+1/4,-1	{ m'₁₀₀ \| 1/2 3/4 1/4 }
48	x+1/4,-y,z+1/4,-1	{ m'₀₁₀ \| 1/4 0 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,z+3/4,+1	{ 4^-₀₀₁ \| 3/4 0 3/4 }
51	-y,x+3/4,z+3/4,+1	{ 4⁺₀₀₁ \| 0 3/4 3/4 }
52	-x+1/4,-y+1/4,z,+1	{ 2₀₀₁ \| 1/4 1/4 0 }
53	-x,-y+1/2,-z+1/2,+1	{ -1 \| 0 1/2 1/2 }
54	-y+3/4,x,-z+3/4,+1	{ -4^-₀₀₁ \| 3/4 0 3/4 }
55	y+1/2,-x+1/4,-z+3/4,+1	{ -4⁺₀₀₁ \| 1/2 1/4 3/4 }
56	x+3/4,y+1/4,-z+1/2,+1	{ m₀₀₁ \| 3/4 1/4 1/2 }
57	y+1/4,x+3/4,-z+1/2,-1	{ 2'₁₁₀ \| 1/4 3/4 1/2 }
58	-y+1/2,-x,-z+1/2,-1	{ 2'_1-10 \| 1/2 0 1/2 }
59	x,-y+3/4,-z+3/4,-1	{ 2'₁₀₀ \| 0 3/4 3/4 }
60	-x+1/4,y+1/2,-z+3/4,-1	{ 2'₀₁₀ \| 1/4 1/2 3/4 }
61	-y+1/4,-x+1/4,z,-1	{ m'₁₁₀ \| 1/4 1/4 0 }
62	y+1/2,x+1/2,z,-1	{ m'_1-10 \| 1/2 1/2 0 }
63	-x+1/2,y+1/4,z+3/4,-1	{ m'₁₀₀ \| 1/2 1/4 3/4 }
64	x+1/4,-y+1/2,z+3/4,-1	{ m'₀₁₀ \| 1/4 1/2 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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.12500	0.12500	0.12500	0.81	8	0,0,m_z	0.0	0.0	-3.9	3.90
Fe2	Fe	0.50000	0.50000	0.50000	0.095	16	m_x,m_x,m_z	0.0	0.0	1.4	1.40

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Li1	Li	0.12500	0.12500	0.12500	0.19	8
Li2	Li	0.50000	0.50000	0.50000	0.155	16
Cr1	Cr	0.50000	0.50000	0.50000	0.75	16
O1	O	0.25860	0.25860	0.25860	1.	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	0.12500	0.12500	0.12500	0,0,m_z	0.00000	0.00000	-3.90000
2	0.37500	0.37500	0.87500	0,0,m_z	0.00000	0.00000	-3.90000
(0,1/2,1/2) + set click here to show and hide
3	0.12500	0.62500	0.62500	0,0,m_z	0.00000	0.00000	-3.90000
4	0.37500	0.87500	0.37500	0,0,m_z	0.00000	0.00000	-3.90000
(1/2,0,1/2) + set click here to show and hide
5	0.62500	0.12500	0.62500	0,0,m_z	0.00000	0.00000	-3.90000
6	0.87500	0.37500	0.37500	0,0,m_z	0.00000	0.00000	-3.90000
(1/2,1/2,0) + set click here to show and hide
7	0.62500	0.62500	0.12500	0,0,m_z	0.00000	0.00000	-3.90000
8	0.87500	0.87500	0.87500	0,0,m_z	0.00000	0.00000	-3.90000

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	0.50000	0.50000	0.50000	m_x,m_x,m_z	0.00000	0.00000	1.40000
2	0.75000	0.00000	0.25000	m_x,-m_x,m_z	0.00000	0.00000	1.40000
3	0.00000	0.75000	0.25000	-m_x,m_x,m_z	0.00000	0.00000	1.40000
4	0.25000	0.25000	0.50000	-m_x,-m_x,m_z	0.00000	0.00000	1.40000
(0,1/2,1/2) + set click here to show and hide
5	0.50000	0.00000	0.00000	m_x,m_x,m_z	0.00000	0.00000	1.40000
6	0.75000	0.50000	0.75000	m_x,-m_x,m_z	0.00000	0.00000	1.40000
7	0.00000	0.25000	0.75000	-m_x,m_x,m_z	0.00000	0.00000	1.40000
8	0.25000	0.75000	0.00000	-m_x,-m_x,m_z	0.00000	0.00000	1.40000
(1/2,0,1/2) + set click here to show and hide
9	0.00000	0.50000	0.00000	m_x,m_x,m_z	0.00000	0.00000	1.40000
10	0.25000	0.00000	0.75000	m_x,-m_x,m_z	0.00000	0.00000	1.40000
11	0.50000	0.75000	0.75000	-m_x,m_x,m_z	0.00000	0.00000	1.40000
12	0.75000	0.25000	0.00000	-m_x,-m_x,m_z	0.00000	0.00000	1.40000
(1/2,1/2,0) + set click here to show and hide
13	0.00000	0.00000	0.50000	m_x,m_x,m_z	0.00000	0.00000	1.40000
14	0.25000	0.50000	0.25000	m_x,-m_x,m_z	0.00000	0.00000	1.40000
15	0.50000	0.25000	0.25000	-m_x,m_x,m_z	0.00000	0.00000	1.40000
16	0.75000	0.75000	0.50000	-m_x,-m_x,m_z	0.00000	0.00000	1.40000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Li1:

Atom	x	y	z
1	0.12500	0.12500	0.12500
2	0.37500	0.37500	0.87500
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3	0.12500	0.62500	0.62500
4	0.37500	0.87500	0.37500
(1/2,0,1/2) + set click here to show and hide
5	0.62500	0.12500	0.62500
6	0.87500	0.37500	0.37500
(1/2,1/2,0) + set click here to show and hide
7	0.62500	0.62500	0.12500
8	0.87500	0.87500	0.87500

Set of atoms in the unit cell related by symmetry with the atom Li2:

Atom	x	y	z
1	0.50000	0.50000	0.50000
2	0.75000	0.00000	0.25000
3	0.00000	0.75000	0.25000
4	0.25000	0.25000	0.50000
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5	0.50000	0.00000	0.00000
6	0.75000	0.50000	0.75000
7	0.00000	0.25000	0.75000
8	0.25000	0.75000	0.00000
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9	0.00000	0.50000	0.00000
10	0.25000	0.00000	0.75000
11	0.50000	0.75000	0.75000
12	0.75000	0.25000	0.00000
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13	0.00000	0.00000	0.50000
14	0.25000	0.50000	0.25000
15	0.50000	0.25000	0.25000
16	0.75000	0.75000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Cr1:

Atom	x	y	z
1	0.50000	0.50000	0.50000
2	0.75000	0.00000	0.25000
3	0.00000	0.75000	0.25000
4	0.25000	0.25000	0.50000
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5	0.50000	0.00000	0.00000
6	0.75000	0.50000	0.75000
7	0.00000	0.25000	0.75000
8	0.25000	0.75000	0.00000
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9	0.00000	0.50000	0.00000
10	0.25000	0.00000	0.75000
11	0.50000	0.75000	0.75000
12	0.75000	0.25000	0.00000
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13	0.00000	0.00000	0.50000
14	0.25000	0.50000	0.25000
15	0.50000	0.25000	0.25000
16	0.75000	0.75000	0.50000

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.25860	0.25860	0.25860
2	0.50860	0.24140	0.00860
3	0.24140	0.50860	0.00860
4	0.49140	0.49140	0.25860
5	0.24140	0.74140	0.24140
6	0.99140	0.75860	0.49140
7	0.25860	0.49140	0.49140
8	0.50860	0.00860	0.24140
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9	0.25860	0.75860	0.75860
10	0.50860	0.74140	0.50860
11	0.24140	0.00860	0.50860
12	0.49140	0.99140	0.75860
13	0.24140	0.24140	0.74140
14	0.99140	0.25860	0.99140
15	0.25860	0.99140	0.99140
16	0.50860	0.50860	0.74140
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17	0.75860	0.25860	0.75860
18	0.00860	0.24140	0.50860
19	0.74140	0.50860	0.50860
20	0.99140	0.49140	0.75860
21	0.74140	0.74140	0.74140
22	0.49140	0.75860	0.99140
23	0.75860	0.49140	0.99140
24	0.00860	0.00860	0.74140
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25	0.75860	0.75860	0.25860
26	0.00860	0.74140	0.00860
27	0.74140	0.00860	0.00860
28	0.99140	0.99140	0.25860
29	0.74140	0.24140	0.24140
30	0.49140	0.25860	0.49140
31	0.75860	0.99140	0.49140
32	0.00860	0.50860	0.24140

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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	0.12500	0.12500	0.12500	0.81	8	0,0,m_z	0.0	0.0	-3.9	3.90
Fe2	Fe	0.50000	0.50000	0.50000	0.095	16	m_x,m_x,m_z	0.0	0.0	1.4	1.40

[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	2

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

Li_0.5FeCr_1.5O₄ (#0.570)

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

Li0.5FeCr1.5O4 (#0.570)

Li_0.5FeCr_1.5O₄ (#0.570)