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+2/3,x-y+2/3,z,+1	{ 3⁺₀₀₁ \| 2/3 2/3 0 }
3	-x+y,-x+2/3,z,+1	{ 3^-₀₀₁ \| 0 2/3 0 }
4	-y+2/3,-x+2/3,z,+1	{ m₁₁₀ \| 2/3 2/3 0 }
5	x,x-y+2/3,z,+1	{ m₀₁₀ \| 0 2/3 0 }
6	-x+y,y,z,+1	{ m₁₀₀ \| 0 }
(1/3,2/3,0) + set click here to show and hide
7	x+1/3,y+2/3,z,+1	{ 1 \| 1/3 2/3 0 }
8	-y,x-y+1/3,z,+1	{ 3⁺₀₀₁ \| 0 1/3 0 }
9	-x+y+1/3,-x+1/3,z,+1	{ 3^-₀₀₁ \| 1/3 1/3 0 }
10	-y,-x+1/3,z,+1	{ m₁₁₀ \| 0 1/3 0 }
11	x+1/3,x-y+1/3,z,+1	{ m₀₁₀ \| 1/3 1/3 0 }
12	-x+y+1/3,y+2/3,z,+1	{ m₁₀₀ \| 1/3 2/3 0 }
(2/3,1/3,0) + set click here to show and hide
13	x+2/3,y+1/3,z,+1	{ 1 \| 2/3 1/3 0 }
14	-y+1/3,x-y,z,+1	{ 3⁺₀₀₁ \| 1/3 0 0 }
15	-x+y+2/3,-x,z,+1	{ 3^-₀₀₁ \| 2/3 0 0 }
16	-y+1/3,-x,z,+1	{ m₁₁₀ \| 1/3 0 0 }
17	x+2/3,x-y,z,+1	{ m₀₁₀ \| 2/3 0 0 }
18	-x+y+2/3,y+1/3,z,+1	{ m₁₀₀ \| 2/3 1/3 0 }
(0,0,1/2)' + set click here to show and hide
19	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
20	-y+2/3,x-y+2/3,z+1/2,-1	{ 3'⁺₀₀₁ \| 2/3 2/3 1/2 }
21	-x+y,-x+2/3,z+1/2,-1	{ 3'^-₀₀₁ \| 0 2/3 1/2 }
22	-y+2/3,-x+2/3,z+1/2,-1	{ m'₁₁₀ \| 2/3 2/3 1/2 }
23	x,x-y+2/3,z+1/2,-1	{ m'₀₁₀ \| 0 2/3 1/2 }
24	-x+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }
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25	x+1/3,y+2/3,z+1/2,-1	{ 1' \| 1/3 2/3 1/2 }
26	-y,x-y+1/3,z+1/2,-1	{ 3'⁺₀₀₁ \| 0 1/3 1/2 }
27	-x+y+1/3,-x+1/3,z+1/2,-1	{ 3'^-₀₀₁ \| 1/3 1/3 1/2 }
28	-y,-x+1/3,z+1/2,-1	{ m'₁₁₀ \| 0 1/3 1/2 }
29	x+1/3,x-y+1/3,z+1/2,-1	{ m'₀₁₀ \| 1/3 1/3 1/2 }
30	-x+y+1/3,y+2/3,z+1/2,-1	{ m'₁₀₀ \| 1/3 2/3 1/2 }
(2/3,1/3,1/2)' + set click here to show and hide
31	x+2/3,y+1/3,z+1/2,-1	{ 1' \| 2/3 1/3 1/2 }
32	-y+1/3,x-y,z+1/2,-1	{ 3'⁺₀₀₁ \| 1/3 0 1/2 }
33	-x+y+2/3,-x,z+1/2,-1	{ 3'^-₀₀₁ \| 2/3 0 1/2 }
34	-y+1/3,-x,z+1/2,-1	{ m'₁₁₀ \| 1/3 0 1/2 }
35	x+2/3,x-y,z+1/2,-1	{ m'₀₁₀ \| 2/3 0 1/2 }
36	-x+y+2/3,y+1/3,z+1/2,-1	{ m'₁₀₀ \| 2/3 1/3 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	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	-y,-x,z,+1	m₁₁₀
5	x,x-y,z,+1	m₀₁₀
6	-x+y,y,z,+1	m₁₀₀
1' + set click here to show and hide
7	x,y,z,-1	1'
8	-y,x-y,z,-1	3'⁺₀₀₁
9	-x+y,-x,z,-1	3'^-₀₀₁
10	-y,-x,z,-1	m'₁₁₀
11	x,x-y,z,-1	m'₀₁₀
12	-x+y,y,z,-1	m'₁₀₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.25000	18	m_x,0,0	1.86(6)	0.0	0.0	1.86

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ba1_1	Ba	0.11111	0.22222	0.33095	18
Ba1_2	Ba	0.22222	0.11111	0.66905	12
Ba1_3	Ba	0.22222	0.44444	0.66905	6
Ba2	Ba	0.00000	0.00000	0.00000	18
Ta1_1	Ta	0.11111	0.22222	0.08625	18
Ta1_2	Ta	0.22222	0.11111	0.91375	12
Ta1_3	Ta	0.22222	0.44444	0.91375	6
O1_1	O	0.16667	0.00000	0.00000	36
O1_2	O	0.16667	0.33333	0.00000	18
O2_1	O	0.05730	0.94270	0.16115	36
O2_2	O	0.05730	0.11460	0.16115	18
O2_3	O	0.94270	0.05730	0.83885	36
O2_4	O	0.94270	0.88540	0.83885	18

[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 Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	m_x,0,0	1.86000	0.00000	0.00000
2	0.66667	0.66667	0.25000	0,m_x,0	0.00000	1.86000	0.00000
3	0.00000	0.66667	0.25000	-m_x,-m_x,0	-1.86000	-1.86000	0.00000
(1/3,2/3,0) + set click here to show and hide
4	0.33333	0.66667	0.25000	m_x,0,0	1.86000	0.00000	0.00000
5	0.00000	0.33333	0.25000	0,m_x,0	0.00000	1.86000	0.00000
6	0.33333	0.33333	0.25000	-m_x,-m_x,0	-1.86000	-1.86000	0.00000
(2/3,1/3,0) + set click here to show and hide
7	0.66667	0.33333	0.25000	m_x,0,0	1.86000	0.00000	0.00000
8	0.33333	0.00000	0.25000	0,m_x,0	0.00000	1.86000	0.00000
9	0.66667	0.00000	0.25000	-m_x,-m_x,0	-1.86000	-1.86000	0.00000
(0,0,1/2)' + set click here to show and hide
10	0.00000	0.00000	0.75000	-m_x,0,0	-1.86000	0.00000	0.00000
11	0.66667	0.66667	0.75000	0,-m_x,0	0.00000	-1.86000	0.00000
12	0.00000	0.66667	0.75000	m_x,m_x,0	1.86000	1.86000	0.00000
(1/3,2/3,1/2)' + set click here to show and hide
13	0.33333	0.66667	0.75000	-m_x,0,0	-1.86000	0.00000	0.00000
14	0.00000	0.33333	0.75000	0,-m_x,0	0.00000	-1.86000	0.00000
15	0.33333	0.33333	0.75000	m_x,m_x,0	1.86000	1.86000	0.00000
(2/3,1/3,1/2)' + set click here to show and hide
16	0.66667	0.33333	0.75000	-m_x,0,0	-1.86000	0.00000	0.00000
17	0.33333	0.00000	0.75000	0,-m_x,0	0.00000	-1.86000	0.00000
18	0.66667	0.00000	0.75000	m_x,m_x,0	1.86000	1.86000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ba1_1:

Atom	x	y	z
1	0.11111	0.22222	0.33095
2	0.44445	0.55556	0.33095
3	0.11111	0.55556	0.33095
(1/3,2/3,0) + set click here to show and hide
4	0.44444	0.88889	0.33095
5	0.77778	0.22222	0.33095
6	0.44444	0.22222	0.33095
(2/3,1/3,0) + set click here to show and hide
7	0.77778	0.55555	0.33095
8	0.11111	0.88889	0.33095
9	0.77778	0.88889	0.33095
(0,0,1/2)' + set click here to show and hide
10	0.11111	0.22222	0.83095
11	0.44445	0.55556	0.83095
12	0.11111	0.55556	0.83095
(1/3,2/3,1/2)' + set click here to show and hide
13	0.44444	0.88889	0.83095
14	0.77778	0.22222	0.83095
15	0.44444	0.22222	0.83095
(2/3,1/3,1/2)' + set click here to show and hide
16	0.77778	0.55555	0.83095
17	0.11111	0.88889	0.83095
18	0.77778	0.88889	0.83095

Set of atoms in the unit cell related by symmetry with the atom Ba1_2:

Atom	x	y	z
1	0.22222	0.11111	0.66905
2	0.55556	0.44445	0.66905
(1/3,2/3,0) + set click here to show and hide
3	0.55555	0.77778	0.66905
4	0.88889	0.11111	0.66905
(2/3,1/3,0) + set click here to show and hide
5	0.88889	0.44444	0.66905
6	0.22222	0.77778	0.66905
(0,0,1/2)' + set click here to show and hide
7	0.22222	0.11111	0.16905
8	0.55556	0.44445	0.16905
(1/3,2/3,1/2)' + set click here to show and hide
9	0.55555	0.77778	0.16905
10	0.88889	0.11111	0.16905
(2/3,1/3,1/2)' + set click here to show and hide
11	0.88889	0.44444	0.16905
12	0.22222	0.77778	0.16905

Set of atoms in the unit cell related by symmetry with the atom Ba1_3:

Atom	x	y	z
1	0.22222	0.44444	0.66905
(1/3,2/3,0) + set click here to show and hide
2	0.55555	0.11111	0.66905
(2/3,1/3,0) + set click here to show and hide
3	0.88889	0.77777	0.66905
(0,0,1/2)' + set click here to show and hide
4	0.22222	0.44444	0.16905
(1/3,2/3,1/2)' + set click here to show and hide
5	0.55555	0.11111	0.16905
(2/3,1/3,1/2)' + set click here to show and hide
6	0.88889	0.77777	0.16905

Set of atoms in the unit cell related by symmetry with the atom Ba2:

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.66667	0.66667	0.00000
3	0.00000	0.66667	0.00000
(1/3,2/3,0) + set click here to show and hide
4	0.33333	0.66667	0.00000
5	0.00000	0.33333	0.00000
6	0.33333	0.33333	0.00000
(2/3,1/3,0) + set click here to show and hide
7	0.66667	0.33333	0.00000
8	0.33333	0.00000	0.00000
9	0.66667	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
10	0.00000	0.00000	0.50000
11	0.66667	0.66667	0.50000
12	0.00000	0.66667	0.50000
(1/3,2/3,1/2)' + set click here to show and hide
13	0.33333	0.66667	0.50000
14	0.00000	0.33333	0.50000
15	0.33333	0.33333	0.50000
(2/3,1/3,1/2)' + set click here to show and hide
16	0.66667	0.33333	0.50000
17	0.33333	0.00000	0.50000
18	0.66667	0.00000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Ta1_1:

Atom	x	y	z
1	0.11111	0.22222	0.08625
2	0.44445	0.55556	0.08625
3	0.11111	0.55556	0.08625
(1/3,2/3,0) + set click here to show and hide
4	0.44444	0.88889	0.08625
5	0.77778	0.22222	0.08625
6	0.44444	0.22222	0.08625
(2/3,1/3,0) + set click here to show and hide
7	0.77778	0.55555	0.08625
8	0.11111	0.88889	0.08625
9	0.77778	0.88889	0.08625
(0,0,1/2)' + set click here to show and hide
10	0.11111	0.22222	0.58625
11	0.44445	0.55556	0.58625
12	0.11111	0.55556	0.58625
(1/3,2/3,1/2)' + set click here to show and hide
13	0.44444	0.88889	0.58625
14	0.77778	0.22222	0.58625
15	0.44444	0.22222	0.58625
(2/3,1/3,1/2)' + set click here to show and hide
16	0.77778	0.55555	0.58625
17	0.11111	0.88889	0.58625
18	0.77778	0.88889	0.58625

Set of atoms in the unit cell related by symmetry with the atom Ta1_2:

Atom	x	y	z
1	0.22222	0.11111	0.91375
2	0.55556	0.44445	0.91375
(1/3,2/3,0) + set click here to show and hide
3	0.55555	0.77778	0.91375
4	0.88889	0.11111	0.91375
(2/3,1/3,0) + set click here to show and hide
5	0.88889	0.44444	0.91375
6	0.22222	0.77778	0.91375
(0,0,1/2)' + set click here to show and hide
7	0.22222	0.11111	0.41375
8	0.55556	0.44445	0.41375
(1/3,2/3,1/2)' + set click here to show and hide
9	0.55555	0.77778	0.41375
10	0.88889	0.11111	0.41375
(2/3,1/3,1/2)' + set click here to show and hide
11	0.88889	0.44444	0.41375
12	0.22222	0.77778	0.41375

Set of atoms in the unit cell related by symmetry with the atom Ta1_3:

Atom	x	y	z
1	0.22222	0.44444	0.91375
(1/3,2/3,0) + set click here to show and hide
2	0.55555	0.11111	0.91375
(2/3,1/3,0) + set click here to show and hide
3	0.88889	0.77777	0.91375
(0,0,1/2)' + set click here to show and hide
4	0.22222	0.44444	0.41375
(1/3,2/3,1/2)' + set click here to show and hide
5	0.55555	0.11111	0.41375
(2/3,1/3,1/2)' + set click here to show and hide
6	0.88889	0.77777	0.41375

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.16667	0.00000	0.00000
2	0.66667	0.83334	0.00000
3	0.83333	0.50000	0.00000
4	0.66667	0.50000	0.00000
5	0.16667	0.83334	0.00000
6	0.83333	0.00000	0.00000
(1/3,2/3,0) + set click here to show and hide
7	0.50000	0.66667	0.00000
8	0.00000	0.50000	0.00000
9	0.16666	0.16666	0.00000
10	0.00000	0.16666	0.00000
11	0.50000	0.50000	0.00000
12	0.16666	0.66667	0.00000
(2/3,1/3,0) + set click here to show and hide
13	0.83334	0.33333	0.00000
14	0.33333	0.16667	0.00000
15	0.50000	0.83333	0.00000
16	0.33333	0.83333	0.00000
17	0.83334	0.16667	0.00000
18	0.50000	0.33333	0.00000
(0,0,1/2)' + set click here to show and hide
19	0.16667	0.00000	0.50000
20	0.66667	0.83334	0.50000
21	0.83333	0.50000	0.50000
22	0.66667	0.50000	0.50000
23	0.16667	0.83334	0.50000
24	0.83333	0.00000	0.50000
(1/3,2/3,1/2)' + set click here to show and hide
25	0.50000	0.66667	0.50000
26	0.00000	0.50000	0.50000
27	0.16666	0.16666	0.50000
28	0.00000	0.16666	0.50000
29	0.50000	0.50000	0.50000
30	0.16666	0.66667	0.50000
(2/3,1/3,1/2)' + set click here to show and hide
31	0.83334	0.33333	0.50000
32	0.33333	0.16667	0.50000
33	0.50000	0.83333	0.50000
34	0.33333	0.83333	0.50000
35	0.83334	0.16667	0.50000
36	0.50000	0.33333	0.50000

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.16667	0.33333	0.00000
2	0.33334	0.50001	0.00000
3	0.16666	0.50000	0.00000
(1/3,2/3,0) + set click here to show and hide
4	0.50000	0.00000	0.00000
5	0.66667	0.16667	0.00000
6	0.49999	0.16666	0.00000
(2/3,1/3,0) + set click here to show and hide
7	0.83334	0.66666	0.00000
8	0.00000	0.83334	0.00000
9	0.83333	0.83333	0.00000
(0,0,1/2)' + set click here to show and hide
10	0.16667	0.33333	0.50000
11	0.33334	0.50001	0.50000
12	0.16666	0.50000	0.50000
(1/3,2/3,1/2)' + set click here to show and hide
13	0.50000	0.00000	0.50000
14	0.66667	0.16667	0.50000
15	0.49999	0.16666	0.50000
(2/3,1/3,1/2)' + set click here to show and hide
16	0.83334	0.66666	0.50000
17	0.00000	0.83334	0.50000
18	0.83333	0.83333	0.50000

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.05730	0.94270	0.16115
2	0.72397	0.78127	0.16115
3	0.88540	0.60937	0.16115
4	0.72397	0.60937	0.16115
5	0.05730	0.78127	0.16115
6	0.88540	0.94270	0.16115
(1/3,2/3,0) + set click here to show and hide
7	0.39063	0.60937	0.16115
8	0.05730	0.44793	0.16115
9	0.21873	0.27603	0.16115
10	0.05730	0.27603	0.16115
11	0.39063	0.44793	0.16115
12	0.21873	0.60937	0.16115
(2/3,1/3,0) + set click here to show and hide
13	0.72397	0.27603	0.16115
14	0.39063	0.11460	0.16115
15	0.55207	0.94270	0.16115
16	0.39063	0.94270	0.16115
17	0.72397	0.11460	0.16115
18	0.55207	0.27603	0.16115
(0,0,1/2)' + set click here to show and hide
19	0.05730	0.94270	0.66115
20	0.72397	0.78127	0.66115
21	0.88540	0.60937	0.66115
22	0.72397	0.60937	0.66115
23	0.05730	0.78127	0.66115
24	0.88540	0.94270	0.66115
(1/3,2/3,1/2)' + set click here to show and hide
25	0.39063	0.60937	0.66115
26	0.05730	0.44793	0.66115
27	0.21873	0.27603	0.66115
28	0.05730	0.27603	0.66115
29	0.39063	0.44793	0.66115
30	0.21873	0.60937	0.66115
(2/3,1/3,1/2)' + set click here to show and hide
31	0.72397	0.27603	0.66115
32	0.39063	0.11460	0.66115
33	0.55207	0.94270	0.66115
34	0.39063	0.94270	0.66115
35	0.72397	0.11460	0.66115
36	0.55207	0.27603	0.66115

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.05730	0.11460	0.16115
2	0.55207	0.60937	0.16115
3	0.05730	0.60937	0.16115
(1/3,2/3,0) + set click here to show and hide
4	0.39063	0.78127	0.16115
5	0.88540	0.27603	0.16115
6	0.39063	0.27603	0.16115
(2/3,1/3,0) + set click here to show and hide
7	0.72397	0.44793	0.16115
8	0.21873	0.94270	0.16115
9	0.72397	0.94270	0.16115
(0,0,1/2)' + set click here to show and hide
10	0.05730	0.11460	0.66115
11	0.55207	0.60937	0.66115
12	0.05730	0.60937	0.66115
(1/3,2/3,1/2)' + set click here to show and hide
13	0.39063	0.78127	0.66115
14	0.88540	0.27603	0.66115
15	0.39063	0.27603	0.66115
(2/3,1/3,1/2)' + set click here to show and hide
16	0.72397	0.44793	0.66115
17	0.21873	0.94270	0.66115
18	0.72397	0.94270	0.66115

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.94270	0.05730	0.83885
2	0.60937	0.55207	0.83885
3	0.11460	0.72397	0.83885
4	0.60937	0.72397	0.83885
5	0.94270	0.55207	0.83885
6	0.11460	0.05730	0.83885
(1/3,2/3,0) + set click here to show and hide
7	0.27603	0.72397	0.83885
8	0.94270	0.21873	0.83885
9	0.44793	0.39063	0.83885
10	0.94270	0.39063	0.83885
11	0.27603	0.21873	0.83885
12	0.44793	0.72397	0.83885
(2/3,1/3,0) + set click here to show and hide
13	0.60937	0.39063	0.83885
14	0.27603	0.88540	0.83885
15	0.78127	0.05730	0.83885
16	0.27603	0.05730	0.83885
17	0.60937	0.88540	0.83885
18	0.78127	0.39063	0.83885
(0,0,1/2)' + set click here to show and hide
19	0.94270	0.05730	0.33885
20	0.60937	0.55207	0.33885
21	0.11460	0.72397	0.33885
22	0.60937	0.72397	0.33885
23	0.94270	0.55207	0.33885
24	0.11460	0.05730	0.33885
(1/3,2/3,1/2)' + set click here to show and hide
25	0.27603	0.72397	0.33885
26	0.94270	0.21873	0.33885
27	0.44793	0.39063	0.33885
28	0.94270	0.39063	0.33885
29	0.27603	0.21873	0.33885
30	0.44793	0.72397	0.33885
(2/3,1/3,1/2)' + set click here to show and hide
31	0.60937	0.39063	0.33885
32	0.27603	0.88540	0.33885
33	0.78127	0.05730	0.33885
34	0.27603	0.05730	0.33885
35	0.60937	0.88540	0.33885
36	0.78127	0.39063	0.33885

Set of atoms in the unit cell related by symmetry with the atom O2_4:

Atom	x	y	z
1	0.94270	0.88540	0.83885
2	0.78127	0.72397	0.83885
3	0.94270	0.72397	0.83885
(1/3,2/3,0) + set click here to show and hide
4	0.27603	0.55207	0.83885
5	0.11460	0.39063	0.83885
6	0.27603	0.39063	0.83885
(2/3,1/3,0) + set click here to show and hide
7	0.60937	0.21873	0.83885
8	0.44793	0.05730	0.83885
9	0.60937	0.05730	0.83885
(0,0,1/2)' + set click here to show and hide
10	0.94270	0.88540	0.33885
11	0.78127	0.72397	0.33885
12	0.94270	0.72397	0.33885
(1/3,2/3,1/2)' + set click here to show and hide
13	0.27603	0.55207	0.33885
14	0.11460	0.39063	0.33885
15	0.27603	0.39063	0.33885
(2/3,1/3,1/2)' + set click here to show and hide
16	0.60937	0.21873	0.33885
17	0.44793	0.05730	0.33885
18	0.60937	0.05730	0.33885

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.25000	18	m_x,0,0	1.86(6)	0.0	0.0	1.86

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mH3	4	2	special	primary	1

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

Ba₃NiTa₂O₉ (#1.725)

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

Ba3NiTa2O9 (#1.725)

Ba₃NiTa₂O₉ (#1.725)