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,z,+1	{ 3⁺₀₀₁ \| 2/3 0 0 }
3	-x+y+2/3,-x+2/3,z,+1	{ 3^-₀₀₁ \| 2/3 2/3 0 }
4	-y+2/3,-x+2/3,-z+1/2,+1	{ 2_1-10 \| 2/3 2/3 1/2 }
5	x,x-y,-z+1/2,+1	{ 2₂₁₀ \| 0 0 1/2 }
6	-x+y+2/3,y,-z+1/2,+1	{ 2₁₂₀ \| 2/3 0 1/2 }
7	-x+y+2/3,-x+2/3,-z+1/2,-1	{ -6'⁺₀₀₁ \| 2/3 2/3 1/2 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
9	-y+2/3,x-y,-z+1/2,-1	{ -6'^-₀₀₁ \| 2/3 0 1/2 }
10	-x+y+2/3,y,z,-1	{ m'₁₀₀ \| 2/3 0 0 }
11	-y+2/3,-x+2/3,z,-1	{ m'₁₁₀ \| 2/3 2/3 0 }
12	x,x-y,z,-1	{ m'₀₁₀ \| 0 }
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13	x+1/3,y+2/3,z,+1	{ 1 \| 1/3 2/3 0 }
14	-y,x-y+2/3,z,+1	{ 3⁺₀₀₁ \| 0 2/3 0 }
15	-x+y,-x+1/3,z,+1	{ 3^-₀₀₁ \| 0 1/3 0 }
16	-y,-x+1/3,-z+1/2,+1	{ 2_1-10 \| 0 1/3 1/2 }
17	x+1/3,x-y+2/3,-z+1/2,+1	{ 2₂₁₀ \| 1/3 2/3 1/2 }
18	-x+y,y+2/3,-z+1/2,+1	{ 2₁₂₀ \| 0 2/3 1/2 }
19	-x+y,-x+1/3,-z+1/2,-1	{ -6'⁺₀₀₁ \| 0 1/3 1/2 }
20	x+1/3,y+2/3,-z+1/2,-1	{ m'₀₀₁ \| 1/3 2/3 1/2 }
21	-y,x-y+2/3,-z+1/2,-1	{ -6'^-₀₀₁ \| 0 2/3 1/2 }
22	-x+y,y+2/3,z,-1	{ m'₁₀₀ \| 0 2/3 0 }
23	-y,-x+1/3,z,-1	{ m'₁₁₀ \| 0 1/3 0 }
24	x+1/3,x-y+2/3,z,-1	{ m'₀₁₀ \| 1/3 2/3 0 }
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25	x+2/3,y+1/3,z,+1	{ 1 \| 2/3 1/3 0 }
26	-y+1/3,x-y+1/3,z,+1	{ 3⁺₀₀₁ \| 1/3 1/3 0 }
27	-x+y+1/3,-x,z,+1	{ 3^-₀₀₁ \| 1/3 0 0 }
28	-y+1/3,-x,-z+1/2,+1	{ 2_1-10 \| 1/3 0 1/2 }
29	x+2/3,x-y+1/3,-z+1/2,+1	{ 2₂₁₀ \| 2/3 1/3 1/2 }
30	-x+y+1/3,y+1/3,-z+1/2,+1	{ 2₁₂₀ \| 1/3 1/3 1/2 }
31	-x+y+1/3,-x,-z+1/2,-1	{ -6'⁺₀₀₁ \| 1/3 0 1/2 }
32	x+2/3,y+1/3,-z+1/2,-1	{ m'₀₀₁ \| 2/3 1/3 1/2 }
33	-y+1/3,x-y+1/3,-z+1/2,-1	{ -6'^-₀₀₁ \| 1/3 1/3 1/2 }
34	-x+y+1/3,y+1/3,z,-1	{ m'₁₀₀ \| 1/3 1/3 0 }
35	-y+1/3,-x,z,-1	{ m'₁₁₀ \| 1/3 0 0 }
36	x+2/3,x-y+1/3,z,-1	{ m'₀₁₀ \| 2/3 1/3 0 }

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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	2_1-10
5	x,x-y,-z,+1	2₂₁₀
6	-x+y,y,-z,+1	2₁₂₀
7	-x+y,-x,-z,-1	-6'⁺₀₀₁
8	x,y,-z,-1	m'₀₀₁
9	-y,x-y,-z,-1	-6'^-₀₀₁
10	-x+y,y,z,-1	m'₁₀₀
11	-y,-x,z,-1	m'₁₁₀
12	x,x-y,z,-1	m'₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.00000	0.00000	0.00000	18	2m_y,m_y,m_z	-2.26	-1.13	0.0	1.96

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Nb1_1	Nb	0.00000	0.00000	0.25000	9
Nb1_2	Nb	0.00000	0.00000	0.75000	9
Nb2_1	Nb	0.16950	0.33900	0.25000	18
Nb2_2	Nb	0.66100	0.83050	0.25000	9
Nb2_3	Nb	0.83050	0.66100	0.75000	18
Nb2_4	Nb	0.33900	0.16950	0.75000	9
Se1_1	Se	0.11111	0.22222	0.61180	12
Se1_2	Se	0.22222	0.11111	0.11180	18
Se1_3	Se	0.11111	0.55556	0.61180	6
Se2_1	Se	0.05587	0.11174	0.11857	36
Se2_2	Se	0.88826	0.94413	0.11857	18
Se2_3	Se	0.94413	0.88826	0.61857	36
Se2_4	Se	0.11174	0.05587	0.61857	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 Cr1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	2m_y,m_y,m_z	-2.26000	-1.13000	0.00000
2	0.66667	0.00000	0.00000	-m_y,m_y,m_z	1.13000	-1.13000	0.00000
3	0.66667	0.66667	0.00000	-m_y,-2m_y,m_z	1.13000	2.26000	0.00000
4	0.66667	0.66667	0.50000	-m_y,-2m_y,-m_z	1.13000	2.26000	0.00000
5	0.00000	0.00000	0.50000	2m_y,m_y,-m_z	-2.26000	-1.13000	0.00000
6	0.66667	0.00000	0.50000	-m_y,m_y,-m_z	1.13000	-1.13000	0.00000
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7	0.33333	0.66667	0.00000	2m_y,m_y,m_z	-2.26000	-1.13000	0.00000
8	0.00000	0.66667	0.00000	-m_y,m_y,m_z	1.13000	-1.13000	0.00000
9	0.00000	0.33333	0.00000	-m_y,-2m_y,m_z	1.13000	2.26000	0.00000
10	0.00000	0.33333	0.50000	-m_y,-2m_y,-m_z	1.13000	2.26000	0.00000
11	0.33333	0.66667	0.50000	2m_y,m_y,-m_z	-2.26000	-1.13000	0.00000
12	0.00000	0.66667	0.50000	-m_y,m_y,-m_z	1.13000	-1.13000	0.00000
(2/3,1/3,0) + set click here to show and hide
13	0.66667	0.33333	0.00000	2m_y,m_y,m_z	-2.26000	-1.13000	0.00000
14	0.33333	0.33333	0.00000	-m_y,m_y,m_z	1.13000	-1.13000	0.00000
15	0.33333	0.00000	0.00000	-m_y,-2m_y,m_z	1.13000	2.26000	0.00000
16	0.33333	0.00000	0.50000	-m_y,-2m_y,-m_z	1.13000	2.26000	0.00000
17	0.66667	0.33333	0.50000	2m_y,m_y,-m_z	-2.26000	-1.13000	0.00000
18	0.33333	0.33333	0.50000	-m_y,m_y,-m_z	1.13000	-1.13000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Nb1_1:

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.66667	0.00000	0.25000
3	0.66667	0.66667	0.25000
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4	0.33333	0.66667	0.25000
5	0.00000	0.66667	0.25000
6	0.00000	0.33333	0.25000
(2/3,1/3,0) + set click here to show and hide
7	0.66667	0.33333	0.25000
8	0.33333	0.33333	0.25000
9	0.33333	0.00000	0.25000

Set of atoms in the unit cell related by symmetry with the atom Nb1_2:

Atom	x	y	z
1	0.00000	0.00000	0.75000
2	0.66667	0.00000	0.75000
3	0.66667	0.66667	0.75000
(1/3,2/3,0) + set click here to show and hide
4	0.33333	0.66667	0.75000
5	0.00000	0.66667	0.75000
6	0.00000	0.33333	0.75000
(2/3,1/3,0) + set click here to show and hide
7	0.66667	0.33333	0.75000
8	0.33333	0.33333	0.75000
9	0.33333	0.00000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Nb2_1:

Atom	x	y	z
1	0.16950	0.33900	0.25000
2	0.32767	0.83050	0.25000
3	0.83617	0.49717	0.25000
4	0.32767	0.49717	0.25000
5	0.16950	0.83050	0.25000
6	0.83617	0.33900	0.25000
(1/3,2/3,0) + set click here to show and hide
7	0.50283	0.00567	0.25000
8	0.66100	0.49717	0.25000
9	0.16950	0.16383	0.25000
10	0.66100	0.16383	0.25000
11	0.50283	0.49717	0.25000
12	0.16950	0.00567	0.25000
(2/3,1/3,0) + set click here to show and hide
13	0.83617	0.67233	0.25000
14	0.99433	0.16383	0.25000
15	0.50283	0.83050	0.25000
16	0.99433	0.83050	0.25000
17	0.83617	0.16383	0.25000
18	0.50283	0.67233	0.25000

Set of atoms in the unit cell related by symmetry with the atom Nb2_2:

Atom	x	y	z
1	0.66100	0.83050	0.25000
2	0.83617	0.83050	0.25000
3	0.83617	0.00567	0.25000
(1/3,2/3,0) + set click here to show and hide
4	0.99433	0.49717	0.25000
5	0.16950	0.49717	0.25000
6	0.16950	0.67233	0.25000
(2/3,1/3,0) + set click here to show and hide
7	0.32767	0.16383	0.25000
8	0.50283	0.16383	0.25000
9	0.50283	0.33900	0.25000

Set of atoms in the unit cell related by symmetry with the atom Nb2_3:

Atom	x	y	z
1	0.83050	0.66100	0.75000
2	0.00567	0.16950	0.75000
3	0.49717	0.83617	0.75000
4	0.00567	0.83617	0.75000
5	0.83050	0.16950	0.75000
6	0.49717	0.66100	0.75000
(1/3,2/3,0) + set click here to show and hide
7	0.16383	0.32767	0.75000
8	0.33900	0.83617	0.75000
9	0.83050	0.50283	0.75000
10	0.33900	0.50283	0.75000
11	0.16383	0.83617	0.75000
12	0.83050	0.32767	0.75000
(2/3,1/3,0) + set click here to show and hide
13	0.49717	0.99433	0.75000
14	0.67233	0.50283	0.75000
15	0.16383	0.16950	0.75000
16	0.67233	0.16950	0.75000
17	0.49717	0.50283	0.75000
18	0.16383	0.99433	0.75000

Set of atoms in the unit cell related by symmetry with the atom Nb2_4:

Atom	x	y	z
1	0.33900	0.16950	0.75000
2	0.49717	0.16950	0.75000
3	0.49717	0.32767	0.75000
(1/3,2/3,0) + set click here to show and hide
4	0.67233	0.83617	0.75000
5	0.83050	0.83617	0.75000
6	0.83050	0.99433	0.75000
(2/3,1/3,0) + set click here to show and hide
7	0.00567	0.50283	0.75000
8	0.16383	0.50283	0.75000
9	0.16383	0.66100	0.75000

Set of atoms in the unit cell related by symmetry with the atom Se1_1:

Atom	x	y	z
1	0.11111	0.22222	0.61180
2	0.44445	0.55556	0.88820
3	0.77778	0.55556	0.88820
4	0.77778	0.22222	0.61180
(1/3,2/3,0) + set click here to show and hide
5	0.44444	0.88889	0.61180
6	0.77778	0.22222	0.88820
7	0.11111	0.22222	0.88820
8	0.11111	0.88889	0.61180
(2/3,1/3,0) + set click here to show and hide
9	0.77778	0.55555	0.61180
10	0.11111	0.88889	0.88820
11	0.44444	0.88889	0.88820
12	0.44444	0.55555	0.61180

Set of atoms in the unit cell related by symmetry with the atom Se1_2:

Atom	x	y	z
1	0.22222	0.11111	0.11180
2	0.55556	0.11111	0.11180
3	0.55556	0.44445	0.11180
4	0.55556	0.44445	0.38820
5	0.22222	0.11111	0.38820
6	0.55556	0.11111	0.38820
(1/3,2/3,0) + set click here to show and hide
7	0.55555	0.77778	0.11180
8	0.88889	0.77778	0.11180
9	0.88889	0.11111	0.11180
10	0.88889	0.11111	0.38820
11	0.55555	0.77778	0.38820
12	0.88889	0.77778	0.38820
(2/3,1/3,0) + set click here to show and hide
13	0.88889	0.44444	0.11180
14	0.22222	0.44444	0.11180
15	0.22222	0.77778	0.11180
16	0.22222	0.77778	0.38820
17	0.88889	0.44444	0.38820
18	0.22222	0.44444	0.38820

Set of atoms in the unit cell related by symmetry with the atom Se1_3:

Atom	x	y	z
1	0.11111	0.55556	0.61180
2	0.11111	0.55556	0.88820
(1/3,2/3,0) + set click here to show and hide
3	0.44444	0.22223	0.61180
4	0.44444	0.22222	0.88820
(2/3,1/3,0) + set click here to show and hide
5	0.77778	0.88889	0.61180
6	0.77777	0.88889	0.88820

Set of atoms in the unit cell related by symmetry with the atom Se2_1:

Atom	x	y	z
1	0.05587	0.11174	0.11857
2	0.55493	0.94413	0.11857
3	0.72254	0.61080	0.11857
4	0.55493	0.61080	0.38143
5	0.05587	0.94413	0.38143
6	0.72254	0.11174	0.38143
7	0.72254	0.61080	0.38143
8	0.05587	0.11174	0.38143
9	0.55493	0.94413	0.38143
10	0.72254	0.11174	0.11857
11	0.55493	0.61080	0.11857
12	0.05587	0.94413	0.11857
(1/3,2/3,0) + set click here to show and hide
13	0.38920	0.77841	0.11857
14	0.88826	0.61080	0.11857
15	0.05587	0.27746	0.11857
16	0.88826	0.27746	0.38143
17	0.38920	0.61080	0.38143
18	0.05587	0.77841	0.38143
19	0.05587	0.27746	0.38143
20	0.38920	0.77841	0.38143
21	0.88826	0.61080	0.38143
22	0.05587	0.77841	0.11857
23	0.88826	0.27746	0.11857
24	0.38920	0.61080	0.11857
(2/3,1/3,0) + set click here to show and hide
25	0.72254	0.44507	0.11857
26	0.22159	0.27746	0.11857
27	0.38920	0.94413	0.11857
28	0.22159	0.94413	0.38143
29	0.72254	0.27746	0.38143
30	0.38920	0.44507	0.38143
31	0.38920	0.94413	0.38143
32	0.72254	0.44507	0.38143
33	0.22159	0.27746	0.38143
34	0.38920	0.44507	0.11857
35	0.22159	0.94413	0.11857
36	0.72254	0.27746	0.11857

Set of atoms in the unit cell related by symmetry with the atom Se2_2:

Atom	x	y	z
1	0.88826	0.94413	0.11857
2	0.72254	0.94413	0.11857
3	0.72254	0.77841	0.11857
4	0.72254	0.77841	0.38143
5	0.88826	0.94413	0.38143
6	0.72254	0.94413	0.38143
(1/3,2/3,0) + set click here to show and hide
7	0.22159	0.61080	0.11857
8	0.05587	0.61080	0.11857
9	0.05587	0.44507	0.11857
10	0.05587	0.44507	0.38143
11	0.22159	0.61080	0.38143
12	0.05587	0.61080	0.38143
(2/3,1/3,0) + set click here to show and hide
13	0.55493	0.27746	0.11857
14	0.38920	0.27746	0.11857
15	0.38920	0.11174	0.11857
16	0.38920	0.11174	0.38143
17	0.55493	0.27746	0.38143
18	0.38920	0.27746	0.38143

Set of atoms in the unit cell related by symmetry with the atom Se2_3:

Atom	x	y	z
1	0.94413	0.88826	0.61857
2	0.77841	0.05587	0.61857
3	0.61080	0.72254	0.61857
4	0.77841	0.72254	0.88143
5	0.94413	0.05587	0.88143
6	0.61080	0.88826	0.88143
7	0.61080	0.72254	0.88143
8	0.94413	0.88826	0.88143
9	0.77841	0.05587	0.88143
10	0.61080	0.88826	0.61857
11	0.77841	0.72254	0.61857
12	0.94413	0.05587	0.61857
(1/3,2/3,0) + set click here to show and hide
13	0.27746	0.55493	0.61857
14	0.11174	0.72254	0.61857
15	0.94413	0.38920	0.61857
16	0.11174	0.38920	0.88143
17	0.27746	0.72254	0.88143
18	0.94413	0.55493	0.88143
19	0.94413	0.38920	0.88143
20	0.27746	0.55493	0.88143
21	0.11174	0.72254	0.88143
22	0.94413	0.55493	0.61857
23	0.11174	0.38920	0.61857
24	0.27746	0.72254	0.61857
(2/3,1/3,0) + set click here to show and hide
25	0.61080	0.22159	0.61857
26	0.44507	0.38920	0.61857
27	0.27746	0.05587	0.61857
28	0.44507	0.05587	0.88143
29	0.61080	0.38920	0.88143
30	0.27746	0.22159	0.88143
31	0.27746	0.05587	0.88143
32	0.61080	0.22159	0.88143
33	0.44507	0.38920	0.88143
34	0.27746	0.22159	0.61857
35	0.44507	0.05587	0.61857
36	0.61080	0.38920	0.61857

Set of atoms in the unit cell related by symmetry with the atom Se2_4:

Atom	x	y	z
1	0.11174	0.05587	0.61857
2	0.61080	0.05587	0.61857
3	0.61080	0.55493	0.61857
4	0.61080	0.55493	0.88143
5	0.11174	0.05587	0.88143
6	0.61080	0.05587	0.88143
(1/3,2/3,0) + set click here to show and hide
7	0.44507	0.72254	0.61857
8	0.94413	0.72254	0.61857
9	0.94413	0.22159	0.61857
10	0.94413	0.22159	0.88143
11	0.44507	0.72254	0.88143
12	0.94413	0.72254	0.88143
(2/3,1/3,0) + set click here to show and hide
13	0.77841	0.38920	0.61857
14	0.27746	0.38920	0.61857
15	0.27746	0.88826	0.61857
16	0.27746	0.88826	0.88143
17	0.77841	0.38920	0.88143
18	0.27746	0.38920	0.88143

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.00000	0.00000	0.00000	18	2m_y,m_y,m_z	-2.26	-1.13	0.0	1.96

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mK6	4	2	special	primary	2

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

Cr_0.185NbSe₂ (#1.0.65)

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

Cr0.185NbSe2 (#1.0.65)

Cr_0.185NbSe₂ (#1.0.65)