MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	(m_x,m_y,m_z)	Seitz notation
1	x,y,z,+1	m_x,m_y,m_z	{ 1 \| 0 }
2	-y,x-y,z,+1	-m_y,m_x-m_y,m_z	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	-m_x+m_y,-m_x,m_z	{ 3^-₀₀₁ \| 0 }
4	x-y,-y,-z+1/2,+1	m_x-m_y,-m_y,-m_z	{ 2₁₀₀ \| 0 0 1/2 }
5	y,x,-z+1/2,+1	m_y,m_x,-m_z	{ 2₁₁₀ \| 0 0 1/2 }
6	-x,-x+y,-z+1/2,+1	-m_x,-m_x+m_y,-m_z	{ 2₀₁₀ \| 0 0 1/2 }
(1/3,2/3,1/3) + set click here to show and hide
7	x+1/3,y+2/3,z+1/3,+1	m_x,m_y,m_z	{ 1 \| 1/3 2/3 1/3 }
8	-y+1/3,x-y+2/3,z+1/3,+1	-m_y,m_x-m_y,m_z	{ 3⁺₀₀₁ \| 1/3 2/3 1/3 }
9	-x+y+1/3,-x+2/3,z+1/3,+1	-m_x+m_y,-m_x,m_z	{ 3^-₀₀₁ \| 1/3 2/3 1/3 }
10	x-y+1/3,-y+2/3,-z+5/6,+1	m_x-m_y,-m_y,-m_z	{ 2₁₀₀ \| 1/3 2/3 5/6 }
11	y+1/3,x+2/3,-z+5/6,+1	m_y,m_x,-m_z	{ 2₁₁₀ \| 1/3 2/3 5/6 }
12	-x+1/3,-x+y+2/3,-z+5/6,+1	-m_x,-m_x+m_y,-m_z	{ 2₀₁₀ \| 1/3 2/3 5/6 }
(2/3,1/3,2/3) + set click here to show and hide
13	x+2/3,y+1/3,z+2/3,+1	m_x,m_y,m_z	{ 1 \| 2/3 1/3 2/3 }
14	-y+2/3,x-y+1/3,z+2/3,+1	-m_y,m_x-m_y,m_z	{ 3⁺₀₀₁ \| 2/3 1/3 2/3 }
15	-x+y+2/3,-x+1/3,z+2/3,+1	-m_x+m_y,-m_x,m_z	{ 3^-₀₀₁ \| 2/3 1/3 2/3 }
16	x-y+2/3,-y+1/3,-z+1/6,+1	m_x-m_y,-m_y,-m_z	{ 2₁₀₀ \| 2/3 1/3 1/6 }
17	y+2/3,x+1/3,-z+1/6,+1	m_y,m_x,-m_z	{ 2₁₁₀ \| 2/3 1/3 1/6 }
18	-x+2/3,-x+y+1/3,-z+1/6,+1	-m_x,-m_x+m_y,-m_z	{ 2₀₁₀ \| 2/3 1/3 1/6 }
(0,0,1/2)' + set click here to show and hide
19	x,y,z+1/2,-1	-m_x,-m_y,-m_z	{ 1' \| 0 0 1/2 }
20	-y,x-y,z+1/2,-1	m_y,-m_x+m_y,-m_z	{ 3'⁺₀₀₁ \| 0 0 1/2 }
21	-x+y,-x,z+1/2,-1	m_x-m_y,m_x,-m_z	{ 3'^-₀₀₁ \| 0 0 1/2 }
22	x-y,-y,-z,-1	-m_x+m_y,m_y,m_z	{ 2'₁₀₀ \| 0 }
23	y,x,-z,-1	-m_y,-m_x,m_z	{ 2'₁₁₀ \| 0 }
24	-x,-x+y,-z,-1	m_x,m_x-m_y,m_z	{ 2'₀₁₀ \| 0 }
(1/3,2/3,5/6)' + set click here to show and hide
25	x+1/3,y+2/3,z+5/6,-1	-m_x,-m_y,-m_z	{ 1' \| 1/3 2/3 5/6 }
26	-y+1/3,x-y+2/3,z+5/6,-1	m_y,-m_x+m_y,-m_z	{ 3'⁺₀₀₁ \| 1/3 2/3 5/6 }
27	-x+y+1/3,-x+2/3,z+5/6,-1	m_x-m_y,m_x,-m_z	{ 3'^-₀₀₁ \| 1/3 2/3 5/6 }
28	x-y+1/3,-y+2/3,-z+1/3,-1	-m_x+m_y,m_y,m_z	{ 2'₁₀₀ \| 1/3 2/3 1/3 }
29	y+1/3,x+2/3,-z+1/3,-1	-m_y,-m_x,m_z	{ 2'₁₁₀ \| 1/3 2/3 1/3 }
30	-x+1/3,-x+y+2/3,-z+1/3,-1	m_x,m_x-m_y,m_z	{ 2'₀₁₀ \| 1/3 2/3 1/3 }
(2/3,1/3,1/6)' + set click here to show and hide
31	x+2/3,y+1/3,z+1/6,-1	-m_x,-m_y,-m_z	{ 1' \| 2/3 1/3 1/6 }
32	-y+2/3,x-y+1/3,z+1/6,-1	m_y,-m_x+m_y,-m_z	{ 3'⁺₀₀₁ \| 2/3 1/3 1/6 }
33	-x+y+2/3,-x+1/3,z+1/6,-1	m_x-m_y,m_x,-m_z	{ 3'^-₀₀₁ \| 2/3 1/3 1/6 }
34	x-y+2/3,-y+1/3,-z+2/3,-1	-m_x+m_y,m_y,m_z	{ 2'₁₀₀ \| 2/3 1/3 2/3 }
35	y+2/3,x+1/3,-z+2/3,-1	-m_y,-m_x,m_z	{ 2'₁₁₀ \| 2/3 1/3 2/3 }
36	-x+2/3,-x+y+1/3,-z+2/3,-1	m_x,m_x-m_y,m_z	{ 2'₀₁₀ \| 2/3 1/3 2/3 }

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Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	(m_x,m_y,m_z)	Seitz notation
1	x,y,z,+1	m_x,m_y,m_z	1
2	-y,x-y,z,+1	-m_y,m_x-m_y,m_z	3⁺₀₀₁
3	-x+y,-x,z,+1	-m_x+m_y,-m_x,m_z	3^-₀₀₁
4	x-y,-y,-z,+1	m_x-m_y,-m_y,-m_z	2₁₀₀
5	y,x,-z,+1	m_y,m_x,-m_z	2₁₁₀
6	-x,-x+y,-z,+1	-m_x,-m_x+m_y,-m_z	2₀₁₀
1' + set click here to show and hide
7	x,y,z,-1	-m_x,-m_y,-m_z	1'
8	-y,x-y,z,-1	m_y,-m_x+m_y,-m_z	3'⁺₀₀₁
9	-x+y,-x,z,-1	m_x-m_y,m_x,-m_z	3'^-₀₀₁
10	x-y,-y,-z,-1	-m_x+m_y,m_y,m_z	2'₁₀₀
11	y,x,-z,-1	-m_y,-m_x,m_z	2'₁₁₀
12	-x,-x+y,-z,-1	m_x,m_x-m_y,m_z	2'₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Pr1	Pr	0.00000	0.00000	0.00000	6	0,0,m_z	0.0	0.0	0.79(6)	0.79
Fe1	Fe	0.55070	0.00000	0.00000	18	m_x,2m_x,m_z	0.1	0.2(1)	4.32(3)	4.32

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.25000	6
B2	B	0.44590	0.00000	0.25000	18
O1	O	0.85420	0.00000	0.25000	18
O2	O	0.59040	0.00000	0.25000	18
O3	O	0.02620	0.21490	0.09315	36

[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 Pr1:

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	0.79000
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.33333	0,0,m_z	0.00000	0.00000	0.79000
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.66667	0,0,m_z	0.00000	0.00000	0.79000
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	-0.79000
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.83333	0,0,-m_z	0.00000	0.00000	-0.79000
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.16667	0,0,-m_z	0.00000	0.00000	-0.79000

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	0.55070	0.00000	0.00000	m_x,2m_x,m_z	0.10000	0.20000	4.32000
2	0.00000	0.55070	0.00000	-2m_x,-m_x,m_z	-0.20000	-0.10000	4.32000
3	0.44930	0.44930	0.00000	m_x,-m_x,m_z	0.10000	-0.10000	4.32000
(1/3,2/3,1/3) + set click here to show and hide
4	0.88403	0.66667	0.33333	m_x,2m_x,m_z	0.10000	0.20000	4.32000
5	0.33333	0.21737	0.33333	-2m_x,-m_x,m_z	-0.20000	-0.10000	4.32000
6	0.78263	0.11597	0.33333	m_x,-m_x,m_z	0.10000	-0.10000	4.32000
(2/3,1/3,2/3) + set click here to show and hide
7	0.21737	0.33333	0.66667	m_x,2m_x,m_z	0.10000	0.20000	4.32000
8	0.66667	0.88403	0.66667	-2m_x,-m_x,m_z	-0.20000	-0.10000	4.32000
9	0.11597	0.78263	0.66667	m_x,-m_x,m_z	0.10000	-0.10000	4.32000
(0,0,1/2)' + set click here to show and hide
10	0.55070	0.00000	0.50000	-m_x,-2m_x,-m_z	-0.10000	-0.20000	-4.32000
11	0.00000	0.55070	0.50000	2m_x,m_x,-m_z	0.20000	0.10000	-4.32000
12	0.44930	0.44930	0.50000	-m_x,m_x,-m_z	-0.10000	0.10000	-4.32000
(1/3,2/3,5/6)' + set click here to show and hide
13	0.88403	0.66667	0.83333	-m_x,-2m_x,-m_z	-0.10000	-0.20000	-4.32000
14	0.33333	0.21737	0.83333	2m_x,m_x,-m_z	0.20000	0.10000	-4.32000
15	0.78263	0.11597	0.83333	-m_x,m_x,-m_z	-0.10000	0.10000	-4.32000
(2/3,1/3,1/6)' + set click here to show and hide
16	0.21737	0.33333	0.16667	-m_x,-2m_x,-m_z	-0.10000	-0.20000	-4.32000
17	0.66667	0.88403	0.16667	2m_x,m_x,-m_z	0.20000	0.10000	-4.32000
18	0.11597	0.78263	0.16667	-m_x,m_x,-m_z	-0.10000	0.10000	-4.32000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom B1:

Atom	x	y	z
1	0.00000	0.00000	0.25000
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.58333
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.91667
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.75000
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.08333
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.41667

Set of atoms in the unit cell related by symmetry with the atom B2:

Atom	x	y	z
1	0.44590	0.00000	0.25000
2	0.00000	0.44590	0.25000
3	0.55410	0.55410	0.25000
(1/3,2/3,1/3) + set click here to show and hide
4	0.77923	0.66667	0.58333
5	0.33333	0.11257	0.58333
6	0.88743	0.22077	0.58333
(2/3,1/3,2/3) + set click here to show and hide
7	0.11257	0.33333	0.91667
8	0.66667	0.77923	0.91667
9	0.22077	0.88743	0.91667
(0,0,1/2)' + set click here to show and hide
10	0.44590	0.00000	0.75000
11	0.00000	0.44590	0.75000
12	0.55410	0.55410	0.75000
(1/3,2/3,5/6)' + set click here to show and hide
13	0.77923	0.66667	0.08333
14	0.33333	0.11257	0.08333
15	0.88743	0.22077	0.08333
(2/3,1/3,1/6)' + set click here to show and hide
16	0.11257	0.33333	0.41667
17	0.66667	0.77923	0.41667
18	0.22077	0.88743	0.41667

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

Atom	x	y	z
1	0.85420	0.00000	0.25000
2	0.00000	0.85420	0.25000
3	0.14580	0.14580	0.25000
(1/3,2/3,1/3) + set click here to show and hide
4	0.18753	0.66667	0.58333
5	0.33333	0.52087	0.58333
6	0.47913	0.81247	0.58333
(2/3,1/3,2/3) + set click here to show and hide
7	0.52087	0.33333	0.91667
8	0.66667	0.18753	0.91667
9	0.81247	0.47913	0.91667
(0,0,1/2)' + set click here to show and hide
10	0.85420	0.00000	0.75000
11	0.00000	0.85420	0.75000
12	0.14580	0.14580	0.75000
(1/3,2/3,5/6)' + set click here to show and hide
13	0.18753	0.66667	0.08333
14	0.33333	0.52087	0.08333
15	0.47913	0.81247	0.08333
(2/3,1/3,1/6)' + set click here to show and hide
16	0.52087	0.33333	0.41667
17	0.66667	0.18753	0.41667
18	0.81247	0.47913	0.41667

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.59040	0.00000	0.25000
2	0.00000	0.59040	0.25000
3	0.40960	0.40960	0.25000
(1/3,2/3,1/3) + set click here to show and hide
4	0.92373	0.66667	0.58333
5	0.33333	0.25707	0.58333
6	0.74293	0.07627	0.58333
(2/3,1/3,2/3) + set click here to show and hide
7	0.25707	0.33333	0.91667
8	0.66667	0.92373	0.91667
9	0.07627	0.74293	0.91667
(0,0,1/2)' + set click here to show and hide
10	0.59040	0.00000	0.75000
11	0.00000	0.59040	0.75000
12	0.40960	0.40960	0.75000
(1/3,2/3,5/6)' + set click here to show and hide
13	0.92373	0.66667	0.08333
14	0.33333	0.25707	0.08333
15	0.74293	0.07627	0.08333
(2/3,1/3,1/6)' + set click here to show and hide
16	0.25707	0.33333	0.41667
17	0.66667	0.92373	0.41667
18	0.07627	0.74293	0.41667

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.02620	0.21490	0.09315
2	0.78510	0.81130	0.09315
3	0.18870	0.97380	0.09315
4	0.81130	0.78510	0.40685
5	0.21490	0.02620	0.40685
6	0.97380	0.18870	0.40685
(1/3,2/3,1/3) + set click here to show and hide
7	0.35953	0.88157	0.42648
8	0.11843	0.47797	0.42648
9	0.52203	0.64047	0.42648
10	0.14463	0.45177	0.74018
11	0.54823	0.69287	0.74018
12	0.30713	0.85537	0.74018
(2/3,1/3,2/3) + set click here to show and hide
13	0.69287	0.54823	0.75982
14	0.45177	0.14463	0.75982
15	0.85537	0.30713	0.75982
16	0.47797	0.11843	0.07352
17	0.88157	0.35953	0.07352
18	0.64047	0.52203	0.07352
(0,0,1/2)' + set click here to show and hide
19	0.02620	0.21490	0.59315
20	0.78510	0.81130	0.59315
21	0.18870	0.97380	0.59315
22	0.81130	0.78510	0.90685
23	0.21490	0.02620	0.90685
24	0.97380	0.18870	0.90685
(1/3,2/3,5/6)' + set click here to show and hide
25	0.35953	0.88157	0.92648
26	0.11843	0.47797	0.92648
27	0.52203	0.64047	0.92648
28	0.14463	0.45177	0.24018
29	0.54823	0.69287	0.24018
30	0.30713	0.85537	0.24018
(2/3,1/3,1/6)' + set click here to show and hide
31	0.69287	0.54823	0.25982
32	0.45177	0.14463	0.25982
33	0.85537	0.30713	0.25982
34	0.47797	0.11843	0.57352
35	0.88157	0.35953	0.57352
36	0.64047	0.52203	0.57352

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Pr1	Pr	0.00000	0.00000	0.00000	6	0,0,m_z	0.0	0.0	0.79(6)	0.79
Fe1	Fe	0.55070	0.00000	0.00000	18	m_x,2m_x,m_z	0.1	0.2(1)	4.32(3)	4.32

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Set of atoms in the unit cell related by symmetry with the magnetic atom Pr1:

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	0.79000
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.33333	0,0,m_z	0.00000	0.00000	0.79000
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.66667	0,0,m_z	0.00000	0.00000	0.79000
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	-0.79000
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.83333	0,0,-m_z	0.00000	0.00000	-0.79000
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.16667	0,0,-m_z	0.00000	0.00000	-0.79000

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	0.55070	0.00000	0.00000	m_x,2m_x,m_z	0.10000	0.20000	4.32000
2	0.00000	0.55070	0.00000	-2m_x,-m_x,m_z	-0.20000	-0.10000	4.32000
3	0.44930	0.44930	0.00000	m_x,-m_x,m_z	0.10000	-0.10000	4.32000
(1/3,2/3,1/3) + set click here to show and hide
4	0.88403	0.66667	0.33333	m_x,2m_x,m_z	0.10000	0.20000	4.32000
5	0.33333	0.21737	0.33333	-2m_x,-m_x,m_z	-0.20000	-0.10000	4.32000
6	0.78263	0.11597	0.33333	m_x,-m_x,m_z	0.10000	-0.10000	4.32000
(2/3,1/3,2/3) + set click here to show and hide
7	0.21737	0.33333	0.66667	m_x,2m_x,m_z	0.10000	0.20000	4.32000
8	0.66667	0.88403	0.66667	-2m_x,-m_x,m_z	-0.20000	-0.10000	4.32000
9	0.11597	0.78263	0.66667	m_x,-m_x,m_z	0.10000	-0.10000	4.32000
(0,0,1/2)' + set click here to show and hide
10	0.55070	0.00000	0.50000	-m_x,-2m_x,-m_z	-0.10000	-0.20000	-4.32000
11	0.00000	0.55070	0.50000	2m_x,m_x,-m_z	0.20000	0.10000	-4.32000
12	0.44930	0.44930	0.50000	-m_x,m_x,-m_z	-0.10000	0.10000	-4.32000
(1/3,2/3,5/6)' + set click here to show and hide
13	0.88403	0.66667	0.83333	-m_x,-2m_x,-m_z	-0.10000	-0.20000	-4.32000
14	0.33333	0.21737	0.83333	2m_x,m_x,-m_z	0.20000	0.10000	-4.32000
15	0.78263	0.11597	0.83333	-m_x,m_x,-m_z	-0.10000	0.10000	-4.32000
(2/3,1/3,1/6)' + set click here to show and hide
16	0.21737	0.33333	0.16667	-m_x,-2m_x,-m_z	-0.10000	-0.20000	-4.32000
17	0.66667	0.88403	0.16667	2m_x,m_x,-m_z	0.20000	0.10000	-4.32000
18	0.11597	0.78263	0.16667	-m_x,m_x,-m_z	-0.10000	0.10000	-4.32000

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

PrFe₃(BO₃)₄ (#1.161)

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

PrFe3(BO3)4 (#1.161)

PrFe₃(BO₃)₄ (#1.161)