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+1/2,x,z,+1	{ 4⁺₀₀₁ \| 1/2 0 0 }
3	y,-x+1/2,z,+1	{ 4^-₀₀₁ \| 0 1/2 0 }
4	x,-y+1/2,-z,+1	{ 2₁₀₀ \| 0 1/2 0 }
5	-x+1/2,y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
6	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
7	y,x,-z,+1	{ 2₁₁₀ \| 0 }
8	-y+1/2,-x+1/2,-z,+1	{ 2_1-10 \| 1/2 1/2 0 }
9	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
10	y+1/2,-x,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 0 1/2 }
11	-y,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 0 1/2 1/2 }
12	-x,y+1/2,z+1/2,+1	{ m₁₀₀ \| 0 1/2 1/2 }
13	x+1/2,-y,z+1/2,+1	{ m₀₁₀ \| 1/2 0 1/2 }
14	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
15	-y,-x,z+1/2,+1	{ m₁₁₀ \| 0 0 1/2 }
16	y+1/2,x+1/2,z+1/2,+1	{ m_1-10 \| 1/2 1/2 1/2 }
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17	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
18	-y+1/2,x,z+1/2,-1	{ 4'⁺₀₀₁ \| 1/2 0 1/2 }
19	y,-x+1/2,z+1/2,-1	{ 4'^-₀₀₁ \| 0 1/2 1/2 }
20	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
21	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
22	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
23	y,x,-z+1/2,-1	{ 2'₁₁₀ \| 0 0 1/2 }
24	-y+1/2,-x+1/2,-z+1/2,-1	{ 2'_1-10 \| 1/2 1/2 1/2 }
25	-x,-y,-z,-1	{ -1' \| 0 }
26	y+1/2,-x,-z,-1	{ -4'⁺₀₀₁ \| 1/2 0 0 }
27	-y,x+1/2,-z,-1	{ -4'^-₀₀₁ \| 0 1/2 0 }
28	-x,y+1/2,z,-1	{ m'₁₀₀ \| 0 1/2 0 }
29	x+1/2,-y,z,-1	{ m'₀₁₀ \| 1/2 0 0 }
30	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }
31	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
32	y+1/2,x+1/2,z,-1	{ m'_1-10 \| 1/2 1/2 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,z,+1	4⁺₀₀₁
3	y,-x,z,+1	4^-₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,y,-z,+1	2₀₁₀
6	-x,-y,z,+1	2₀₀₁
7	y,x,-z,+1	2₁₁₀
8	-y,-x,-z,+1	2_1-10
9	-x,-y,-z,+1	-1
10	y,-x,-z,+1	-4⁺₀₀₁
11	-y,x,-z,+1	-4^-₀₀₁
12	-x,y,z,+1	m₁₀₀
13	x,-y,z,+1	m₀₁₀
14	x,y,-z,+1	m₀₀₁
15	-y,-x,z,+1	m₁₁₀
16	y,x,z,+1	m_1-10
1' + set click here to show and hide
17	x,y,z,-1	1'
18	-y,x,z,-1	4'⁺₀₀₁
19	y,-x,z,-1	4'^-₀₀₁
20	x,-y,-z,-1	2'₁₀₀
21	-x,y,-z,-1	2'₀₁₀
22	-x,-y,z,-1	2'₀₀₁
23	y,x,-z,-1	2'₁₁₀
24	-y,-x,-z,-1	2'_1-10
25	-x,-y,-z,-1	-1'
26	y,-x,-z,-1	-4'⁺₀₀₁
27	-y,x,-z,-1	-4'^-₀₀₁
28	-x,y,z,-1	m'₁₀₀
29	x,-y,z,-1	m'₀₁₀
30	x,y,-z,-1	m'₀₀₁
31	-y,-x,z,-1	m'₁₁₀
32	y,x,z,-1	m'_1-10

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Er1	Er	0.25000	0.25000	0.25000	1.	4	0,0,m_z	0.0	0.0	7.90(3)	7.90
Fe1	Fe	0.00000	0.00000	0.25000	0.5	8	m_x,-m_x,m_z	0.0	0.0	2.43(2)	2.43

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Cu1	Cu	0.00000	0.00000	0.25000	0.5	8
Ge1	Ge	0.52350	0.25000	0.00000	1.	16
O1	O	0.63310	0.36690	0.09290	1.	16
O2	O	0.15750	0.06170	0.12850	1.	32

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 Er1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	0,0,m_z	0.00000	0.00000	7.90000
2	0.75000	0.75000	0.25000	0,0,m_z	0.00000	0.00000	7.90000
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3	0.25000	0.25000	0.75000	0,0,-m_z	0.00000	0.00000	-7.90000
4	0.75000	0.75000	0.75000	0,0,-m_z	0.00000	0.00000	-7.90000

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	0.00000	0.00000	0.25000	m_x,-m_x,m_z	0.00000	0.00000	2.43000
2	0.50000	0.00000	0.25000	m_x,m_x,m_z	0.00000	0.00000	2.43000
3	0.00000	0.50000	0.25000	-m_x,-m_x,m_z	0.00000	0.00000	2.43000
4	0.50000	0.50000	0.25000	-m_x,m_x,m_z	0.00000	0.00000	2.43000
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5	0.00000	0.00000	0.75000	-m_x,m_x,-m_z	0.00000	0.00000	-2.43000
6	0.50000	0.00000	0.75000	-m_x,-m_x,-m_z	0.00000	0.00000	-2.43000
7	0.00000	0.50000	0.75000	m_x,m_x,-m_z	0.00000	0.00000	-2.43000
8	0.50000	0.50000	0.75000	m_x,-m_x,-m_z	0.00000	0.00000	-2.43000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cu1:

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

Set of atoms in the unit cell related by symmetry with the atom Ge1:

Atom	x	y	z
1	0.52350	0.25000	0.00000
2	0.25000	0.52350	0.00000
3	0.25000	0.97650	0.00000
4	0.97650	0.25000	0.00000
5	0.47650	0.75000	0.50000
6	0.75000	0.47650	0.50000
7	0.75000	0.02350	0.50000
8	0.02350	0.75000	0.50000
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9	0.52350	0.25000	0.50000
10	0.25000	0.52350	0.50000
11	0.25000	0.97650	0.50000
12	0.97650	0.25000	0.50000
13	0.47650	0.75000	0.00000
14	0.75000	0.47650	0.00000
15	0.75000	0.02350	0.00000
16	0.02350	0.75000	0.00000

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

Atom	x	y	z
1	0.63310	0.36690	0.09290
2	0.13310	0.63310	0.09290
3	0.36690	0.86690	0.09290
4	0.63310	0.13310	0.90710
5	0.86690	0.36690	0.90710
6	0.86690	0.13310	0.09290
7	0.36690	0.63310	0.90710
8	0.13310	0.86690	0.90710
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9	0.63310	0.36690	0.59290
10	0.13310	0.63310	0.59290
11	0.36690	0.86690	0.59290
12	0.63310	0.13310	0.40710
13	0.86690	0.36690	0.40710
14	0.86690	0.13310	0.59290
15	0.36690	0.63310	0.40710
16	0.13310	0.86690	0.40710

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

Atom	x	y	z
1	0.15750	0.06170	0.12850
2	0.43830	0.15750	0.12850
3	0.06170	0.34250	0.12850
4	0.15750	0.43830	0.87150
5	0.34250	0.06170	0.87150
6	0.34250	0.43830	0.12850
7	0.06170	0.15750	0.87150
8	0.43830	0.34250	0.87150
9	0.84250	0.93830	0.37150
10	0.56170	0.84250	0.37150
11	0.93830	0.65750	0.37150
12	0.84250	0.56170	0.62850
13	0.65750	0.93830	0.62850
14	0.65750	0.56170	0.37150
15	0.93830	0.84250	0.62850
16	0.56170	0.65750	0.62850
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17	0.15750	0.06170	0.62850
18	0.43830	0.15750	0.62850
19	0.06170	0.34250	0.62850
20	0.15750	0.43830	0.37150
21	0.34250	0.06170	0.37150
22	0.34250	0.43830	0.62850
23	0.06170	0.15750	0.37150
24	0.43830	0.34250	0.37150
25	0.84250	0.93830	0.87150
26	0.56170	0.84250	0.87150
27	0.93830	0.65750	0.87150
28	0.84250	0.56170	0.12850
29	0.65750	0.93830	0.12850
30	0.65750	0.56170	0.87150
31	0.93830	0.84250	0.12850
32	0.56170	0.65750	0.12850

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Er1	Er	0.25000	0.25000	0.25000	1.	4	0,0,m_z	0.0	0.0	7.90(3)	7.90
Fe1	Fe	0.00000	0.00000	0.25000	0.5	8	m_x,-m_x,m_z	0.0	0.0	2.43(2)	2.43

label	dim. small irrep	dim. full irrep	action	number of modes
mZ1-	1	1	primary	3

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