MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

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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	-x,y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
4	x,-y,z,+1	{ m₀₁₀ \| 0 }
(1/2,1/2,1/2) + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
11	-x,-y,-z,-1	{ -1' \| 0 }
12	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
(1/2,1/2,0)' + set click here to show and hide
13	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
14	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
15	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
16	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

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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	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	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\|
Fe1	Fe	0.00000	0.00000	0.25000	4	0,m_y,0	0.0	4.39	0.0	4.39

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Bi1	Bi	0.62067	0.00000	0.46210	8
Bi2	Bi	0.32041	0.00000	0.33110	8
S1	S	0.97067	0.00000	0.345395	8
S2	S	0.25256	0.00000	0.07115	8
S3	S	0.35269	0.00000	0.22608	8
S4	S	0.00000	0.50000	0.00000	4

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	0.00000	0.00000	0.25000	0,m_y,0	0.00000	4.39000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.75000	0,m_y,0	0.00000	4.39000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.75000	0,-m_y,0	0.00000	-4.39000	0.00000
(1/2,1/2,0)' + set click here to show and hide
4	0.50000	0.50000	0.25000	0,-m_y,0	0.00000	-4.39000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Bi1:

Atom	x	y	z
1	0.62067	0.00000	0.46210
2	0.37933	0.00000	0.03790
(1/2,1/2,1/2) + set click here to show and hide
3	0.12067	0.50000	0.96210
4	0.87933	0.50000	0.53790
(0,0,1/2)' + set click here to show and hide
5	0.62067	0.00000	0.96210
6	0.37933	0.00000	0.53790
(1/2,1/2,0)' + set click here to show and hide
7	0.12067	0.50000	0.46210
8	0.87933	0.50000	0.03790

Set of atoms in the unit cell related by symmetry with the atom Bi2:

Atom	x	y	z
1	0.32041	0.00000	0.33110
2	0.67959	0.00000	0.16890
(1/2,1/2,1/2) + set click here to show and hide
3	0.82041	0.50000	0.83110
4	0.17959	0.50000	0.66890
(0,0,1/2)' + set click here to show and hide
5	0.32041	0.00000	0.83110
6	0.67959	0.00000	0.66890
(1/2,1/2,0)' + set click here to show and hide
7	0.82041	0.50000	0.33110
8	0.17959	0.50000	0.16890

Set of atoms in the unit cell related by symmetry with the atom S1:

Atom	x	y	z
1	0.97067	0.00000	0.34540
2	0.02933	0.00000	0.15460
(1/2,1/2,1/2) + set click here to show and hide
3	0.47067	0.50000	0.84540
4	0.52933	0.50000	0.65461
(0,0,1/2)' + set click here to show and hide
5	0.97067	0.00000	0.84540
6	0.02933	0.00000	0.65461
(1/2,1/2,0)' + set click here to show and hide
7	0.47067	0.50000	0.34540
8	0.52933	0.50000	0.15461

Set of atoms in the unit cell related by symmetry with the atom S2:

Atom	x	y	z
1	0.25256	0.00000	0.07115
2	0.74744	0.00000	0.42885
(1/2,1/2,1/2) + set click here to show and hide
3	0.75256	0.50000	0.57115
4	0.24744	0.50000	0.92885
(0,0,1/2)' + set click here to show and hide
5	0.25256	0.00000	0.57115
6	0.74744	0.00000	0.92885
(1/2,1/2,0)' + set click here to show and hide
7	0.75256	0.50000	0.07115
8	0.24744	0.50000	0.42885

Set of atoms in the unit cell related by symmetry with the atom S3:

Atom	x	y	z
1	0.35269	0.00000	0.22608
2	0.64731	0.00000	0.27392
(1/2,1/2,1/2) + set click here to show and hide
3	0.85269	0.50000	0.72608
4	0.14731	0.50000	0.77392
(0,0,1/2)' + set click here to show and hide
5	0.35269	0.00000	0.72608
6	0.64731	0.00000	0.77392
(1/2,1/2,0)' + set click here to show and hide
7	0.85269	0.50000	0.22608
8	0.14731	0.50000	0.27392

Set of atoms in the unit cell related by symmetry with the atom S4:

Atom	x	y	z
1	0.00000	0.50000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.50000
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.50000	0.50000
(1/2,1/2,0)' + set click here to show and hide
4	0.50000	0.00000	0.00000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.25000	4	0,m_y,0	0.0	4.39	0.0	4.39

label	dim. small irrep	dim. full irrep	action	number of modes
mM2-	1	1	primary	1

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