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):

a	b	c
2	0	0	a_p
0	1	0	b_p
0	0	1	c_p

origin shift
0	a_p
0	b_p
0	c_p

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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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x+1/2,-y,-z,+1	{ -1 \| 1/2 0 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
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5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }

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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):

a_s	b_s	c_s
1	0	1	a
0	1	0	b
-2	0	-1	c

origin shift
1/4	a
0	b
0	c

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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
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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	0.25000	0.00000	0.00000	4	m_x,m_y,m_z	2.8(1)	1.5(1)	-0.5(2)	3.23

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Pb1	Pb	0.22075	0.23983	0.57470	8
Pb2	Pb	0.23190	0.14056	0.81770	8
Sb1	Sb	0.44095	0.04877	0.60418	8
Sb2	Sb	0.45545	0.93675	0.81978	8
Sb3	Sb	0.44070	0.15908	0.36996	8
S1	S	0.22740	0.10210	0.49700	8
S2	S	0.47460	0.15910	0.68260	8
S3	S	0.48835	0.04370	0.90420	8
S4	S	0.46505	0.26910	0.44790	8
S5	S	0.23450	0.00380	0.71410	8
S6	S	0.21150	0.29640	0.77570	8
S7	S	0.25630	0.39370	0.58120	8

[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 Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.00000	m_x,m_y,m_z	2.80000	1.50000	-0.50000
2	0.75000	0.50000	0.50000	-m_x,m_y,-m_z	-2.80000	1.50000	0.50000
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3	0.75000	0.00000	0.00000	-m_x,-m_y,-m_z	-2.80000	-1.50000	0.50000
4	0.25000	0.50000	0.50000	m_x,-m_y,m_z	2.80000	-1.50000	-0.50000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Pb1:

Atom	x	y	z
1	0.22075	0.23983	0.57470
2	0.77925	0.73983	0.92530
3	0.27925	0.76017	0.42530
4	0.72075	0.26017	0.07470
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5	0.72075	0.23983	0.57470
6	0.27925	0.73983	0.92530
7	0.77925	0.76017	0.42530
8	0.22075	0.26017	0.07470

Set of atoms in the unit cell related by symmetry with the atom Pb2:

Atom	x	y	z
1	0.23190	0.14056	0.81770
2	0.76810	0.64056	0.68230
3	0.26810	0.85944	0.18230
4	0.73190	0.35944	0.31770
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5	0.73190	0.14056	0.81770
6	0.26810	0.64056	0.68230
7	0.76810	0.85944	0.18230
8	0.23190	0.35944	0.31770

Set of atoms in the unit cell related by symmetry with the atom Sb1:

Atom	x	y	z
1	0.44095	0.04877	0.60418
2	0.55905	0.54877	0.89582
3	0.05905	0.95123	0.39582
4	0.94095	0.45123	0.10418
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5	0.94095	0.04877	0.60418
6	0.05905	0.54877	0.89582
7	0.55905	0.95123	0.39582
8	0.44095	0.45123	0.10418

Set of atoms in the unit cell related by symmetry with the atom Sb2:

Atom	x	y	z
1	0.45545	0.93675	0.81978
2	0.54455	0.43675	0.68022
3	0.04455	0.06325	0.18022
4	0.95545	0.56325	0.31978
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5	0.95545	0.93675	0.81978
6	0.04455	0.43675	0.68022
7	0.54455	0.06325	0.18022
8	0.45545	0.56325	0.31978

Set of atoms in the unit cell related by symmetry with the atom Sb3:

Atom	x	y	z
1	0.44070	0.15908	0.36996
2	0.55930	0.65908	0.13004
3	0.05930	0.84092	0.63004
4	0.94070	0.34092	0.86996
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5	0.94070	0.15908	0.36996
6	0.05930	0.65908	0.13004
7	0.55930	0.84092	0.63004
8	0.44070	0.34092	0.86996

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

Atom	x	y	z
1	0.22740	0.10210	0.49700
2	0.77260	0.60210	0.00300
3	0.27260	0.89790	0.50300
4	0.72740	0.39790	0.99700
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5	0.72740	0.10210	0.49700
6	0.27260	0.60210	0.00300
7	0.77260	0.89790	0.50300
8	0.22740	0.39790	0.99700

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

Atom	x	y	z
1	0.47460	0.15910	0.68260
2	0.52540	0.65910	0.81740
3	0.02540	0.84090	0.31740
4	0.97460	0.34090	0.18260
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5	0.97460	0.15910	0.68260
6	0.02540	0.65910	0.81740
7	0.52540	0.84090	0.31740
8	0.47460	0.34090	0.18260

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

Atom	x	y	z
1	0.48835	0.04370	0.90420
2	0.51165	0.54370	0.59580
3	0.01165	0.95630	0.09580
4	0.98835	0.45630	0.40420
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5	0.98835	0.04370	0.90420
6	0.01165	0.54370	0.59580
7	0.51165	0.95630	0.09580
8	0.48835	0.45630	0.40420

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

Atom	x	y	z
1	0.46505	0.26910	0.44790
2	0.53495	0.76910	0.05210
3	0.03495	0.73090	0.55210
4	0.96505	0.23090	0.94790
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5	0.96505	0.26910	0.44790
6	0.03495	0.76910	0.05210
7	0.53495	0.73090	0.55210
8	0.46505	0.23090	0.94790

Set of atoms in the unit cell related by symmetry with the atom S5:

Atom	x	y	z
1	0.23450	0.00380	0.71410
2	0.76550	0.50380	0.78590
3	0.26550	0.99620	0.28590
4	0.73450	0.49620	0.21410
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5	0.73450	0.00380	0.71410
6	0.26550	0.50380	0.78590
7	0.76550	0.99620	0.28590
8	0.23450	0.49620	0.21410

Set of atoms in the unit cell related by symmetry with the atom S6:

Atom	x	y	z
1	0.21150	0.29640	0.77570
2	0.78850	0.79640	0.72430
3	0.28850	0.70360	0.22430
4	0.71150	0.20360	0.27570
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5	0.71150	0.29640	0.77570
6	0.28850	0.79640	0.72430
7	0.78850	0.70360	0.22430
8	0.21150	0.20360	0.27570

Set of atoms in the unit cell related by symmetry with the atom S7:

Atom	x	y	z
1	0.25630	0.39370	0.58120
2	0.74370	0.89370	0.91880
3	0.24370	0.60630	0.41880
4	0.75630	0.10630	0.08120
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5	0.75630	0.39370	0.58120
6	0.24370	0.89370	0.91880
7	0.74370	0.60630	0.41880
8	0.25630	0.10630	0.08120

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.25000	0.00000	0.00000	4	m_x,m_y,m_z	2.8(1)	1.5(1)	-0.5(2)	3.23

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

label	dim. small irrep	dim. full irrep	action	number of modes
mY1-	1	1	primary	3

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

FePb₄Sb₆S₁₄ (#1.660)

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

FePb4Sb6S14 (#1.660)

FePb₄Sb₆S₁₄ (#1.660)