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+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x+1/2,-y,-z,+1	{ -1 \| 1/2 0 0 }
4	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
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5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 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	0	a
0	1	0	b
0	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	-1
3	-x,y,-z,+1	2₀₁₀
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	-1'
7	-x,y,-z,-1	2'₀₁₀
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\|
Mn1	Mn2+	0.25000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	3.2(1)	0.0	3.20

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Pb1	Pb	0.21765	0.23947	0.57327	8
Pb2	Pb	0.23005	0.14075	0.81386	8
Sb1	Sb	0.44080	0.04837	0.60328	8
Sb2	Sb	0.45480	0.93673	0.81873	8
Sb3	Sb	0.43795	0.15916	0.36946	8
S1	S	0.22450	0.10140	0.49640	8
S2	S	0.47150	0.15960	0.68170	8
S3	S	0.48700	0.04530	0.90060	8
S4	S	0.46000	0.26950	0.44990	8
S5	S	0.23400	0.00310	0.71400	8
S6	S	0.20600	0.29660	0.77500	8
S7	S	0.25600	0.39280	0.58360	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 Mn1:

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	0.00000	3.20000	0.00000
2	0.25000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	3.20000	0.00000
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3	0.75000	0.00000	0.00000	-m_x,-m_y,-m_z	0.00000	-3.20000	0.00000
4	0.75000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	-3.20000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.21765	0.23947	0.57327
2	0.28235	0.73947	0.92673
3	0.28235	0.76053	0.42673
4	0.21765	0.26053	0.07327
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5	0.71765	0.23947	0.57327
6	0.78235	0.73947	0.92673
7	0.78235	0.76053	0.42673
8	0.71765	0.26053	0.07327

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

Atom	x	y	z
1	0.23005	0.14075	0.81386
2	0.26995	0.64075	0.68614
3	0.26995	0.85925	0.18614
4	0.23005	0.35925	0.31386
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5	0.73005	0.14075	0.81386
6	0.76995	0.64075	0.68614
7	0.76995	0.85925	0.18614
8	0.73005	0.35925	0.31386

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

Atom	x	y	z
1	0.44080	0.04837	0.60328
2	0.05920	0.54837	0.89672
3	0.05920	0.95163	0.39672
4	0.44080	0.45163	0.10328
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5	0.94080	0.04837	0.60328
6	0.55920	0.54837	0.89672
7	0.55920	0.95163	0.39672
8	0.94080	0.45163	0.10328

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

Atom	x	y	z
1	0.45480	0.93673	0.81873
2	0.04520	0.43673	0.68127
3	0.04520	0.06327	0.18127
4	0.45480	0.56327	0.31873
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5	0.95480	0.93673	0.81873
6	0.54520	0.43673	0.68127
7	0.54520	0.06327	0.18127
8	0.95480	0.56327	0.31873

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

Atom	x	y	z
1	0.43795	0.15916	0.36946
2	0.06205	0.65916	0.13054
3	0.06205	0.84084	0.63054
4	0.43795	0.34084	0.86946
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5	0.93795	0.15916	0.36946
6	0.56205	0.65916	0.13054
7	0.56205	0.84084	0.63054
8	0.93795	0.34084	0.86946

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

Atom	x	y	z
1	0.22450	0.10140	0.49640
2	0.27550	0.60140	0.00360
3	0.27550	0.89860	0.50360
4	0.22450	0.39860	0.99640
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5	0.72450	0.10140	0.49640
6	0.77550	0.60140	0.00360
7	0.77550	0.89860	0.50360
8	0.72450	0.39860	0.99640

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

Atom	x	y	z
1	0.47150	0.15960	0.68170
2	0.02850	0.65960	0.81830
3	0.02850	0.84040	0.31830
4	0.47150	0.34040	0.18170
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5	0.97150	0.15960	0.68170
6	0.52850	0.65960	0.81830
7	0.52850	0.84040	0.31830
8	0.97150	0.34040	0.18170

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

Atom	x	y	z
1	0.48700	0.04530	0.90060
2	0.01300	0.54530	0.59940
3	0.01300	0.95470	0.09940
4	0.48700	0.45470	0.40060
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5	0.98700	0.04530	0.90060
6	0.51300	0.54530	0.59940
7	0.51300	0.95470	0.09940
8	0.98700	0.45470	0.40060

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

Atom	x	y	z
1	0.46000	0.26950	0.44990
2	0.04000	0.76950	0.05010
3	0.04000	0.73050	0.55010
4	0.46000	0.23050	0.94990
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5	0.96000	0.26950	0.44990
6	0.54000	0.76950	0.05010
7	0.54000	0.73050	0.55010
8	0.96000	0.23050	0.94990

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

Atom	x	y	z
1	0.23400	0.00310	0.71400
2	0.26600	0.50310	0.78600
3	0.26600	0.99690	0.28600
4	0.23400	0.49690	0.21400
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5	0.73400	0.00310	0.71400
6	0.76600	0.50310	0.78600
7	0.76600	0.99690	0.28600
8	0.73400	0.49690	0.21400

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

Atom	x	y	z
1	0.20600	0.29660	0.77500
2	0.29400	0.79660	0.72500
3	0.29400	0.70340	0.22500
4	0.20600	0.20340	0.27500
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5	0.70600	0.29660	0.77500
6	0.79400	0.79660	0.72500
7	0.79400	0.70340	0.22500
8	0.70600	0.20340	0.27500

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

Atom	x	y	z
1	0.25600	0.39280	0.58360
2	0.24400	0.89280	0.91640
3	0.24400	0.60720	0.41640
4	0.25600	0.10720	0.08360
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5	0.75600	0.39280	0.58360
6	0.74400	0.89280	0.91640
7	0.74400	0.60720	0.41640
8	0.75600	0.10720	0.08360

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn2+	0.25000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	3.2(1)	0.0	3.20

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

label	dim. small irrep	dim. full irrep	action
mY2-	1	1	primary

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

MnPb₄Sb₆S₁₄ (#1.63)

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

MnPb4Sb6S14 (#1.63)

MnPb₄Sb₆S₁₄ (#1.63)