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	x+1/2,-y,-z,+1	{ 2₁₀₀ \| 1/2 0 0 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y,z,+1	{ m₁₀₀ \| 1/2 0 0 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
11	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
12	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
13	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
14	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }
15	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }
16	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }

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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	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
9	x,y,z,-1	1'
10	x,-y,-z,-1	2'₁₀₀
11	-x,y,-z,-1	2'₀₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	-x,y,z,-1	m'₁₀₀
15	x,-y,z,-1	m'₀₁₀
16	x,y,-z,-1	m'₀₀₁

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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\|
Ni1_1	Ni	0.847	0.25	0.749	1	8	0,m_y,0	0.0	0.85(15)	0.0	0.85
Ni1_2	Ni	0.347	0.25	0.999	1	8	0,m_y,0	0.0	0.15(5)	0.0	0.15

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1_1	La	0.25	0.75	0.49915		4
La1_2	La	0.25	0.25	0.75085	0.666667	4
Pr1_1	Pr	0.25	0.75	0.49915	0.333333	4
Pr1_2	Pr	0.25	0.25	0.75085	0.333333	4
La2_1	La	0.0683	0.75	0.50415	0.666667	8
La2_2	La	0.4317	0.25	0.74585	0.666667	8
Pr2_1	Pr	0.0683	0.75	0.50415	0.333333	8
Pr2_2	Pr	0.4317	0.25	0.74585	0.333333	8
O1_1	O	0.75	0.75	0.52565	0.968	4
O1_2	O	0.75	0.25	0.72435	0.968	4
O2_1	O	0.9546	0.75	0.4788	1	8
O2_2	O	0.5454	0.25	0.7712	1	8
O3	O	0.8563	0.5	0.625	1	16
O4	O	0.8376	0	0.875	1	16

[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 Ni1_1:

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.84700	0.25000	0.74900	0,m_y,0	0.85000
2	0.34700	0.75000	0.25100	0,-m_y,0	-0.85000
3	0.15300	0.75000	0.25100	0,m_y,0	0.85000
4	0.65300	0.25000	0.74900	0,-m_y,0	-0.85000
5	0.84700	0.25000	0.24900	0,-m_y,0	-0.85000
6	0.34700	0.75000	0.75100	0,m_y,0	0.85000
7	0.15300	0.75000	0.75100	0,-m_y,0	-0.85000
8	0.65300	0.25000	0.24900	0,m_y,0	0.85000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_2:

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.34700	0.25000	0.99900	0,m_y,0	0.15000
2	0.84700	0.75000	0.00100	0,-m_y,0	-0.15000
3	0.65300	0.75000	0.00100	0,m_y,0	0.15000
4	0.15300	0.25000	0.99900	0,-m_y,0	-0.15000
5	0.34700	0.25000	0.49900	0,-m_y,0	-0.15000
6	0.84700	0.75000	0.50100	0,m_y,0	0.15000
7	0.65300	0.75000	0.50100	0,-m_y,0	-0.15000
8	0.15300	0.25000	0.49900	0,m_y,0	0.15000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom La1_1:

Atom	x	y	z
1	0.25000	0.75000	0.49915
2	0.75000	0.25000	0.50085
3	0.25000	0.75000	0.99915
4	0.75000	0.25000	0.00085

Set of atoms in the unit cell related by symmetry with the atom La1_2:

Atom	x	y	z
1	0.25000	0.25000	0.75085
2	0.75000	0.75000	0.24915
3	0.25000	0.25000	0.25085
4	0.75000	0.75000	0.74915

Set of atoms in the unit cell related by symmetry with the atom Pr1_1:

Atom	x	y	z
1	0.25000	0.75000	0.49915
2	0.75000	0.25000	0.50085
3	0.25000	0.75000	0.99915
4	0.75000	0.25000	0.00085

Set of atoms in the unit cell related by symmetry with the atom Pr1_2:

Atom	x	y	z
1	0.25000	0.25000	0.75085
2	0.75000	0.75000	0.24915
3	0.25000	0.25000	0.25085
4	0.75000	0.75000	0.74915

Set of atoms in the unit cell related by symmetry with the atom La2_1:

Atom	x	y	z
1	0.06830	0.75000	0.50415
2	0.56830	0.25000	0.49585
3	0.93170	0.25000	0.49585
4	0.43170	0.75000	0.50415
5	0.06830	0.75000	0.00415
6	0.56830	0.25000	0.99585
7	0.93170	0.25000	0.99585
8	0.43170	0.75000	0.00415

Set of atoms in the unit cell related by symmetry with the atom La2_2:

Atom	x	y	z
1	0.43170	0.25000	0.74585
2	0.93170	0.75000	0.25415
3	0.56830	0.75000	0.25415
4	0.06830	0.25000	0.74585
5	0.43170	0.25000	0.24585
6	0.93170	0.75000	0.75415
7	0.56830	0.75000	0.75415
8	0.06830	0.25000	0.24585

Set of atoms in the unit cell related by symmetry with the atom Pr2_1:

Atom	x	y	z
1	0.06830	0.75000	0.50415
2	0.56830	0.25000	0.49585
3	0.93170	0.25000	0.49585
4	0.43170	0.75000	0.50415
5	0.06830	0.75000	0.00415
6	0.56830	0.25000	0.99585
7	0.93170	0.25000	0.99585
8	0.43170	0.75000	0.00415

Set of atoms in the unit cell related by symmetry with the atom Pr2_2:

Atom	x	y	z
1	0.43170	0.25000	0.74585
2	0.93170	0.75000	0.25415
3	0.56830	0.75000	0.25415
4	0.06830	0.25000	0.74585
5	0.43170	0.25000	0.24585
6	0.93170	0.75000	0.75415
7	0.56830	0.75000	0.75415
8	0.06830	0.25000	0.24585

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.75000	0.75000	0.52565
2	0.25000	0.25000	0.47435
3	0.75000	0.75000	0.02565
4	0.25000	0.25000	0.97435

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.75000	0.25000	0.72435
2	0.25000	0.75000	0.27565
3	0.75000	0.25000	0.22435
4	0.25000	0.75000	0.77565

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.95460	0.75000	0.47880
2	0.45460	0.25000	0.52120
3	0.04540	0.25000	0.52120
4	0.54540	0.75000	0.47880
5	0.95460	0.75000	0.97880
6	0.45460	0.25000	0.02120
7	0.04540	0.25000	0.02120
8	0.54540	0.75000	0.97880

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.54540	0.25000	0.77120
2	0.04540	0.75000	0.22880
3	0.45460	0.75000	0.22880
4	0.95460	0.25000	0.77120
5	0.54540	0.25000	0.27120
6	0.04540	0.75000	0.72880
7	0.45460	0.75000	0.72880
8	0.95460	0.25000	0.27120

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

Atom	x	y	z
1	0.85630	0.50000	0.62500
2	0.35630	0.50000	0.37500
3	0.14370	0.00000	0.37500
4	0.64370	0.00000	0.62500
5	0.14370	0.50000	0.37500
6	0.64370	0.50000	0.62500
7	0.85630	0.00000	0.62500
8	0.35630	0.00000	0.37500
9	0.85630	0.50000	0.12500
10	0.35630	0.50000	0.87500
11	0.14370	0.00000	0.87500
12	0.64370	0.00000	0.12500
13	0.14370	0.50000	0.87500
14	0.64370	0.50000	0.12500
15	0.85630	0.00000	0.12500
16	0.35630	0.00000	0.87500

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.83760	0.00000	0.87500
2	0.33760	0.00000	0.12500
3	0.16240	0.50000	0.12500
4	0.66240	0.50000	0.87500
5	0.16240	0.00000	0.12500
6	0.66240	0.00000	0.87500
7	0.83760	0.50000	0.87500
8	0.33760	0.50000	0.12500
9	0.83760	0.00000	0.37500
10	0.33760	0.00000	0.62500
11	0.16240	0.50000	0.62500
12	0.66240	0.50000	0.37500
13	0.16240	0.00000	0.62500
14	0.66240	0.00000	0.37500
15	0.83760	0.50000	0.37500
16	0.33760	0.50000	0.62500

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1_1	Ni	0.847	0.25	0.749	8	0,m_y,0	0.0	0.85(15)	0.0	0.85
Ni1_2	Ni	0.347	0.25	0.999	8	0,m_y,0	0.0	0.15(5)	0.0	0.15

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mDT1	2	1	special	primary	2

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

La₂PrNi₂O₇ (#1.891)

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

La2PrNi2O7 (#1.891)

La₂PrNi₂O₇ (#1.891)