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	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
3	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
4	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
5	-z+1/2,-x+1/2,-y+1/2,+1	{ -3⁺₁₁₁ \| 1/2 1/2 1/2 }
6	-y+1/2,-z+1/2,-x+1/2,+1	{ -3^-₁₁₁ \| 1/2 1/2 1/2 }
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7	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
8	z+1/2,x+1/2,y+1/2,-1	{ 3'⁺₁₁₁ \| 1/2 1/2 1/2 }
9	y+1/2,z+1/2,x+1/2,-1	{ 3'^-₁₁₁ \| 1/2 1/2 1/2 }
10	-x,-y,-z,-1	{ -1' \| 0 }
11	-z,-x,-y,-1	{ -3'⁺₁₁₁ \| 0 }
12	-y,-z,-x,-1	{ -3'^-₁₁₁ \| 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	z,x,y,+1	3⁺₁₁₁
3	y,z,x,+1	3^-₁₁₁
4	-x,-y,-z,+1	-1
5	-z,-x,-y,+1	-3⁺₁₁₁
6	-y,-z,-x,+1	-3^-₁₁₁
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7	x,y,z,-1	1'
8	z,x,y,-1	3'⁺₁₁₁
9	y,z,x,-1	3'^-₁₁₁
10	-x,-y,-z,-1	-1'
11	-z,-x,-y,-1	-3'⁺₁₁₁
12	-y,-z,-x,-1	-3'^-₁₁₁

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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	Mn	0.00000	0.50000	0.50000	6	0,0,0	0.0	0.0	0.0	0.00
Cr1_1	Cr	0.25000	0.25000	0.25000	2	m_x,m_x,m_x	-0.69	-0.69	-0.69	1.20
Cr1_2	Cr	0.75000	0.75000	0.25000	6	m_x,m_y,m_z	-0.69	-0.69	-0.69	1.20

Non-magnetic atoms:

Label	Atom type	y	z	Multiplicity
Bi1	Bi	0.00000	0.00000	2
O1_1	O	0.3108(3)	0.1770(4)	12
O1_2	O	0.6892(3)	0.1770(4)	12

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	0.00000	0.50000	0.50000	0,0,0	0.00000	0.00000	0.00000
2	0.50000	0.00000	0.50000	0,0,0	0.00000	0.00000	0.00000
3	0.50000	0.50000	0.00000	0,0,0	0.00000	0.00000	0.00000
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4	0.50000	0.00000	0.00000	0,0,0	0.00000	0.00000	0.00000
5	0.00000	0.50000	0.00000	0,0,0	0.00000	0.00000	0.00000
6	0.00000	0.00000	0.50000	0,0,0	0.00000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.25000	m_x,m_x,m_x	-0.69000	-0.69000	-0.69000
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2	0.75000	0.75000	0.75000	-m_x,-m_x,-m_x	0.69000	0.69000	0.69000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.75000	0.25000	m_x,m_y,m_z	-0.69000	-0.69000	-0.69000
2	0.25000	0.75000	0.75000	m_z,m_x,m_y	-0.69000	-0.69000	-0.69000
3	0.75000	0.25000	0.75000	m_y,m_z,m_x	-0.69000	-0.69000	-0.69000
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4	0.25000	0.25000	0.75000	-m_x,-m_y,-m_z	0.69000	0.69000	0.69000
5	0.75000	0.25000	0.25000	-m_z,-m_x,-m_y	0.69000	0.69000	0.69000
6	0.25000	0.75000	0.25000	-m_y,-m_z,-m_x	0.69000	0.69000	0.69000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.00000	0.00000
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2	0.50000	0.50000	0.50000

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

Atom	x	y	z
1	0.00000	0.31080	0.17700
2	0.17700	0.00000	0.31080
3	0.31080	0.17700	0.00000
4	0.50000	0.18920	0.32300
5	0.32300	0.50000	0.18920
6	0.18920	0.32300	0.50000
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7	0.50000	0.81080	0.67700
8	0.67700	0.50000	0.81080
9	0.81080	0.67700	0.50000
10	0.00000	0.68920	0.82300
11	0.82300	0.00000	0.68920
12	0.68920	0.82300	0.00000

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

Atom	x	y	z
1	0.00000	0.68920	0.17700
2	0.17700	0.00000	0.68920
3	0.68920	0.17700	0.00000
4	0.50000	0.81080	0.32300
5	0.32300	0.50000	0.81080
6	0.81080	0.32300	0.50000
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7	0.50000	0.18920	0.67700
8	0.67700	0.50000	0.18920
9	0.18920	0.67700	0.50000
10	0.00000	0.31080	0.82300
11	0.82300	0.00000	0.31080
12	0.31080	0.82300	0.00000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.50000	0.50000	6	0,0,0	0.0	0.0	0.0	0.00
Cr1_1	Cr	0.25000	0.25000	0.25000	2	m_x,m_x,m_x	-0.69	-0.69	-0.69	1.20
Cr1_2	Cr	0.75000	0.75000	0.25000	6	m_x,m_y,m_z	-0.69	-0.69	-0.69	1.20

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