MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the parent setting (a_p,b_p,c_p) to the standard setting of the parent space group (a_pst,b_pst,c_pst):

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

origin shift
0	a_p
1/4	b_p
-1/8	c_p

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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
1	0	0	a_p
0	2	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+3/4,+1	{ 2₀₁₀ \| 1/2 1/2 3/4 }
3	-x,-y+1/4,-z+1/4,+1	{ -1 \| 0 1/4 1/4 }
4	x+1/2,-y+3/4,z+1/2,+1	{ m₀₁₀ \| 1/2 3/4 1/2 }
5	-x+1/2,-y+1/4,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/4 1/2 }
6	x,-y+3/4,-z+1/4,-1	{ 2'₁₀₀ \| 0 3/4 1/4 }
7	x+1/2,y,-z+3/4,-1	{ m'₀₀₁ \| 1/2 0 3/4 }
8	-x,y+1/2,z,-1	{ m'₁₀₀ \| 0 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):

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

origin shift
0	a
1/8	b
1/8	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
5	-x,-y,z,-1	2'₀₀₁
6	x,-y,-z,-1	2'₁₀₀
7	x,y,-z,-1	m'₀₀₁
8	-x,y,z,-1	m'₁₀₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.00000	8	m_x,m_y,m_z	-4.57	0.0	4.57
Mn2_1	Mn	0.00000	0.12500	0.62500	4	0,m_y,m_z	1.38	3.23	3.51
Mn2_2	Mn	0.00000	0.37500	0.62500	4	m_x,m_y,m_z	1.38	-3.23	3.51
Mn2_3	Mn	0.25000	0.00000	0.37500	8	m_x,m_y,m_z	1.3	2.85	3.13

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.00000	0.11350	0.38300	8
O1_2	O	0.77300	0.25000	0.63300	8
O1_3	O	0.72700	0.25000	0.11700	8
O1_4	O	0.50000	0.36350	0.88300	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_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-4.57000
2	0.50000	0.50000	0.75000	-m_x,m_y,-m_z	-4.57000
3	0.00000	0.25000	0.25000	m_x,m_y,m_z	-4.57000
4	0.50000	0.75000	0.50000	-m_x,m_y,-m_z	-4.57000
5	0.50000	0.25000	0.50000	m_x,m_y,-m_z	-4.57000
6	0.00000	0.75000	0.25000	-m_x,m_y,m_z	-4.57000
7	0.50000	0.00000	0.75000	m_x,m_y,-m_z	-4.57000
8	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-4.57000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2_1:

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.12500	0.62500	0,m_y,m_z	1.38000	3.23000
2	0.50000	0.62500	0.12500	0,m_y,-m_z	1.38000	-3.23000
3	0.50000	0.12500	0.12500	0,m_y,-m_z	1.38000	-3.23000
4	0.00000	0.62500	0.62500	0,m_y,m_z	1.38000	3.23000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2_2:

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.37500	0.62500	m_x,m_y,m_z	1.38000	-3.23000
2	0.50000	0.87500	0.12500	-m_x,m_y,-m_z	1.38000	3.23000
3	0.00000	0.87500	0.62500	m_x,m_y,m_z	1.38000	-3.23000
4	0.50000	0.37500	0.12500	-m_x,m_y,-m_z	1.38000	3.23000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2_3:

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.25000	0.00000	0.37500	m_x,m_y,m_z	1.30000	2.85000
2	0.25000	0.50000	0.37500	-m_x,m_y,-m_z	1.30000	-2.85000
3	0.75000	0.25000	0.87500	m_x,m_y,m_z	1.30000	2.85000
4	0.75000	0.75000	0.87500	-m_x,m_y,-m_z	1.30000	-2.85000
5	0.25000	0.25000	0.87500	m_x,m_y,-m_z	1.30000	-2.85000
6	0.25000	0.75000	0.87500	-m_x,m_y,m_z	1.30000	2.85000
7	0.75000	0.00000	0.37500	m_x,m_y,-m_z	1.30000	-2.85000
8	0.75000	0.50000	0.37500	-m_x,m_y,m_z	1.30000	2.85000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.00000	0.11350	0.38300
2	0.50000	0.61350	0.36700
3	0.00000	0.13650	0.86700
4	0.50000	0.63650	0.88300
5	0.50000	0.13650	0.88300
6	0.00000	0.63650	0.86700
7	0.50000	0.11350	0.36700
8	0.00000	0.61350	0.38300

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

Atom	x	y	z
1	0.77300	0.25000	0.63300
2	0.72700	0.75000	0.11700
3	0.22700	0.00000	0.61700
4	0.27300	0.50000	0.13300
5	0.72700	0.00000	0.13300
6	0.77300	0.50000	0.61700
7	0.27300	0.25000	0.11700
8	0.22700	0.75000	0.63300

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.72700	0.25000	0.11700
2	0.77300	0.75000	0.63300
3	0.27300	0.00000	0.13300
4	0.22700	0.50000	0.61700
5	0.77300	0.00000	0.61700
6	0.72700	0.50000	0.13300
7	0.22700	0.25000	0.63300
8	0.27300	0.75000	0.11700

Set of atoms in the unit cell related by symmetry with the atom O1_4:

Atom	x	y	z
1	0.50000	0.36350	0.88300
2	0.00000	0.86350	0.86700
3	0.50000	0.88650	0.36700
4	0.00000	0.38650	0.38300
5	0.00000	0.88650	0.38300
6	0.50000	0.38650	0.36700
7	0.00000	0.36350	0.86700
8	0.50000	0.86350	0.88300

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.00000	8	m_x,m_y,m_z	-4.57	0.0	4.57
Mn2_1	Mn	0.00000	0.12500	0.62500	4	0,m_y,m_z	1.38	3.23	3.51
Mn2_2	Mn	0.00000	0.37500	0.62500	4	m_x,m_y,m_z	1.38	-3.23	3.51
Mn2_3	Mn	0.25000	0.00000	0.37500	8	m_x,m_y,m_z	1.3	2.85	3.13

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mGM5+	2	2	special	primary	4
mSM3	4	2	special	primary	4
mM2	2	2	special	secondary	3	no

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

Mn₃O₄ (#2.90)

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

Mn3O4 (#2.90)

Mn₃O₄ (#2.90)