MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
(1/2,1/2,1/2) + set click here to show and hide
2	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.00000	0.00000	0.50000	2	m_x,m_y,m_z	0.601(4)	0.601(4)	0.15(2)	0.86
Cu1_2	Cu	0.50000	0.00000	0.25000	2	m_x,m_y,m_z	-0.601	-0.601	-0.15	0.86
Cu2_1	Cu	0.08300	0.25000	0.12500	2	m_x,m_y,m_z	-0.023(3)	-0.024(3)	0.2	0.20
Cu2_2	Cu	0.91700	0.75000	0.12500	2	m_x,m_y,m_z	-0.023	-0.024	-0.2	0.20
Cu2_3	Cu	0.25000	0.91700	0.87500	2	m_x,m_y,m_z	0.023	0.024	0.2	0.20
Cu2_4	Cu	0.75000	0.08300	0.87500	2	m_x,m_y,m_z	0.023	0.024	-0.2	0.20

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.15600	0.06600	0.49800	2
O1_2	O	0.84400	0.93400	0.49800	2
O1_3	O	0.06600	0.84400	0.50200	2
O1_4	O	0.93400	0.15600	0.50200	2
O1_5	O	0.34400	0.06600	0.25200	2
O1_6	O	0.65600	0.93400	0.25200	2
O1_7	O	0.43400	0.84400	0.24800	2
O1_8	O	0.56600	0.15600	0.24800	2
O2_1	O	0.24700	0.25000	0.12500	2
O2_2	O	0.75300	0.75000	0.12500	2
O2_3	O	0.25000	0.75300	0.87500	2
O2_4	O	0.75000	0.24700	0.87500	2
O3_1	O	0.91600	0.25000	0.12500	2
O3_2	O	0.08400	0.75000	0.12500	2
O3_3	O	0.25000	0.08400	0.87500	2
O3_4	O	0.75000	0.91600	0.87500	2
O4_1	O	0.07100	0.18900	0.78900	2
O4_2	O	0.92900	0.81100	0.78900	2
O4_3	O	0.18900	0.92900	0.21100	2
O4_4	O	0.81100	0.07100	0.21100	2
O4_5	O	0.42900	0.18900	0.96100	2
O4_6	O	0.57100	0.81100	0.96100	2
O4_7	O	0.31100	0.92900	0.53900	2
O4_8	O	0.68900	0.07100	0.53900	2
B1_1	B	0.18300	0.14600	0.70200	2
B1_2	B	0.81700	0.85400	0.70200	2
B1_3	B	0.14600	0.81700	0.29800	2
B1_4	B	0.85400	0.18300	0.29800	2
B1_5	B	0.31700	0.14600	0.04800	2
B1_6	B	0.68300	0.85400	0.04800	2
B1_7	B	0.35400	0.81700	0.45200	2
B1_8	B	0.64600	0.18300	0.45200	2
B2_1	B	0.50300	0.25000	0.12500	2
B2_2	B	0.49700	0.75000	0.12500	2
B2_3	B	0.25000	0.49700	0.87500	2
B2_4	B	0.75000	0.50300	0.87500	2

[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 Cu1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.60100	0.60100	0.15000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.00000	m_x,m_y,m_z	0.60100	0.60100	0.15000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25000	m_x,m_y,m_z	-0.60100	-0.60100	-0.15000
(1/2,1/2,1/2) + set click here to show and hide
2	0.00000	0.50000	0.75000	m_x,m_y,m_z	-0.60100	-0.60100	-0.15000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.08300	0.25000	0.12500	m_x,m_y,m_z	-0.02300	-0.02400	0.20000
(1/2,1/2,1/2) + set click here to show and hide
2	0.58300	0.75000	0.62500	m_x,m_y,m_z	-0.02300	-0.02400	0.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.91700	0.75000	0.12500	m_x,m_y,m_z	-0.02300	-0.02400	-0.20000
(1/2,1/2,1/2) + set click here to show and hide
2	0.41700	0.25000	0.62500	m_x,m_y,m_z	-0.02300	-0.02400	-0.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.91700	0.87500	m_x,m_y,m_z	0.02300	0.02400	0.20000
(1/2,1/2,1/2) + set click here to show and hide
2	0.75000	0.41700	0.37500	m_x,m_y,m_z	0.02300	0.02400	0.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2_4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.08300	0.87500	m_x,m_y,m_z	0.02300	0.02400	-0.20000
(1/2,1/2,1/2) + set click here to show and hide
2	0.25000	0.58300	0.37500	m_x,m_y,m_z	0.02300	0.02400	-0.20000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.15600	0.06600	0.49800
(1/2,1/2,1/2) + set click here to show and hide
2	0.65600	0.56600	0.99800

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

Atom	x	y	z
1	0.84400	0.93400	0.49800
(1/2,1/2,1/2) + set click here to show and hide
2	0.34400	0.43400	0.99800

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

Atom	x	y	z
1	0.06600	0.84400	0.50200
(1/2,1/2,1/2) + set click here to show and hide
2	0.56600	0.34400	0.00200

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

Atom	x	y	z
1	0.93400	0.15600	0.50200
(1/2,1/2,1/2) + set click here to show and hide
2	0.43400	0.65600	0.00200

Set of atoms in the unit cell related by symmetry with the atom O1_5:

Atom	x	y	z
1	0.34400	0.06600	0.25200
(1/2,1/2,1/2) + set click here to show and hide
2	0.84400	0.56600	0.75200

Set of atoms in the unit cell related by symmetry with the atom O1_6:

Atom	x	y	z
1	0.65600	0.93400	0.25200
(1/2,1/2,1/2) + set click here to show and hide
2	0.15600	0.43400	0.75200

Set of atoms in the unit cell related by symmetry with the atom O1_7:

Atom	x	y	z
1	0.43400	0.84400	0.24800
(1/2,1/2,1/2) + set click here to show and hide
2	0.93400	0.34400	0.74800

Set of atoms in the unit cell related by symmetry with the atom O1_8:

Atom	x	y	z
1	0.56600	0.15600	0.24800
(1/2,1/2,1/2) + set click here to show and hide
2	0.06600	0.65600	0.74800

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

Atom	x	y	z
1	0.24700	0.25000	0.12500
(1/2,1/2,1/2) + set click here to show and hide
2	0.74700	0.75000	0.62500

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

Atom	x	y	z
1	0.75300	0.75000	0.12500
(1/2,1/2,1/2) + set click here to show and hide
2	0.25300	0.25000	0.62500

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.25000	0.75300	0.87500
(1/2,1/2,1/2) + set click here to show and hide
2	0.75000	0.25300	0.37500

Set of atoms in the unit cell related by symmetry with the atom O2_4:

Atom	x	y	z
1	0.75000	0.24700	0.87500
(1/2,1/2,1/2) + set click here to show and hide
2	0.25000	0.74700	0.37500

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.91600	0.25000	0.12500
(1/2,1/2,1/2) + set click here to show and hide
2	0.41600	0.75000	0.62500

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.08400	0.75000	0.12500
(1/2,1/2,1/2) + set click here to show and hide
2	0.58400	0.25000	0.62500

Set of atoms in the unit cell related by symmetry with the atom O3_3:

Atom	x	y	z
1	0.25000	0.08400	0.87500
(1/2,1/2,1/2) + set click here to show and hide
2	0.75000	0.58400	0.37500

Set of atoms in the unit cell related by symmetry with the atom O3_4:

Atom	x	y	z
1	0.75000	0.91600	0.87500
(1/2,1/2,1/2) + set click here to show and hide
2	0.25000	0.41600	0.37500

Set of atoms in the unit cell related by symmetry with the atom O4_1:

Atom	x	y	z
1	0.07100	0.18900	0.78900
(1/2,1/2,1/2) + set click here to show and hide
2	0.57100	0.68900	0.28900

Set of atoms in the unit cell related by symmetry with the atom O4_2:

Atom	x	y	z
1	0.92900	0.81100	0.78900
(1/2,1/2,1/2) + set click here to show and hide
2	0.42900	0.31100	0.28900

Set of atoms in the unit cell related by symmetry with the atom O4_3:

Atom	x	y	z
1	0.18900	0.92900	0.21100
(1/2,1/2,1/2) + set click here to show and hide
2	0.68900	0.42900	0.71100

Set of atoms in the unit cell related by symmetry with the atom O4_4:

Atom	x	y	z
1	0.81100	0.07100	0.21100
(1/2,1/2,1/2) + set click here to show and hide
2	0.31100	0.57100	0.71100

Set of atoms in the unit cell related by symmetry with the atom O4_5:

Atom	x	y	z
1	0.42900	0.18900	0.96100
(1/2,1/2,1/2) + set click here to show and hide
2	0.92900	0.68900	0.46100

Set of atoms in the unit cell related by symmetry with the atom O4_6:

Atom	x	y	z
1	0.57100	0.81100	0.96100
(1/2,1/2,1/2) + set click here to show and hide
2	0.07100	0.31100	0.46100

Set of atoms in the unit cell related by symmetry with the atom O4_7:

Atom	x	y	z
1	0.31100	0.92900	0.53900
(1/2,1/2,1/2) + set click here to show and hide
2	0.81100	0.42900	0.03900

Set of atoms in the unit cell related by symmetry with the atom O4_8:

Atom	x	y	z
1	0.68900	0.07100	0.53900
(1/2,1/2,1/2) + set click here to show and hide
2	0.18900	0.57100	0.03900

Set of atoms in the unit cell related by symmetry with the atom B1_1:

Atom	x	y	z
1	0.18300	0.14600	0.70200
(1/2,1/2,1/2) + set click here to show and hide
2	0.68300	0.64600	0.20200

Set of atoms in the unit cell related by symmetry with the atom B1_2:

Atom	x	y	z
1	0.81700	0.85400	0.70200
(1/2,1/2,1/2) + set click here to show and hide
2	0.31700	0.35400	0.20200

Set of atoms in the unit cell related by symmetry with the atom B1_3:

Atom	x	y	z
1	0.14600	0.81700	0.29800
(1/2,1/2,1/2) + set click here to show and hide
2	0.64600	0.31700	0.79800

Set of atoms in the unit cell related by symmetry with the atom B1_4:

Atom	x	y	z
1	0.85400	0.18300	0.29800
(1/2,1/2,1/2) + set click here to show and hide
2	0.35400	0.68300	0.79800

Set of atoms in the unit cell related by symmetry with the atom B1_5:

Atom	x	y	z
1	0.31700	0.14600	0.04800
(1/2,1/2,1/2) + set click here to show and hide
2	0.81700	0.64600	0.54800

Set of atoms in the unit cell related by symmetry with the atom B1_6:

Atom	x	y	z
1	0.68300	0.85400	0.04800
(1/2,1/2,1/2) + set click here to show and hide
2	0.18300	0.35400	0.54800

Set of atoms in the unit cell related by symmetry with the atom B1_7:

Atom	x	y	z
1	0.35400	0.81700	0.45200
(1/2,1/2,1/2) + set click here to show and hide
2	0.85400	0.31700	0.95200

Set of atoms in the unit cell related by symmetry with the atom B1_8:

Atom	x	y	z
1	0.64600	0.18300	0.45200
(1/2,1/2,1/2) + set click here to show and hide
2	0.14600	0.68300	0.95200

Set of atoms in the unit cell related by symmetry with the atom B2_1:

Atom	x	y	z
1	0.50300	0.25000	0.12500
(1/2,1/2,1/2) + set click here to show and hide
2	0.00300	0.75000	0.62500

Set of atoms in the unit cell related by symmetry with the atom B2_2:

Atom	x	y	z
1	0.49700	0.75000	0.12500
(1/2,1/2,1/2) + set click here to show and hide
2	0.99700	0.25000	0.62500

Set of atoms in the unit cell related by symmetry with the atom B2_3:

Atom	x	y	z
1	0.25000	0.49700	0.87500
(1/2,1/2,1/2) + set click here to show and hide
2	0.75000	0.99700	0.37500

Set of atoms in the unit cell related by symmetry with the atom B2_4:

Atom	x	y	z
1	0.75000	0.50300	0.87500
(1/2,1/2,1/2) + set click here to show and hide
2	0.25000	0.00300	0.37500

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.00000	0.00000	0.50000	2	m_x,m_y,m_z	0.601(4)	0.601(4)	0.15(2)	0.86
Cu1_2	Cu	0.50000	0.00000	0.25000	2	m_x,m_y,m_z	-0.601	-0.601	-0.15	0.86
Cu2_1	Cu	0.08300	0.25000	0.12500	2	m_x,m_y,m_z	-0.023(3)	-0.024(3)	0.2	0.20
Cu2_2	Cu	0.91700	0.75000	0.12500	2	m_x,m_y,m_z	-0.023	-0.024	-0.2	0.20
Cu2_3	Cu	0.25000	0.91700	0.87500	2	m_x,m_y,m_z	0.023	0.024	0.2	0.20
Cu2_4	Cu	0.75000	0.08300	0.87500	2	m_x,m_y,m_z	0.023	0.024	-0.2	0.20

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

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

CuB₂O₄ (#0.431)

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mGM5	2	2	general	primary	10
mGM1	1	1		primary	2
mGM2	1	1		secondary	1	no
mGM3	1	1		secondary	2	no
mGM4	1	1		secondary	3	no

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

CuB2O4 (#0.431)

CuB₂O₄ (#0.431)