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
1	0	0	a_p
0	1	0	b_p
0	0	2	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	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	x-y,-y,-z,+1	{ 2₁₀₀ \| 0 }
5	y,x,-z,+1	{ 2₁₁₀ \| 0 }
6	-x,-x+y,-z,+1	{ 2₀₁₀ \| 0 }
7	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
8	y,-x+y,-z+1/2,+1	{ -3⁺₀₀₁ \| 0 0 1/2 }
9	x-y,x,-z+1/2,+1	{ -3^-₀₀₁ \| 0 0 1/2 }
10	-x+y,y,z+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }
11	-y,-x,z+1/2,+1	{ m₁₁₀ \| 0 0 1/2 }
12	x,x-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
(0,0,1/2)' + set click here to show and hide
13	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
14	-y,x-y,z+1/2,-1	{ 3'⁺₀₀₁ \| 0 0 1/2 }
15	-x+y,-x,z+1/2,-1	{ 3'^-₀₀₁ \| 0 0 1/2 }
16	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
17	y,x,-z+1/2,-1	{ 2'₁₁₀ \| 0 0 1/2 }
18	-x,-x+y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
19	-x,-y,-z,-1	{ -1' \| 0 }
20	y,-x+y,-z,-1	{ -3'⁺₀₀₁ \| 0 }
21	x-y,x,-z,-1	{ -3'^-₀₀₁ \| 0 }
22	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
23	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
24	x,x-y,z,-1	{ m'₀₁₀ \| 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
1	0	0	a
0	1	0	b
0	0	1	c

origin shift
0	a
0	b
1/4	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	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	x-y,-y,-z,+1	2₁₀₀
5	y,x,-z,+1	2₁₁₀
6	-x,-x+y,-z,+1	2₀₁₀
7	-x,-y,-z,+1	-1
8	y,-x+y,-z,+1	-3⁺₀₀₁
9	x-y,x,-z,+1	-3^-₀₀₁
10	-x+y,y,z,+1	m₁₀₀
11	-y,-x,z,+1	m₁₁₀
12	x,x-y,z,+1	m₀₁₀
1' + set click here to show and hide
13	x,y,z,-1	1'
14	-y,x-y,z,-1	3'⁺₀₀₁
15	-x+y,-x,z,-1	3'^-₀₀₁
16	x-y,-y,-z,-1	2'₁₀₀
17	y,x,-z,-1	2'₁₁₀
18	-x,-x+y,-z,-1	2'₀₁₀
19	-x,-y,-z,-1	-1'
20	y,-x+y,-z,-1	-3'⁺₀₀₁
21	x-y,x,-z,-1	-3'^-₀₀₁
22	-x+y,y,z,-1	m'₁₀₀
23	-y,-x,z,-1	m'₁₁₀
24	x,x-y,z,-1	m'₀₁₀

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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\|
Mn1	Mn	0.00000	0.00000	0.25000	0.721	2	0,0,m_z	0.0	0.0	4.01(9)	4.01

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Bi1	Bi	0.00000	0.00000	0.25000	0.279	2
Bi2	Bi	0.33333	0.66667	0.04284	0.994	4
Mn2	Mn	0.33333	0.66667	0.04284	0.006	4
Bi3	Bi	0.33333	0.66667	0.17084	0.995	4
Mn3	Mn	0.33333	0.66667	0.17084	0.005	4
Te1	Te	0.00000	0.00000	0.00000	1.	2
Te2	Te	0.66667	0.33333	0.07929	1.	4
Te3	Te	0.00000	0.00000	0.13490	1.	4
Te4	Te	0.33333	0.66667	0.28418	1.	4

[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	0.00000	0.00000	0.25000	0,0,m_z	0.00000	0.00000	4.01000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.75000	0,0,-m_z	0.00000	0.00000	-4.01000

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	0.25000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Bi2:

Atom	x	y	z
1	0.33333	0.66667	0.04284
2	0.66666	0.33333	0.95716
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.54284
4	0.66666	0.33333	0.45716

Set of atoms in the unit cell related by symmetry with the atom Mn2:

Atom	x	y	z
1	0.33333	0.66667	0.04284
2	0.66666	0.33333	0.95716
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.54284
4	0.66666	0.33333	0.45716

Set of atoms in the unit cell related by symmetry with the atom Bi3:

Atom	x	y	z
1	0.33333	0.66667	0.17084
2	0.66666	0.33333	0.82916
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.67084
4	0.66666	0.33333	0.32916

Set of atoms in the unit cell related by symmetry with the atom Mn3:

Atom	x	y	z
1	0.33333	0.66667	0.17084
2	0.66666	0.33333	0.82916
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.67084
4	0.66666	0.33333	0.32916

Set of atoms in the unit cell related by symmetry with the atom Te1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
2	0.00000	0.00000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Te2:

Atom	x	y	z
1	0.66667	0.33333	0.07929
2	0.33334	0.66667	0.92071
(0,0,1/2)' + set click here to show and hide
3	0.66667	0.33333	0.57929
4	0.33334	0.66667	0.42071

Set of atoms in the unit cell related by symmetry with the atom Te3:

Atom	x	y	z
1	0.00000	0.00000	0.13490
2	0.00000	0.00000	0.86510
(0,0,1/2)' + set click here to show and hide
3	0.00000	0.00000	0.63490
4	0.00000	0.00000	0.36510

Set of atoms in the unit cell related by symmetry with the atom Te4:

Atom	x	y	z
1	0.33333	0.66667	0.28418
2	0.66666	0.33333	0.71582
(0,0,1/2)' + set click here to show and hide
3	0.33333	0.66667	0.78418
4	0.66666	0.33333	0.21582

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.25000	0.721	2	0,0,m_z	0.0	0.0	4.01(9)	4.01

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

label	dim. small irrep	dim. full irrep	action	number of modes
mA1-	1	1	primary	1

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

MnBi₄Te₇ (#1.310)

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

MnBi4Te7 (#1.310)

MnBi₄Te₇ (#1.310)