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	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	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	-x,-y,-z,+1	{ -1 \| 0 }
5	y,-x+y,-z,+1	{ -3⁺₀₀₁ \| 0 }
6	x-y,x,-z,+1	{ -3^-₀₀₁ \| 0 }
7	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
8	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
9	-x,-x+y,-z,-1	{ 2'₀₁₀ \| 0 }
10	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
11	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
12	x,x-y,z,-1	{ m'₀₁₀ \| 0 }
(1/3,2/3,2/3) + set click here to show and hide
13	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
14	-y+1/3,x-y+2/3,z+2/3,+1	{ 3⁺₀₀₁ \| 1/3 2/3 2/3 }
15	-x+y+1/3,-x+2/3,z+2/3,+1	{ 3^-₀₀₁ \| 1/3 2/3 2/3 }
16	-x+1/3,-y+2/3,-z+2/3,+1	{ -1 \| 1/3 2/3 2/3 }
17	y+1/3,-x+y+2/3,-z+2/3,+1	{ -3⁺₀₀₁ \| 1/3 2/3 2/3 }
18	x-y+1/3,x+2/3,-z+2/3,+1	{ -3^-₀₀₁ \| 1/3 2/3 2/3 }
19	x-y+1/3,-y+2/3,-z+2/3,-1	{ 2'₁₀₀ \| 1/3 2/3 2/3 }
20	y+1/3,x+2/3,-z+2/3,-1	{ 2'₁₁₀ \| 1/3 2/3 2/3 }
21	-x+1/3,-x+y+2/3,-z+2/3,-1	{ 2'₀₁₀ \| 1/3 2/3 2/3 }
22	-x+y+1/3,y+2/3,z+2/3,-1	{ m'₁₀₀ \| 1/3 2/3 2/3 }
23	-y+1/3,-x+2/3,z+2/3,-1	{ m'₁₁₀ \| 1/3 2/3 2/3 }
24	x+1/3,x-y+2/3,z+2/3,-1	{ m'₀₁₀ \| 1/3 2/3 2/3 }
(2/3,1/3,1/3) + set click here to show and hide
25	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
26	-y+2/3,x-y+1/3,z+1/3,+1	{ 3⁺₀₀₁ \| 2/3 1/3 1/3 }
27	-x+y+2/3,-x+1/3,z+1/3,+1	{ 3^-₀₀₁ \| 2/3 1/3 1/3 }
28	-x+2/3,-y+1/3,-z+1/3,+1	{ -1 \| 2/3 1/3 1/3 }
29	y+2/3,-x+y+1/3,-z+1/3,+1	{ -3⁺₀₀₁ \| 2/3 1/3 1/3 }
30	x-y+2/3,x+1/3,-z+1/3,+1	{ -3^-₀₀₁ \| 2/3 1/3 1/3 }
31	x-y+2/3,-y+1/3,-z+1/3,-1	{ 2'₁₀₀ \| 2/3 1/3 1/3 }
32	y+2/3,x+1/3,-z+1/3,-1	{ 2'₁₁₀ \| 2/3 1/3 1/3 }
33	-x+2/3,-x+y+1/3,-z+1/3,-1	{ 2'₀₁₀ \| 2/3 1/3 1/3 }
34	-x+y+2/3,y+1/3,z+1/3,-1	{ m'₁₀₀ \| 2/3 1/3 1/3 }
35	-y+2/3,-x+1/3,z+1/3,-1	{ m'₁₁₀ \| 2/3 1/3 1/3 }
36	x+2/3,x-y+1/3,z+1/3,-1	{ m'₀₁₀ \| 2/3 1/3 1/3 }

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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
0	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,-z,+1	-1
5	y,-x+y,-z,+1	-3⁺₀₀₁
6	x-y,x,-z,+1	-3^-₀₀₁
7	x-y,-y,-z,-1	2'₁₀₀
8	y,x,-z,-1	2'₁₁₀
9	-x,-x+y,-z,-1	2'₀₁₀
10	-x+y,y,z,-1	m'₁₀₀
11	-y,-x,z,-1	m'₁₁₀
12	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	0.00000	0.64	3	0,0,m_z	0.0	0.0	4.7(2)	4.70

Non-magnetic atoms:

Label	Atom type	z	Occupancy	Multiplicity
Bi1	Bi	0.00000	0.36	3
Bi2	Bi	0.18210	1.	6
Bi3	Bi	0.22827	1.	6
Bi4	Bi	0.36200	1.	6
Bi5	Bi	0.40760	1.	6
Te1	Te	0.04120	1.	6
Te2	Te	0.09010	1.	6
Te3	Te	0.13780	1.	6
Te4	Te	0.27190	1.	6
Te5	Te	0.32120	1.	6
Te6	Te	0.45170	1.	6
Te7	Te	0.50000	1.	3

[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	0.00000	0,0,m_z	0.00000	0.00000	4.70000
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.66667	0,0,m_z	0.00000	0.00000	4.70000
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.33333	0,0,m_z	0.00000	0.00000	4.70000

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
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.66667
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.33333

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

Atom	x	y	z
1	0.00000	0.00000	0.18210
2	0.00000	0.00000	0.81790
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.84877
4	0.33333	0.66667	0.48457
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.51543
6	0.66667	0.33333	0.15123

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

Atom	x	y	z
1	0.00000	0.00000	0.22827
2	0.00000	0.00000	0.77173
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.89494
4	0.33333	0.66667	0.43840
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.56160
6	0.66667	0.33333	0.10506

Set of atoms in the unit cell related by symmetry with the atom Bi4:

Atom	x	y	z
1	0.00000	0.00000	0.36200
2	0.00000	0.00000	0.63800
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.02867
4	0.33333	0.66667	0.30467
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.69533
6	0.66667	0.33333	0.97133

Set of atoms in the unit cell related by symmetry with the atom Bi5:

Atom	x	y	z
1	0.00000	0.00000	0.40760
2	0.00000	0.00000	0.59240
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.07427
4	0.33333	0.66667	0.25907
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.74093
6	0.66667	0.33333	0.92573

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

Atom	x	y	z
1	0.00000	0.00000	0.04120
2	0.00000	0.00000	0.95880
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.70787
4	0.33333	0.66667	0.62547
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.37453
6	0.66667	0.33333	0.29213

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

Atom	x	y	z
1	0.00000	0.00000	0.09010
2	0.00000	0.00000	0.90990
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.75677
4	0.33333	0.66667	0.57657
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.42343
6	0.66667	0.33333	0.24323

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

Atom	x	y	z
1	0.00000	0.00000	0.13780
2	0.00000	0.00000	0.86220
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.80447
4	0.33333	0.66667	0.52887
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.47113
6	0.66667	0.33333	0.19553

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

Atom	x	y	z
1	0.00000	0.00000	0.27190
2	0.00000	0.00000	0.72810
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.93857
4	0.33333	0.66667	0.39477
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.60523
6	0.66667	0.33333	0.06143

Set of atoms in the unit cell related by symmetry with the atom Te5:

Atom	x	y	z
1	0.00000	0.00000	0.32120
2	0.00000	0.00000	0.67880
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.98787
4	0.33333	0.66667	0.34547
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.65453
6	0.66667	0.33333	0.01213

Set of atoms in the unit cell related by symmetry with the atom Te6:

Atom	x	y	z
1	0.00000	0.00000	0.45170
2	0.00000	0.00000	0.54830
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.11837
4	0.33333	0.66667	0.21497
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.78503
6	0.66667	0.33333	0.88163

Set of atoms in the unit cell related by symmetry with the atom Te7:

Atom	x	y	z
1	0.00000	0.00000	0.50000
(1/3,2/3,2/3) + set click here to show and hide
2	0.33333	0.66667	0.16667
(2/3,1/3,1/3) + set click here to show and hide
3	0.66667	0.33333	0.83333

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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	0.00000	0.64	3	0,0,m_z	0.0	0.0	4.7(2)	4.70

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

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	1

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

MnBi₈Te₁₃ (#0.597)

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

MnBi8Te13 (#0.597)

MnBi₈Te₁₃ (#0.597)