MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x+1/2,-y,-z,+1	{ -1 \| 1/2 0 0 }
(1/2,1/2,0) + set click here to show and hide
3	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
4	-x,-y+1/2,-z,+1	{ -1 \| 0 1/2 0 }
(0,1/2,0)' + set click here to show and hide
5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
(1/2,0,0)' + set click here to show and hide
7	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
8	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Reference: M. Watanabe, N. Kurita, H. Tanaka, W. Ueno, K. Matsui, T. Goto, M. Hagihala, PHYSICAL REVIEW B (2022) 105 054414
DOI: 10.1103/PhysRevB.105.054414
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/n (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (1/2, 1/2, 0)

Transition Temperature: 13.6 K
Experiment Temperature: 3.5 K

Lattice parameters of the magnetic unit cell:
11.00900 11.00730 8.38460 90.00 90.51 90.00
Transformation from parent structure: (2a,2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_S-1 (#2.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-1/2a+1/2b,c,b;0,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1' (2.2.4)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.25000	0.00000	0.50000	1.	4	m_x,m_y,m_z	0.0	0.39(3)	0.0	0.39
Cu1_2	Cu	0.00000	0.25000	0.00000	1.	4	m_x,m_y,m_z	0.0	0.39(3)	0.0	0.39

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1_1	La	0.00549	0.01168	0.24861	0.5	8
La1_2	La	0.24451	0.26168	0.25139	0.5	8
Sr1_1	Sr	0.00549	0.01168	0.24861	0.5	8
Sr1_2	Sr	0.24451	0.26168	0.25139	0.5	8
Sb1_1	Sb	0.25000	0.00000	0.00000	1.	4
Sb1_2	Sb	0.00000	0.25000	0.50000	1.	4
O1_1	O	0.14145	0.14170	0.04046	1.	8
O1_2	O	0.10855	0.39170	0.45954	1.	8
O2_1	O	0.11015	0.39080	0.03937	1.	8
O2_2	O	0.13985	0.64080	0.46063	1.	8
O3_1	O	0.46380	0.24545	0.27164	1.	8
O3_2	O	0.78620	0.49545	0.22836	1.	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 Cu1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.50000	m_x,m_y,m_z	0.00000	0.39000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.50000	0.50000	m_x,m_y,m_z	0.00000	0.39000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.25000	0.50000	0.50000	-m_x,-m_y,-m_z	0.00000	-0.39000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.75000	0.00000	0.50000	-m_x,-m_y,-m_z	0.00000	-0.39000	0.00000

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	0.00000	0.25000	0.00000	m_x,m_y,m_z	0.00000	0.39000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.75000	0.00000	m_x,m_y,m_z	0.00000	0.39000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.75000	0.00000	-m_x,-m_y,-m_z	0.00000	-0.39000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.50000	0.25000	0.00000	-m_x,-m_y,-m_z	0.00000	-0.39000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom La1_1:

Atom	x	y	z
1	0.00549	0.01168	0.24861
2	0.49451	0.98832	0.75139
(1/2,1/2,0) + set click here to show and hide
3	0.50549	0.51168	0.24861
4	0.99451	0.48832	0.75139
(0,1/2,0)' + set click here to show and hide
5	0.00549	0.51168	0.24861
6	0.49451	0.48832	0.75139
(1/2,0,0)' + set click here to show and hide
7	0.50549	0.01168	0.24861
8	0.99451	0.98832	0.75139

Set of atoms in the unit cell related by symmetry with the atom La1_2:

Atom	x	y	z
1	0.24451	0.26168	0.25139
2	0.25549	0.73832	0.74861
(1/2,1/2,0) + set click here to show and hide
3	0.74451	0.76168	0.25139
4	0.75549	0.23832	0.74861
(0,1/2,0)' + set click here to show and hide
5	0.24451	0.76168	0.25139
6	0.25549	0.23832	0.74861
(1/2,0,0)' + set click here to show and hide
7	0.74451	0.26168	0.25139
8	0.75549	0.73832	0.74861

Set of atoms in the unit cell related by symmetry with the atom Sr1_1:

Atom	x	y	z
1	0.00549	0.01168	0.24861
2	0.49451	0.98832	0.75139
(1/2,1/2,0) + set click here to show and hide
3	0.50549	0.51168	0.24861
4	0.99451	0.48832	0.75139
(0,1/2,0)' + set click here to show and hide
5	0.00549	0.51168	0.24861
6	0.49451	0.48832	0.75139
(1/2,0,0)' + set click here to show and hide
7	0.50549	0.01168	0.24861
8	0.99451	0.98832	0.75139

Set of atoms in the unit cell related by symmetry with the atom Sr1_2:

Atom	x	y	z
1	0.24451	0.26168	0.25139
2	0.25549	0.73832	0.74861
(1/2,1/2,0) + set click here to show and hide
3	0.74451	0.76168	0.25139
4	0.75549	0.23832	0.74861
(0,1/2,0)' + set click here to show and hide
5	0.24451	0.76168	0.25139
6	0.25549	0.23832	0.74861
(1/2,0,0)' + set click here to show and hide
7	0.74451	0.26168	0.25139
8	0.75549	0.73832	0.74861

Set of atoms in the unit cell related by symmetry with the atom Sb1_1:

Atom	x	y	z
1	0.25000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.75000	0.50000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.25000	0.50000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.75000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the atom Sb1_2:

Atom	x	y	z
1	0.00000	0.25000	0.50000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.75000	0.50000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.75000	0.50000
(1/2,0,0)' + set click here to show and hide
4	0.50000	0.25000	0.50000

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

Atom	x	y	z
1	0.14145	0.14170	0.04046
2	0.35855	0.85830	0.95954
(1/2,1/2,0) + set click here to show and hide
3	0.64145	0.64170	0.04046
4	0.85855	0.35830	0.95954
(0,1/2,0)' + set click here to show and hide
5	0.14145	0.64170	0.04046
6	0.35855	0.35830	0.95954
(1/2,0,0)' + set click here to show and hide
7	0.64145	0.14170	0.04046
8	0.85855	0.85830	0.95954

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

Atom	x	y	z
1	0.10855	0.39170	0.45954
2	0.39145	0.60830	0.54046
(1/2,1/2,0) + set click here to show and hide
3	0.60855	0.89170	0.45954
4	0.89145	0.10830	0.54046
(0,1/2,0)' + set click here to show and hide
5	0.10855	0.89170	0.45954
6	0.39145	0.10830	0.54046
(1/2,0,0)' + set click here to show and hide
7	0.60855	0.39170	0.45954
8	0.89145	0.60830	0.54046

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

Atom	x	y	z
1	0.11015	0.39080	0.03937
2	0.38985	0.60920	0.96063
(1/2,1/2,0) + set click here to show and hide
3	0.61015	0.89080	0.03937
4	0.88985	0.10920	0.96063
(0,1/2,0)' + set click here to show and hide
5	0.11015	0.89080	0.03937
6	0.38985	0.10920	0.96063
(1/2,0,0)' + set click here to show and hide
7	0.61015	0.39080	0.03937
8	0.88985	0.60920	0.96063

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

Atom	x	y	z
1	0.13985	0.64080	0.46063
2	0.36015	0.35920	0.53937
(1/2,1/2,0) + set click here to show and hide
3	0.63985	0.14080	0.46063
4	0.86015	0.85920	0.53937
(0,1/2,0)' + set click here to show and hide
5	0.13985	0.14080	0.46063
6	0.36015	0.85920	0.53937
(1/2,0,0)' + set click here to show and hide
7	0.63985	0.64080	0.46063
8	0.86015	0.35920	0.53937

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

Atom	x	y	z
1	0.46380	0.24545	0.27164
2	0.03620	0.75455	0.72836
(1/2,1/2,0) + set click here to show and hide
3	0.96380	0.74545	0.27164
4	0.53620	0.25455	0.72836
(0,1/2,0)' + set click here to show and hide
5	0.46380	0.74545	0.27164
6	0.03620	0.25455	0.72836
(1/2,0,0)' + set click here to show and hide
7	0.96380	0.24545	0.27164
8	0.53620	0.75455	0.72836

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

Atom	x	y	z
1	0.78620	0.49545	0.22836
2	0.71380	0.50455	0.77164
(1/2,1/2,0) + set click here to show and hide
3	0.28620	0.99545	0.22836
4	0.21380	0.00455	0.77164
(0,1/2,0)' + set click here to show and hide
5	0.78620	0.99545	0.22836
6	0.71380	0.00455	0.77164
(1/2,0,0)' + set click here to show and hide
7	0.28620	0.49545	0.22836
8	0.21380	0.50455	0.77164

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.25000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	0.39(3)	0.0	0.39
Cu1_2	Cu	0.00000	0.25000	0.00000	4	m_x,m_y,m_z	0.0	0.39(3)	0.0	0.39

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mD1-D2-	2	2	general	primary	6

Comments:

NPD
Position structure from a determination at 20K
Non-standard parent setting P2_1/n
The propagation vector becomes (0 1/2 1/2) in the parent standard setting P2_1/c
An alternative model with the moments along a could equally fit the data.
Apparently non-collinear models with the moments not aligned with the crystallographic axes were not tested.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction
The two magnetic orderings with the spins along b discussed in the paper as different alternative models, which were not distinguishable by the data, are in fact twin-related equivalent arrangements. They are related by the two-fold rotation or the mirror plane broken by the magnetic arrangement. The two irreps discussed in the paper as alternative irreps for these two models are in fact complex conjugate one from the other. They constitute a single physically irreducible representation and they cannot give place to non-equivalent models.

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

SrLaCuSbO6 (#1.674)

SrLaCuSbO₆ (#1.674)