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+1/2,+1	{ 2₀₁₀ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y,z+1/2,+1	{ m₀₁₀ \| 1/2 0 1/2 }
5	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
6	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
7	x,y,-z,-1	{ m'₀₀₁ \| 0 }
8	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }
(0,1/2,1/2) + set click here to show and hide
9	x,y+1/2,z+1/2,+1	{ 1 \| 0 1/2 1/2 }
10	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
11	-x,-y+1/2,-z+1/2,+1	{ -1 \| 0 1/2 1/2 }
12	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
13	-x,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 0 1/2 1/2 }
14	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
15	x,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 0 1/2 1/2 }
16	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }

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

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	1.	4	m_x,m_y,0	1.	-0.2	0.0	1.02

Label	Atom type	x	y	z	Occupancy	Multiplicity
Gd1	Gd	0.00000	0.00000	0.34926	1.	8
O1	O	0.27248	0.22682	0.00000	0.992	8
O2	O	0.25000	0.25523	0.25000	0.999	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	1.00000	-0.20000	0.00000
2	0.50000	0.00000	0.50000	-m_x,m_y,0	-1.00000	-0.20000	0.00000
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.50000	0.50000	m_x,m_y,0	1.00000	-0.20000	0.00000
4	0.50000	0.50000	0.00000	-m_x,m_y,0	-1.00000	-0.20000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.34926
2	0.50000	0.00000	0.15074
3	0.00000	0.00000	0.65074
4	0.50000	0.00000	0.84926
(0,1/2,1/2) + set click here to show and hide
5	0.00000	0.50000	0.84926
6	0.50000	0.50000	0.65074
7	0.00000	0.50000	0.15074
8	0.50000	0.50000	0.34926

Atom	x	y	z
1	0.27248	0.22682	0.00000
2	0.22752	0.22682	0.50000
3	0.72752	0.77318	0.00000
4	0.77248	0.77318	0.50000
(0,1/2,1/2) + set click here to show and hide
5	0.27248	0.72682	0.50000
6	0.22752	0.72682	0.00000
7	0.72752	0.27318	0.50000
8	0.77248	0.27318	0.00000

Atom	x	y	z
1	0.25000	0.25523	0.25000
2	0.75000	0.74477	0.75000
3	0.75000	0.74477	0.25000
4	0.25000	0.25523	0.75000
(0,1/2,1/2) + set click here to show and hide
5	0.25000	0.75523	0.75000
6	0.75000	0.24477	0.25000
7	0.75000	0.24477	0.75000
8	0.25000	0.75523	0.25000

Reference: P.J. Brown and T. Chatterji, Physical Review B (2011) 84.
DOI: 10.1103/physrevb.84.054426
Atomic positions from: ICSD #75425

Parent space group (paramagnetic phase): Aeam (#64) (non-standard)
Transformation to a standard setting: (c,b,-a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 285 K

Lattice parameters of the magnetic unit cell:
5.50000 5.50000 11.87100 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'ca' (#64.476) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,b,-a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	m_x,m_y,0	1.	-0.2	0.0	1.02

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	1.00000	-0.20000	0.00000
2	0.50000	0.00000	0.50000	-m_x,m_y,0	-1.00000	-0.20000	0.00000
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.50000	0.50000	m_x,m_y,0	1.00000	-0.20000	0.00000
4	0.50000	0.50000	0.00000	-m_x,m_y,0	-1.00000	-0.20000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	2

Comments:

NSD
Phase stable down to 18K
Magnitude of Cu moment arbitrary. Magnitude of WF canting arbitrary.
Parent structure has space group Aeam (standard Cmce), instead of the I4/mmm structure assumed in other studies (see entry 1.104).
The orthorhombic structural Aeam distortion with respect to the tetragonal structure explains the presence of weak ferromagnetism.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep.
If the I4/mmm structure would be taken as parent, the main spin arrangement along x corresponds to a k=(1/2,1/2,0) irrep, while the WF component belongs to a distinct k=0 irrep, and its presence would be due to a trilinear coupling between these two and the independent k=(1/2,1/2,0) structural orthorhombic distortion. This trilinear coupling correlates the switching properties of these three distortion components.
90 degrees domains related by the parent tetragonal symmetry are observed.

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

Gd2CuO4 (#0.82)

Gd₂CuO₄ (#0.82)