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,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

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	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Gd_1	Gd	0.05879	0.25000	-0.01500	4
O1_1	O	0.4740(4)	0.25000	0.0947(5)	4
O2_1	O	0.2977(3)	0.0498(2)	0.6990(4)	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.35900
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.35900
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	2.35900
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	-2.35900

Atom	x	y	z
1	0.05879	0.25000	0.98500
2	0.94121	0.75000	0.01500
3	0.55879	0.25000	0.51500
4	0.44121	0.75000	0.48500

Atom	x	y	z
1	0.47400	0.25000	0.09470
2	0.52600	0.75000	0.90530
3	0.97400	0.25000	0.40530
4	0.02600	0.75000	0.59470

Atom	x	y	z
1	0.29770	0.04980	0.69900
2	0.70230	0.54980	0.30100
3	0.70230	0.95020	0.30100
4	0.29770	0.45020	0.69900
5	0.79770	0.45020	0.80100
6	0.20230	0.95020	0.19900
7	0.20230	0.54980	0.19900
8	0.79770	0.04980	0.80100

Reference: Pascal Manuel, Dmitry Khalyavin, Fabio Orlandi, Laurent Chapon, Wang Xueyun, Sang Wook Cheong, Acta Cryst. B (2025) 81 ? - ?
DOI: 10.1107/S2052520625001921
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 170 K
Experiment Temperature: 20 K

Lattice parameters of the magnetic unit cell:
5.52013(9) 7.59296(13) 5.30454(9) 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;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\|
Cr_1	Cr	0.00000	0.00000	0.50000	4	M_x,M_y,M_z	0.0	0.0	2.359(18)	2.36

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.35900
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.35900
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	2.35900
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	-2.35900

[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	3

Comments:

NPD
Positional structure from refinement at 20 K.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
Components along the a and b axis are not observed within the resolution of the experiment

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

GdCrO3 (#0.1104)

GdCrO₃ (#0.1104)