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,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
8	-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	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	x,-y,-z,-1	2'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.57890	0.01740	0.75000	4
O2	O	0.71170	0.28930	0.04190	8

Atom	x	y	z	Symmetry constraints on M
1	0.49120	0.46260	0.75000	0,0,m_z
2	0.50880	0.53740	0.25000	0,0,m_z
3	0.00880	0.96260	0.75000	0,0,m_z
4	0.99120	0.03740	0.25000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	3.85000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.85000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.85000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-3.85000

Atom	x	y	z
1	0.57890	0.01740	0.75000
2	0.42110	0.98260	0.25000
3	0.92110	0.51740	0.75000
4	0.07890	0.48260	0.25000

Atom	x	y	z
1	0.71170	0.28930	0.04190
2	0.28830	0.71070	0.54190
3	0.28830	0.71070	0.95810
4	0.71170	0.28930	0.45810
5	0.78830	0.78930	0.45810
6	0.21170	0.21070	0.95810
7	0.21170	0.21070	0.54190
8	0.78830	0.78930	0.04190

Reference: C. Ritter, M. Ceretti, W. Paulus, J. Phys.: Condens. Matter (2021) 33 215802
DOI: 10.1088/1361-648X/abe64a
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pbnm (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 720 K
Experiment Temperature: 295 K

Lattice parameters of the magnetic unit cell:
5.51810 5.56400 7.81460 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,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\|
Ce1	Ce	0.49120	0.46260	0.75000	4	0,0,m_z	0.0	0.0	0.0	0.00
Fe1	Fe	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	3.85(2)	0.0	0.0	3.85

Atom	x	y	z	Symmetry constraints on M
1	0.49120	0.46260	0.75000	0,0,m_z
2	0.50880	0.53740	0.25000	0,0,m_z
3	0.00880	0.96260	0.75000	0,0,m_z
4	0.99120	0.03740	0.25000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	3.85000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.85000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.85000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-3.85000

[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	4

Comments:

NPD
Non-standard setting Pbnm of parent
Below 228K a spin reorientation transition takes place (see #0.758)
The structure model includes small deviations of the O sites from stoichiometric occupancies (with the O2 occupancy larger than 1), which have not been included here.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
Irrep label used here is for the standard setting of the parent space group Pnma

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

CeFeO3 (#0.757)

CeFeO₃ (#0.757)