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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
4	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
7	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
8	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 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	2₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,-y,z,+1	m₀₁₀
7	x,y,-z,+1	m₀₀₁
8	-x,y,z,+1	m₁₀₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.58110	0.01870	0.75000	4
O2	O	0.71160	0.28940	0.04300	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.49170	0.46140	0.75000	0,0,m_z	-0.11000
2	0.00830	0.96140	0.75000	0,0,-m_z	0.11000
3	0.50830	0.53860	0.25000	0,0,m_z	-0.11000
4	0.99170	0.03860	0.25000	0,0,-m_z	0.11000

Atom	x	y	z
1	0.58110	0.01870	0.75000
2	0.91890	0.51870	0.75000
3	0.41890	0.98130	0.25000
4	0.08110	0.48130	0.25000

Atom	x	y	z
1	0.71160	0.28940	0.04300
2	0.78840	0.78940	0.45700
3	0.28840	0.71060	0.54300
4	0.21160	0.21060	0.95700
5	0.28840	0.71060	0.95700
6	0.21160	0.21060	0.54300
7	0.71160	0.28940	0.45700
8	0.78840	0.78940	0.04300

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: 220 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.51240 5.55990 7.79820 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (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: mmm.1 (8.1.24)
    [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	0.49170	0.46140	0.75000	4	0,0,m_z	0.0	0.0	-0.11	0.11
Fe1	Fe	0.50000	0.00000	0.00000	1	m_x,m_y,m_z	0.0	4.17(2).	0.0	4.17

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.49170	0.46140	0.75000	0,0,m_z	-0.11000
2	0.00830	0.96140	0.75000	0,0,-m_z	0.11000
3	0.50830	0.53860	0.25000	0,0,m_z	-0.11000
4	0.99170	0.03860	0.25000	0,0,-m_z	0.11000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	4

Comments:

NPD
Non-standard setting Pbnm of parent
Above 228K (up to 720K) a spin reorientation transition takes place (see #0.757)
The structure model includes small deviations of the O sites from stoichiometric occupancies (with the O2 occupancy larger than 1), which are not included here.
Some Ce magnetic ordering is argued to be present below 35K
The relative sign of the Fe and Ce spins is not specified in the paper. Here the relative sign corresponding to the figure of the structure of the paper has been assumed.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

CeFeO3 (#0.759)

CeFeO₃ (#0.759)