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	0.1072(6)	0.4599(6)	0.25000	4
O2	O	0.6921(4)	0.3059(4)	0.0567(3)	8

Atom	x	y	z	Symmetry constraints on M
1	0.98140	0.06750	0.25000	0,0,m_z
2	0.51860	0.56750	0.25000	0,0,-m_z
3	0.01860	0.93250	0.75000	0,0,m_z
4	0.48140	0.43250	0.75000	0,0,-m_z

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	4.00000
2	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	4.00000
3	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-4.00000
4	0.50000	0.00000	0.00000	m_x,-m_y,-m_z	-4.00000

Atom	x	y	z
1	0.10720	0.45990	0.25000
2	0.39280	0.95990	0.25000
3	0.89280	0.54010	0.75000
4	0.60720	0.04010	0.75000

Atom	x	y	z
1	0.69210	0.30590	0.05670
2	0.80790	0.80590	0.44330
3	0.30790	0.69410	0.55670
4	0.19210	0.19410	0.94330
5	0.30790	0.69410	0.94330
6	0.19210	0.19410	0.55670
7	0.69210	0.30590	0.44330
8	0.80790	0.80590	0.05670

Reference: C. Ritter, R. Vilarinho, J. A. Moreira, M. Mihalik, M. Mihalik, S. Savvin, J. Phys.: Condens. Matter (2022) 34 265801
DOI: 10.1088/1361-648X/ac6787
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: 73 K
Experiment Temperature: 50 K

Lattice parameters of the magnetic unit cell:
5.29697(6) 5.59017(5) 7.60538(8) 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\|
Dy1	Dy	0.9814(2)	0.0675(2)	0.25000	4	0,0,m_z	0.0	0.0	0.0	0.00
Fe1	Fe	0.00000	0.50000	0.00000	4	m_x,m_y,m_z	0.0	4.0(1)	0.0	4.00

Atom	x	y	z	Symmetry constraints on M
1	0.98140	0.06750	0.25000	0,0,m_z
2	0.51860	0.56750	0.25000	0,0,-m_z
3	0.01860	0.93250	0.75000	0,0,m_z
4	0.48140	0.43250	0.75000	0,0,-m_z

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	4.00000
2	0.50000	0.00000	0.50000	-m_x,m_y,-m_z	4.00000
3	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-4.00000
4	0.50000	0.00000	0.00000	m_x,-m_y,-m_z	-4.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	3

Comments:

NPD
Non-standard parent setting Pbnm
MSG Pbnm in the non-standard setting used
Above 73K a spin reorientation transition takes place and the MSG becomes Pn'ma' (Pb'n'm in the setting used), up to about 650K, where the system becomes paramagnetic.
Below 4K, the Dy moments also order in an incommensurate arrangement with k along z.

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

DyFeO3 (#0.840)

DyFeO₃ (#0.840)