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	0.1072(6)	0.4593(6)	0.25000	4
O2	O	0.6921(4)	0.3048(4)	0.0564(3)	8

Atom	x	y	z	Symmetry constraints on M
1	0.98270	0.06690	0.25000	0,0,m_z
2	0.01730	0.93310	0.75000	0,0,m_z
3	0.51730	0.56690	0.25000	0,0,m_z
4	0.48270	0.43310	0.75000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	3.90000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-3.90000
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	3.90000
4	0.50000	0.00000	0.00000	-m_x,m_y,m_z	-3.90000

Atom	x	y	z
1	0.10720	0.45930	0.25000
2	0.89280	0.54070	0.75000
3	0.39280	0.95930	0.25000
4	0.60720	0.04070	0.75000

Atom	x	y	z
1	0.69210	0.30480	0.05640
2	0.30790	0.69520	0.55640
3	0.30790	0.69520	0.94360
4	0.69210	0.30480	0.44360
5	0.80790	0.80480	0.44360
6	0.19210	0.19520	0.94360
7	0.19210	0.19520	0.55640
8	0.80790	0.80480	0.05640

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: 650 K
Experiment Temperature: 220 K

Lattice parameters of the magnetic unit cell:
5.29942(6) 5.59304(6) 7.61379(8) 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\|
Dy1	Dy	0.9827(2)	0.0669(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	3.9(1)	0.0	0.0	3.90

Atom	x	y	z	Symmetry constraints on M
1	0.98270	0.06690	0.25000	0,0,m_z
2	0.01730	0.93310	0.75000	0,0,m_z
3	0.51730	0.56690	0.25000	0,0,m_z
4	0.48270	0.43310	0.75000	0,0,m_z

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	3.90000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-3.90000
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	3.90000
4	0.50000	0.00000	0.00000	-m_x,m_y,m_z	-3.90000

[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
Non-standard parent setting Pbnm
FM along z (in the Pbnm setting)
MSG Pb'n'm in the non-standard setting used
Below 73K a spin reorientation transition takes place and the MSG becomes Pnma (Pbnm in the setting used)
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 (#0.837)

DyFeO₃ (#0.837)