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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Lu1	Lu	0.47880	0.42920	0.75000	4
O1	O	0.61980	0.04560	0.75000	4
O2	O	0.68840	0.30700	0.06034	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.20000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-1.20000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.20000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-1.20000

Atom	x	y	z
1	0.47880	0.42920	0.75000
2	0.97880	0.07080	0.25000
3	0.52120	0.57080	0.25000
4	0.02120	0.92920	0.75000

Atom	x	y	z
1	0.61980	0.04560	0.75000
2	0.11980	0.45440	0.25000
3	0.38020	0.95440	0.25000
4	0.88020	0.54560	0.75000

Atom	x	y	z
1	0.68840	0.30700	0.06034
2	0.18840	0.19300	0.93966
3	0.31160	0.69300	0.93966
4	0.81160	0.80700	0.06034
5	0.81160	0.80700	0.43966
6	0.31160	0.69300	0.56034
7	0.18840	0.19300	0.56034
8	0.68840	0.30700	0.43966

Reference: M. Skoulatos, S. Toth, B. Roessli, M. Enderle, K. Habicht, D. Sheptyakov, A. Cervellino, P. G. Freeman, M. Reehuis, A. Stunault, G. J. McIntyre, L. D. Tung, C. Marjerrison, E. Pomjakushina, P. J. Brown, D. I. Khomskii, Ch. Ruegg, A. Kreyssig, A. I. Goldman, J. P. Goff, PHYSICAL REVIEW B (2015) 91 161104(R)
DOI: 10.1103/PhysRevB.91.161104
Atomic positions from: ICSD #185841

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: 82 K
Experiment Temperature: 50 K

Lattice parameters of the magnetic unit cell:
5.21560 5.56110 7.53470 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (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\|
V1	V	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	1.20(2)	1.20

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.20000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-1.20000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.20000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-1.20000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	3

Comments:

Spherical neutron polarimetry
Positional structure is not given. One determined at room temperature by another work is used here.
So-called phase III. Between 105K and 82K another magnetic phase (phase II)is reported

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
Irrep label refers to the standard setting Pnma of the parent space group

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https://www.cryst.ehu.es

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

LuVO3 (#0.984)

LuVO₃ (#0.984)