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	0.58620	0.02440	0.75000	4
O2	O	0.70480	0.29500	0.04600	8

Atom	x	y	z	Symmetry constraints on M
1	0.48870	0.45130	0.75000	0,0,m_z
2	0.51130	0.54870	0.25000	0,0,m_z
3	0.01130	0.95130	0.75000	0,0,m_z
4	0.98870	0.04870	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	3.84000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.84000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.84000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-3.84000

Atom	x	y	z
1	0.58620	0.02440	0.75000
2	0.41380	0.97560	0.25000
3	0.91380	0.52440	0.75000
4	0.08620	0.47560	0.25000

Atom	x	y	z
1	0.70480	0.29500	0.04600
2	0.29520	0.70500	0.54600
3	0.29520	0.70500	0.95400
4	0.70480	0.29500	0.45400
5	0.79520	0.79500	0.45400
6	0.20480	0.20500	0.95400
7	0.20480	0.20500	0.54600
8	0.79520	0.79500	0.04600

Reference: W. Slawiński, R. Przenioslo, I. Sosnowska and E. Suard, Journal of Physics: Condensed Matter (2005) 17 4605-4614.
DOI: 10.1088/0953-8984/17/29/002
Atomic positions from: ICSD #153441

Parent space group (paramagnetic phase): Pnma (#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: 760 K
Experiment Temperature: 290 K

Lattice parameters of the magnetic unit cell:
5.45100 5.58810 7.76170 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\|
Nd1	Nd	0.48870	0.45130	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	3.84(5)	0.0	0.0	3.84

Atom	x	y	z	Symmetry constraints on M
1	0.48870	0.45130	0.75000	0,0,m_z
2	0.51130	0.54870	0.25000	0,0,m_z
3	0.01130	0.95130	0.75000	0,0,m_z
4	0.98870	0.04870	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	3.84000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-3.84000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.84000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-3.84000

[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
The original reference includes for the Fe moment a small component 0.46(48) along z, while keeping the collinearity, but as the standard deviation of this compoonent is larger than its value, and it means an additional break of the system symmetry, it has not been included in the model here.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep primary
Irrep label used here corresponds to standard setting Pnma of the parent space group.

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

NdFeO3 (#0.336)

NdFeO₃ (#0.336)