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	0.61000	0.04200	0.75000	4
O2	O	0.69200	0.30600	0.05300	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	4.80000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-4.80000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	4.80000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-4.80000

Atom	x	y	z	Symmetry constraints on M
1	0.48150	0.43400	0.75000	0,0,m_z
2	0.51850	0.56600	0.25000	0,0,m_z
3	0.01850	0.93400	0.75000	0,0,m_z
4	0.98150	0.06600	0.25000	0,0,m_z

Atom	x	y	z
1	0.61000	0.04200	0.75000
2	0.39000	0.95800	0.25000
3	0.89000	0.54200	0.75000
4	0.11000	0.45800	0.25000

Atom	x	y	z
1	0.69200	0.30600	0.05300
2	0.30800	0.69400	0.55300
3	0.30800	0.69400	0.94700
4	0.69200	0.30600	0.44700
5	0.80800	0.80600	0.44700
6	0.19200	0.19400	0.94700
7	0.19200	0.19400	0.55300
8	0.80800	0.80600	0.05300

Reference: E. Bertaut, J. Chappert, J. Mareschal, J. Rebouillat and J. Sivardiere, Solid State Communications (1967) 5 293-298.
DOI: 10.1016/0038-1098(67)90276-1
Atomic positions from: ICSD #22311

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: 681 K
Experiment Temperature: 97 K

Lattice parameters of the magnetic unit cell:
5.32600 5.60200 7.63500 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\|
Fe1	Fe	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	4.80(2)	0.0	0.0	4.80
Tb1	Tb	0.48150	0.43400	0.75000	4	0,0,m_z	0.0	0.0	0.0	0.00

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	4.80000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-4.80000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	4.80000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-4.80000

Atom	x	y	z	Symmetry constraints on M
1	0.48150	0.43400	0.75000	0,0,m_z
2	0.51850	0.56600	0.25000	0,0,m_z
3	0.01850	0.93400	0.75000	0,0,m_z
4	0.98150	0.06600	0.25000	0,0,m_z

[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	4

Comments:

NPD
Position structure from a determination at higher temperature.
Non-standard setting Pbnm of the parent space group
Below 8.4K the Tb ordering takes place yielding another phase with different MSG (see #0.352). Below 3.1K a third phase is reported (see #0.353)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep as primary
Irrep label 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

TbFeO3 (#0.351)

TbFeO₃ (#0.351)