MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
4	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	x,-y,-z,-1	2'₁₀₀
4	-x,y,-z,-1	2'₀₁₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.61000	0.04200	0.75000	4
O2_1	O	0.69200	0.30600	0.05300	4
O2_2	O	0.30800	0.69400	0.94700	4

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.98150	0.06600	0.25000	m_x,m_y,m_z	6.61000	5.60000
2	0.01850	0.93400	0.75000	-m_x,-m_y,m_z	-6.61000	-5.60000
3	0.48150	0.43400	0.75000	-m_x,m_y,m_z	-6.61000	5.60000
4	0.51850	0.56600	0.25000	m_x,-m_y,m_z	6.61000	-5.60000

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

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

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

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: 3.1 K
Experiment Temperature: 1.5 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: P2₁'2₁'2₁ (#19.27) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/4,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'2'2 (6.3.19)
    [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	0.00000	0.50000	0.00000	4	m_x,m_y,m_z	4.8	0.0	0.0	4.80
Tb1	Tb	0.9815	0.066	0.25000	4	m_x,m_y,m_z	6.61	5.6	0.0	8.66

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.98150	0.06600	0.25000	m_x,m_y,m_z	6.61000	5.60000
2	0.01850	0.93400	0.75000	-m_x,-m_y,m_z	-6.61000	-5.60000
3	0.48150	0.43400	0.75000	-m_x,m_y,m_z	-6.61000	5.60000
4	0.51850	0.56600	0.25000	m_x,-m_y,m_z	6.61000	-5.60000

[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
mGM4-	1	1	primry	2

Comments:

NPD
Position structure from a determination at higher temperature
Non-standard setting Pbnm of the parent space group
Above 3.1K up to 8.4K another phase with different MSG (see #0.352). Above 8.4K only Fe is ordered up to T_N = 681K (see #0.351)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
two irreps involved as primary: two order parameters in the sense of Landau theory

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

TbFeO3 (#0.353)

TbFeO₃ (#0.353)