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
O1	O	0.61480	0.04410	0.75000	4
O2	O	0.69070	0.30570	0.05870	8

Atom	x	y	z	Symmetry constraints on M
1	0.48104	0.43087	0.75000	m_x,m_y,0
2	0.98104	0.06913	0.25000	m_x,-m_y,0
3	0.51896	0.56913	0.25000	m_x,m_y,0
4	0.01896	0.93087	0.75000	m_x,-m_y,0

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.00000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-1.00000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.00000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-1.00000

Atom	x	y	z
1	0.61480	0.04410	0.75000
2	0.11480	0.45590	0.25000
3	0.38520	0.95590	0.25000
4	0.88520	0.54410	0.75000

Atom	x	y	z
1	0.69070	0.30570	0.05870
2	0.19070	0.19430	0.94130
3	0.30930	0.69430	0.94130
4	0.80930	0.80570	0.05870
5	0.80930	0.80570	0.44130
6	0.30930	0.69430	0.55870
7	0.19070	0.19430	0.55870
8	0.69070	0.30570	0.44130

Reference: J.A. Leake, G. Shirane, J., P., Remeika, Solid State Communications (1968) 6 15 - 17
DOI: 10.1016/0038-1098(68)90327-X
Atomic positions from: ICSD #27283

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: 90(10) K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
5.25100 5.57600 7.58400 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\|
Tm1	Tm	0.48104	0.43087	0.75000	4	m_x,m_y,0	0.0	0.0	0.0	0.00
Fe1	Fe	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	1.	1.00

Atom	x	y	z	Symmetry constraints on M
1	0.48104	0.43087	0.75000	m_x,m_y,0
2	0.98104	0.06913	0.25000	m_x,-m_y,0
3	0.51896	0.56913	0.25000	m_x,m_y,0
4	0.01896	0.93087	0.75000	m_x,-m_y,0

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.00000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-1.00000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.00000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-1.00000

[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:

NPD
Non-standard Pbnm parent setting
Positional structure from a determination at room temperature from a another work retrieved from the ICSD
Transition temperature from the paramagnetic structure is not given
A reorientation of the spin arrangement takes place between 94 -81 K with the spins changing from being aligned along a at higher temperatures to be along c in the Pbnm setting (see #0.1021).
A Weak FM along c(Pbnm setting) is reported on bothe phases, but this is inconsistent with the MSG corresponding to the spin main alignment after the reorientation below 81K.
G-type spin arrangement along c (Pbnm setting)
Moment magnitude is not given. Here, an arbitrary unity value is given.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
weak FM is to be expected along a (Pbnm setting)

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

TmFeO3 (#0.1022)

TmFeO₃ (#0.1022)