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	0.59600	0.03000	0.75000	4
O2	O	0.69700	0.30100	0.04900	8

Atom	x	y	z	Symmetry constraints on M
1	0.48900	0.43600	0.75000	m_x,m_y,0
2	0.98900	0.06400	0.25000	m_x,-m_y,0
3	0.51100	0.56400	0.25000	m_x,m_y,0
4	0.01100	0.93600	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	2.55000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-2.55000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.55000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-2.55000

Atom	x	y	z
1	0.59600	0.03000	0.75000
2	0.09600	0.47000	0.25000
3	0.40400	0.97000	0.25000
4	0.90400	0.53000	0.75000

Atom	x	y	z
1	0.69700	0.30100	0.04900
2	0.19700	0.19900	0.95100
3	0.30300	0.69900	0.95100
4	0.80300	0.80100	0.04900
5	0.80300	0.80100	0.45100
6	0.30300	0.69900	0.54900
7	0.19700	0.19900	0.54900
8	0.69700	0.30100	0.45100

Reference: E.F. Bertaut, J. Mareschal, G.F. De Vries, J. Phys. Chem. Solids (1967) 28 2143 - 2154
DOI: 10.1016/0022-3697(67)90238-7
Atomic positions from: same reference

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: 158 K
Experiment Temperature: 77 K

Lattice parameters of the magnetic unit cell:
5.29100 5.51300 7.55700 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\|
Tb1	Tb	0.48900	0.43600	0.75000	4	m_x,m_y,0	0.0	0.0	0.0	0.00
Cr1	Cr	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	2.55	2.55

Atom	x	y	z	Symmetry constraints on M
1	0.48900	0.43600	0.75000	m_x,m_y,0
2	0.98900	0.06400	0.25000	m_x,-m_y,0
3	0.51100	0.56400	0.25000	m_x,m_y,0
4	0.01100	0.93600	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	2.55000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-2.55000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.55000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-2.55000

[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	5

Comments:

NPD
Position structure from a determination at room temperature
Non-standard setting Pbnm of the parent space group
Below 4K some ordering of the Tb moment along y within the same MSG is reported.
Below 3.05 a new phase with a Tb magnetic ordering that breaks further the symmetry (see #2.62)

Comments (symmetry):

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

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

TbCrO3 (#0.354)

TbCrO₃ (#0.354)