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	{ -1 \| 0 }
3	-x+y,y,-z,-1	{ 2'₁₂₀ \| 0 }
4	x-y,-y,z,-1	{ m'₁₂₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x+y,y,-z,-1	2'₁₂₀
4	x-y,-y,z,-1	m'₁₂₀

Label	Atom type	x	y	z	Multiplicity
Ni1	Ni	0.33333	0.66667	0.00000	2
Ni2_1	Ni	0.50000	0.00000	0.29110	2
Ni2_2	Ni	0.00000	0.50000	0.29110	4
B1	B	0.33333	0.66667	0.50000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	5.03000	0.00000	2.68000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,0,m_z	5.03000	0.00000	2.68000

Atom	x	y	z
1	0.33333	0.66667	0.00000
2	0.66667	0.33333	0.00000

Atom	x	y	z
1	0.50000	0.00000	0.29110
2	0.50000	0.00000	0.70890

Atom	x	y	z
1	0.00000	0.50000	0.29110
2	0.00000	0.50000	0.70890
3	0.50000	0.50000	0.70890
4	0.50000	0.50000	0.29110

Atom	x	y	z
1	0.33333	0.66667	0.50000
2	0.66667	0.33333	0.50000

Reference: E. Alleno, C. Mazumdar, J. Solid State Chem. (2013) 202 15 - 21
DOI: 10.1016/j.jssc.2013.03.003
Atomic positions from: ICSD #156975

Parent space group (paramagnetic phase): P6/mmm (#191)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 18.1 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
4.99430 4.99430 6.94840 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/m' (#12.62) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,a+2b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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	0.00000	0.00000	0.00000	1	m_x,0,m_z	5.03	0.0	2.68	5.70
Tb2	Tb	0.00000	0.00000	0.50000	1	m_x,0,m_z	5.03	0.0	2.68	5.70

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	5.03000	0.00000	2.68000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,0,m_z	5.03000	0.00000	2.68000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM2+	1	1		primary	2
mGM6+	2	2	special	primary	2

Comments:

NPD
Position structure, including cell parameters from a room temperature determination from another study.
FM on the plane ac
The moment component on the basal plane could not be determined. Here a direction the ab plane corresponding to a maximal symmetry has been arbitrarily chosen.

Comments (symmetry):

1k magnetic structure
Two irreps are involved as primary. This means that from the viewpoint of Landau theory two order parameters are involved in the magnetic ordering.

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

TbNi4B (#0.730)

TbNi₄B (#0.730)