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
Sn1	Sn	0.33333	0.66667	0.00000	2
Sn2	Sn	0.33333	0.66667	0.50000	2
Sn3	Sn	0.00000	0.00000	0.16800	2

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	1.28000	0.00000	4.78000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25400	m_x,0,m_z	-0.52000	0.00000	-1.92000
2	0.50000	0.00000	0.74600	m_x,0,m_z	-0.52000	0.00000	-1.92000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.50000	0.25400	m_x,m_y,m_z	-0.52000	-1.92000
2	0.00000	0.50000	0.74600	m_x,m_y,m_z	-0.52000	-1.92000
3	0.50000	0.50000	0.74600	m_x-m_y,-m_y,m_z	-0.52000	-1.92000
4	0.50000	0.50000	0.25400	m_x-m_y,-m_y,m_z	-0.52000	-1.92000

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

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

Atom	x	y	z
1	0.00000	0.00000	0.16800
2	0.00000	0.00000	0.83200

Reference: B. Chafik, E. Idrissi, G. Venturini, B. Malaman, D. Fruchart, Journal of the Less-Common Metals (1991) 175 143 - 154
DOI: 10.1016/0022-5088(91)90359-C
Atomic positions from: ICSD #54277

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

Transition Temperature: 423 K
Experiment Temperature: 300 K

Lattice parameters of the magnetic unit cell:
5.53000 5.53000 9.02300 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_z	\|M\|
Tb1	Tb	0.00000	0.00000	0.50000	1	m_x,0,m_z	1.28	4.78	4.95
Mn1_1	Mn	0.50000	0.00000	0.25400	2	m_x,0,m_z	-0.52	-1.92	1.99
Mn1_2	Mn	0.00000	0.50000	0.25400	4	m_x,m_y,m_z	-0.52	-1.92	1.99

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	1.28000	0.00000	4.78000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25400	m_x,0,m_z	-0.52000	0.00000	-1.92000
2	0.50000	0.00000	0.74600	m_x,0,m_z	-0.52000	0.00000	-1.92000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.50000	0.25400	m_x,m_y,m_z	-0.52000	-1.92000
2	0.00000	0.50000	0.74600	m_x,m_y,m_z	-0.52000	-1.92000
3	0.50000	0.50000	0.74600	m_x-m_y,-m_y,m_z	-0.52000	-1.92000
4	0.50000	0.50000	0.25400	m_x-m_y,-m_y,m_z	-0.52000	-1.92000

[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	presence
mGM2+	1	1		primary	2
mGM6+	2	2	special	primary	3
mGM3+	1	1		secondary	1	no
mGM5+	2	2	special	secondary	1	no

Comments:

NPD
Angle of the spins direction with the c axis: 15(2) degrees
The direction of the spin on the basal ab plane is undetermined. Here a direction of maximal symmetry has been taken arbitrarily.
At lower temperatures, at some unspecified temperature, between 300K and 250K, a transition takes place with the spins aligning along the c direction (see #0.700 and #0.701).
FM on the ac plane. Ferrimagnetic

Comments (symmetry):

1k magnetic structure
Two irreps as primary. This means that two order parameters in the sense of Landau theory are present.
Two secondary irreps allowed by the MSG, but not present in the model, add two additional degrees of freedom to the spin arrangement.

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

TbMn6Sn6 (#0.702)

TbMn₆Sn₆ (#0.702)