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,-y,-z,+1	{ 2₁₀₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+y,y,z,+1	{ m₁₀₀ \| 0 }
5	-x+y,y,-z,-1	{ 2'₁₂₀ \| 0 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	x-y,-y,z,-1	{ m'₁₂₀ \| 0 }
8	x,y,-z,-1	{ m'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x+y,y,z,+1	m₁₀₀
5	-x+y,y,-z,-1	2'₁₂₀
6	-x,-y,z,-1	2'₀₀₁
7	x-y,-y,z,-1	m'₁₂₀
8	x,y,-z,-1	m'₀₀₁

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	0.18000	2
Li1	Li	0.00000	0.00000	0.50000	1

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25100	m_x,0,0	2.58000	0.00000	0.00000
2	0.50000	0.00000	0.74900	m_x,0,0	2.58000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.25100	m_x,m_y,0	2.58000
2	0.50000	0.50000	0.74900	m_x-m_y,-m_y,0	2.58000
3	0.00000	0.50000	0.74900	m_x,m_y,0	2.58000
4	0.50000	0.50000	0.25100	m_x-m_y,-m_y,0	2.58000

Atom	x	y	z
1	0.33333	0.66667	0.00000
2	0.66666	0.33333	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.50000
2	0.66666	0.33333	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.18000
2	0.00000	0.00000	0.82000

Atom	x	y	z
1	0.00000	0.00000	0.50000

Reference: T. Mazet, H. Ihou-Mouko, J.F. Mareche, B. Malaman, Eur. Phys. J. B (2006) 51 173 - 180
DOI: 10.1140/epjb/e2006-00207-9
Atomic positions from: same reference

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

Transition Temperature: 380 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.49100 5.49100 9.01200 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmm'm' (#65.486) (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: 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\|
Mn1_1	Mn	0.50000	0.00000	0.25100	2	m_x,0,0	2.58(3)	0.0	0.0	2.58
Mn1_2	Mn	0.00000	0.50000	0.25100	4	m_x,m_y,0	2.58(3)	0.0	0.0	2.58

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25100	m_x,0,0	2.58000	0.00000	0.00000
2	0.50000	0.00000	0.74900	m_x,0,0	2.58000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.25100	m_x,m_y,0	2.58000
2	0.50000	0.50000	0.74900	m_x-m_y,-m_y,0	2.58000
3	0.00000	0.50000	0.74900	m_x,m_y,0	2.58000
4	0.50000	0.50000	0.25100	m_x-m_y,-m_y,0	2.58000

[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
mGM6+	2	2	special	primary	2
mGM3+	1	1		secondary	1	no

Comments:

NPD
Moment direction on the basal plane ab is undetermined. Here a direction which maximizes the symmetry is chosen arbitrarily. FM only along a, with this choice.
The magnetic structure at 300K is also reported. Mn mooment magnitude at 300K: 1.76(6)

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary
A secondary irrep is symmetry allowed. It corresponds to the allowed my component at the split Mn1_2 site.

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

LiMn6Sn6 (#0.699)

LiMn₆Sn₆ (#0.699)