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,-1	{ 2'₁₂₀ \| 0 0 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	x-y,-y,z+1/2,-1	{ m'₁₂₀ \| 0 0 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,-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
Cu1	Cu	0.33333	0.66667	0.25000	2
Si1	Si	0.33333	0.66667	0.75000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	1.25000	0.00000	0.00000
2	0.00000	0.00000	0.50000	m_x,0,0	1.25000	0.00000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.25000
2	0.66666	0.33333	0.75000

Atom	x	y	z
1	0.33333	0.66667	0.75000
2	0.66666	0.33333	0.25000

Reference: D. Gignoux, D. Schmitt, M. Zerguine, Solid State Communications (1986) 58 559 - 562
DOI: 10.1016/0038-1098(86)90796-9
Atomic positions from: ICSD #52850

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 15.5 K
Experiment Temperature: 2.5 K

Lattice parameters of the magnetic unit cell:
4.228 4.228 7.926 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmc'm' (#63.463) (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\|
Ce1	Ce	0.00000	0.00000	0.00000	2	m_x,0,0	1.25	0.0	0.0	1.25

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	1.25000	0.00000	0.00000
2	0.00000	0.00000	0.50000	m_x,0,0	1.25000	0.00000	0.00000

[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
mGM6+	2	2	special	primary	1

Comments:

NPD
FM perpendicular to the c axis from the parent hexagonal space group.
The direction of the moments on the ab plane is undetermined. Here one of the possible directions keeping maximal symmetry has been arbitrarily chosen.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction

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

CeCuSi (#0.789)