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+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
4	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
5	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
8	-x,y,z+1/2,-1	{ m'₁₀₀ \| 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	m₀₁₀
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Ge1_1	Ge	0.15800	0.65800	0.00000	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.25000	m_x,m_y,0	0.59500	0.42300
2	0.50000	0.50000	0.75000	m_x,-m_y,0	0.59500	-0.42300
3	0.00000	0.00000	0.75000	-m_x,m_y,0	-0.59500	0.42300
4	0.50000	0.50000	0.25000	-m_x,-m_y,0	-0.59500	-0.42300

Atom	x	y	z
1	0.15800	0.65800	0.00000
2	0.65800	0.84200	0.00000
3	0.15800	0.34200	0.50000
4	0.65800	0.15800	0.50000
5	0.34200	0.15800	0.00000
6	0.84200	0.34200	0.00000
7	0.34200	0.84200	0.50000
8	0.84200	0.65800	0.50000

Reference: J. B. Forsyth, C. E. Johnson, P. J. Brown, Philosophical Magazine (1964) 10 713 - 721
DOI: 10.1080/14786436408228489
Atomic positions from: ICSD #77313

Parent space group (paramagnetic phase): I4/mcm (#140)
Propagation vector(s):
k1 (1, 1, 1)
k2 (0, 0, 0)

Transition Temperature: 270 K
Experiment Temperature: 100 K

Lattice parameters of the magnetic unit cell:
5.89900 5.89900 4.94100 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pc'cn (#56.367) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/4,1/4,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Fe1_1	Fe	0.00000	0.00000	0.25000	4	M_x,M_y,0	0.595	0.423	0.0	0.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.25000	m_x,m_y,0	0.59500	0.42300
2	0.50000	0.50000	0.75000	m_x,-m_y,0	0.59500	-0.42300
3	0.00000	0.00000	0.75000	-m_x,m_y,0	-0.59500	0.42300
4	0.50000	0.50000	0.25000	-m_x,-m_y,0	-0.59500	-0.42300

[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
mM5+	2	2	special	primary	1
mGM5-	2	2	special	primary	1

Comments:

NSD and NPD
Position structure from a determination at room temperature of another work
Angle between the two directions of the spins: 71 degrees
The absolute orientation of the moments on the basal ab plane is undetermined. An orientation of maximal symmetry is arbitrarily chosen. Another possible non-equivalent orientation is obtained rotating the spin arrangement by 45 degrees (see for instance the model proposed for FeSn2: #2.66).

Comments (symmetry):

2k magnetic structure
k-maximal symmetry
Two irreps along special directions as primary: two order parameters are involved.
See #1.557 for a rather different model of this structure, with a single order parameter (only one irrep).

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

FeGe2 (#2.68)

FeGe₂ (#2.68)