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+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
6	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
7	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
8	-x,y,z,-1	{ m'₁₀₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	x,-y,-z,-1	2'₁₀₀
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Al1	Al	0.00000	0.00000	0.00000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.31900	0,m_y,m_z	0.00000	-0.83000	-0.39000
2	0.50000	0.50000	0.18100	0,-m_y,-m_z	0.00000	0.83000	0.39000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.81900	0,-m_y,-m_z	0.00000	0.83000	0.39000
4	0.00000	0.00000	0.68100	0,m_y,m_z	0.00000	-0.83000	-0.39000

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.50000

Reference: M. Atoji, J. Chem. Phys. (1965) 43 222 - 225
DOI: 10.1063/1.1696459
Atomic positions from: same reference

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector: k1 (0, 0, 1)

Transition Temperature: 598(5) K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
3.006 3.006 8.663 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_A2₁/c (#14.83) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,a,-b+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (5.2.13)
    [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\|
Cr1	Cr	0.00000	0.00000	0.31900	4	0,m_y,m_z	0.0	-0.83	-0.39	0.92

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.31900	0,m_y,m_z	0.00000	-0.83000	-0.39000
2	0.50000	0.50000	0.18100	0,-m_y,-m_z	0.00000	0.83000	0.39000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.81900	0,-m_y,-m_z	0.00000	0.83000	0.39000
4	0.00000	0.00000	0.68100	0,m_y,m_z	0.00000	-0.83000	-0.39000

[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
mM3+	1	1		primary	1
mM5+	2	2	special	primary	1

Comments:

NPD
Position structure from a determination at 298K

Comments (symmetry):

1k magnetic structure
Two irreps as primary: two order parameters present in the sense of Landau theory.
The direction of the Cr moment component on the basal plane is undetermined. Here a direction of maximal symmetry has been assumed.

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

AlCr2 (#0.598)

AlCr₂ (#0.598)