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	{ m₀₀₁ \| 0 }
3	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
4	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(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+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
7	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	x,-y,-z,-1	2'₁₀₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
La1	La	0.00000	0.00000	0.00000	2
Si1	Si	0.00000	0.00000	0.38010	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,0,m_z	-1.99300	0.00000	1.68200
2	0.00000	0.50000	0.75000	-m_x,0,m_z	1.99300	0.00000	1.68200
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.00000	0.75000	m_x,0,m_z	-1.99300	0.00000	1.68200
4	0.50000	0.00000	0.25000	-m_x,0,m_z	1.99300	0.00000	1.68200

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

Atom	x	y	z
1	0.00000	0.00000	0.38010
2	0.00000	0.00000	0.61990
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.88010
4	0.50000	0.50000	0.11990

Reference: M. Hofmann, S. Campbell, X.L. Zhao, Y. Nakayama and R. Cywinski, Materials Science Forum (1996) 228-231 587-594.
DOI: 10.4028/www.scientific.net/msf.228-231.587
Atomic positions from: ICSD #82939

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

Transition Temperature: 310 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
4.09850 4.09850 10.56330 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Im'm2' (#44.231) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm2' (7.3.22)
    [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	Mn	0.00000	0.50000	0.25000	4	m_x,0,m_z	-1.993(7)	0.0	1.682(10)	2.61

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,0,m_z	-1.99300	0.00000	1.68200
2	0.00000	0.50000	0.75000	-m_x,0,m_z	1.99300	0.00000	1.68200
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.00000	0.75000	m_x,0,m_z	-1.99300	0.00000	1.68200
4	0.50000	0.00000	0.25000	-m_x,0,m_z	1.99300	0.00000	1.68200

[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
mGM3+	1	1		primary	2
mGM5-	2	2	special	primary	1

Comments:

NPD
The relative sign of the mx and mz components of the symmetry independent Mn moment can be chosen arbitrarily, as the two possibilities correspond to two equivalent domain-related spin arrangements.

Comments (symmetry):

1k magnetic structure
Two irreps involved as primary: two order parameters present in the sense of Landau theory
FM along c
Above 310K an AFM phase with a single irrep being involved.

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

LaMn2Si2 (#0.497)

LaMn₂Si₂ (#0.497)