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	{ 2₀₁₀ \| 0 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 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,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x,-y,z,-1	{ m'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1	la1	0.00000	0.00000	0.00000	0.6	2
Si1	Si	0.00000	0.00000	0.37500	1.0	4

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.50000	0.25000	m_x,0,m_z	0.95000	1.02000
2	0.00000	0.50000	0.75000	-m_x,0,-m_z	-0.95000	-1.02000
3	0.50000	0.00000	0.75000	m_x,0,-m_z	0.95000	-1.02000
4	0.50000	0.00000	0.25000	-m_x,0,m_z	-0.95000	1.02000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.37500
2	0.00000	0.00000	0.62500
3	0.50000	0.50000	0.87500
4	0.50000	0.50000	0.12500

Reference: E. Gerasimov, N. Mushnikov, P. Terentev and A. Pirogov, Journal of Alloys and Compounds (2018) 731 397-402.
DOI: 10.1016/j.jallcom.2017.10.050
Atomic positions from: ICSD #106811

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector(s):
k1 (1, 1, 1)
k2 (0, 0, 0)
Experiment Temperature: 293 K

Lattice parameters of the magnetic unit cell:
3.93100 3.93100 10.45600 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnnm' (#58.396) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,-c,b;0,0,0)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Tb1	Tb	0.00000	0.00000	0.00000	0.4	2	0,0,0	0.0	0.0	0.0	0.00
Mn1	Mn	0.00000	0.50000	0.25000	1.0	4	m_x,0,m_z	0.95(2)	0.0	1.02(3)	1.39

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.50000	0.25000	m_x,0,m_z	0.95000	1.02000
2	0.00000	0.50000	0.75000	-m_x,0,-m_z	-0.95000	-1.02000
3	0.50000	0.00000	0.75000	m_x,0,-m_z	0.95000	-1.02000
4	0.50000	0.00000	0.25000	-m_x,0,m_z	-0.95000	1.02000

[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
mM1-	1	1		primary	1
mGM5-	2	2	special	primary	1

Comments:

NPD
Transition temperature not provided
Position structure not provided. Here that of LaMn2Si2 at 305K from a different study retrieved from ICSD is used, changing the Tb site by a La/Tb mixed site.
Similar structures at 293K and at 4.2K for other mixed La/Tb compositions are also reported in the same article.

Comments (symmetry):

2k magnetic structure
k-maximal symmetry
Two irreps with different k-vectors involved: two order parameters present in the sense of Landau theory

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

La0.73Tb0.27Mn2Si2 (#2.58)

La_0.73Tb_0.27Mn₂Si₂ (#2.58)