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	{ 2₁₀₀ \| 0 }
3	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
4	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 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	{ m'₀₁₀ \| 0 }
8	x,y,-z,-1	{ m'₀₀₁ \| 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
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.00000	0.00000	0.38320	4

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	-6.70000	0.00000	0.00000
2	0.50000	0.50000	0.50000	m_x,0,0	-6.70000	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	1.00000	1.90000
2	0.00000	0.50000	0.75000	m_x,0,-m_z	1.00000	-1.90000
3	0.50000	0.00000	0.25000	m_x,0,m_z	1.00000	1.90000
4	0.50000	0.00000	0.75000	m_x,0,-m_z	1.00000	-1.90000

Atom	x	y	z
1	0.00000	0.00000	0.38320
2	0.00000	0.00000	0.61680
3	0.50000	0.50000	0.11680
4	0.50000	0.50000	0.88320

Reference: E. G. Gerasimov, P. B. Terentev, A. F. Gubkin, H. E. Fischer, D. I. Gorbunov, N. V. Mushnikov, Journal of Alloys and Compounds (2020) 818 152902
DOI: 10.1016/j.jallcom.2019.152902
Atomic positions from: ICSD #89556

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

Transition Temperature: 52 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
3.95400 3.95400 10.48900 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'm'n (#59.409) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;1/4,1/4,1/4)
    [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\|
Gd1	Gd	0.00000	0.00000	0.00000	2	m_x,0,0	-6.7(2)	0.0	0.0	6.70
Mn1	Mn	0.00000	0.50000	0.25000	4	m_x,0,m_z	1.0(1)	0.0	1.9(2)	2.15

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	-6.70000	0.00000	0.00000
2	0.50000	0.50000	0.50000	m_x,0,0	-6.70000	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	1.00000	1.90000
2	0.00000	0.50000	0.75000	m_x,0,-m_z	1.00000	-1.90000
3	0.50000	0.00000	0.25000	m_x,0,m_z	1.00000	1.90000
4	0.50000	0.00000	0.75000	m_x,0,-m_z	1.00000	-1.90000

[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	2

Comments:

NPD
Positional structure was not found in the paper. Here it is used one determined at room temperature by another study and retrieved from the ICSD
Between 52K and 453 a phase with only Mn moments ordered exists (see #2.96)

Comments (symmetry):

2k magnetic structure
k-maximal symmetry
Two irreps involved as primary ones, i.e. two order parameters in the sense of Landau theory are therefore present
The mx component of both Gd and Mn moments follow the mGM5+ irrep, while the Mn mz component transforms according to mM1-
The relative sign of the Mn mz component with respect to the arrangement along x is irrelevant, as the two possibilities correspond to equivalent domain-related descriptions.

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

GdMn2Si2 (#2.97)

GdMn₂Si₂ (#2.97)