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	{ 2₀₀₁ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
6	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x,y,z,-1	{ m'₁₀₀ \| 0 }
8	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,1/2) + set click here to show and hide
9	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
10	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
11	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
12	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
13	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
14	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
15	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
16	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	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Au1_1	Au	0.00000	0.50000	0.25000	4
Au1_2	Au	0.16667	0.00000	0.25000	8
Si1_1	Si	0.00000	0.00000	0.389	4
Si1_2	Si	0.16667	0.50000	0.889	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-0.90000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	-0.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.50000	0.50000	0,0,m_z	0.00000	0.00000	0.90000
2	0.83333	0.50000	0.50000	0,0,m_z	0.00000	0.00000	0.90000
(1/2,1/2,1/2) + set click here to show and hide
3	0.66667	0.00000	0.00000	0,0,m_z	0.00000	0.00000	0.90000
4	0.33333	0.00000	0.00000	0,0,m_z	0.00000	0.00000	0.90000

Atom	x	y	z
1	0.00000	0.50000	0.25000
2	0.00000	0.50000	0.75000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.00000	0.75000
4	0.50000	0.00000	0.25000

Atom	x	y	z
1	0.16667	0.00000	0.25000
2	0.83333	0.00000	0.25000
3	0.83333	0.00000	0.75000
4	0.16667	0.00000	0.75000
(1/2,1/2,1/2) + set click here to show and hide
5	0.66667	0.50000	0.75000
6	0.33333	0.50000	0.75000
7	0.33333	0.50000	0.25000
8	0.66667	0.50000	0.25000

Atom	x	y	z
1	0.00000	0.00000	0.38900
2	0.00000	0.00000	0.61100
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.88900
4	0.50000	0.50000	0.11100

Atom	x	y	z
1	0.16667	0.50000	0.88900
2	0.83333	0.50000	0.88900
3	0.83333	0.50000	0.11100
4	0.16667	0.50000	0.11100
(1/2,1/2,1/2) + set click here to show and hide
5	0.66667	0.00000	0.38900
6	0.33333	0.00000	0.38900
7	0.33333	0.00000	0.61100
8	0.66667	0.00000	0.61100

Reference: C. Tabata, M. Klicpera, B. Ouladdiaf, H. Saito, M. Valiska, K. Uhlrova, N. Miura, V. Sechovsky and H. Amitsuka, Physical Review B (2017) 96 214442.
DOI: 10.1103/physrevb.96.214442
Atomic positions from: same reference

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector: k1 (2/3, 0, 0)

Transition Temperature: 20 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
12.60 4.20 10.26 90.00 90.00 90.00
Transformation from parent structure: (3a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Im'm'm (#71.536) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [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\|
U1_1	U	0.00000	0.00000	0.00000	2	0,0,m_z	0.0	0.0	-0.9(1)	0.90
U1_2	U	0.16667	0.50000	0.50000	4	0,0,m_z	0.0	0.0	0.9	0.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-0.90000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	-0.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.50000	0.50000	0,0,m_z	0.00000	0.00000	0.90000
2	0.83333	0.50000	0.50000	0,0,m_z	0.00000	0.00000	0.90000
(1/2,1/2,1/2) + set click here to show and hide
3	0.66667	0.00000	0.00000	0,0,m_z	0.00000	0.00000	0.90000
4	0.33333	0.00000	0.00000	0,0,m_z	0.00000	0.00000	0.90000

[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	presence
mSM4	4	2	special	primary	1
mGM3+	1	1		secondary	1	yes

Comments:

NSD single crystal and NMR
Structural positional model from a 30K experiment

Comments (symmetry):

k-maximal magnetic symmetry
Square-like spin modulation that requires a FM k=0 component (third harmonic). It was estimated to be 0.3 muB by magnetization measurements. Too small to be detected in the diffraction data.

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

UAu2Si2 (#1.0.12)

UAu₂Si₂ (#1.0.12)