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	{ m₀₁₀ \| 0 }
3	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }
(1/2,1/2,0) + set click here to show and hide
5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
7	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
8	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.21800	0.00000	0.41340	4
O1	O	0.38030	0.00000	0.71600	4
O2	O	0.00000	0.00000	0.50000	2
O3	O	0.23620	0.14980	0.22340	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.30637	0.00000	m_x,0,m_z	-1.68000	0.00000	6.06000
2	0.00000	0.69363	0.00000	-m_x,0,-m_z	1.68000	0.00000	-6.06000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.80637	0.00000	m_x,0,m_z	-1.68000	0.00000	6.06000
4	0.50000	0.19363	0.00000	-m_x,0,-m_z	1.68000	0.00000	-6.06000

Atom	x	y	z
1	0.21800	0.00000	0.41340
2	0.78200	0.00000	0.58660
(1/2,1/2,0) + set click here to show and hide
3	0.71800	0.50000	0.41340
4	0.28200	0.50000	0.58660

Atom	x	y	z
1	0.38030	0.00000	0.71600
2	0.61970	0.00000	0.28400
(1/2,1/2,0) + set click here to show and hide
3	0.88030	0.50000	0.71600
4	0.11970	0.50000	0.28400

Atom	x	y	z
1	0.00000	0.00000	0.50000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.23620	0.14980	0.22340
2	0.23620	0.85020	0.22340
3	0.76380	0.14980	0.77660
4	0.76380	0.85020	0.77660
(1/2,1/2,0) + set click here to show and hide
5	0.73620	0.64980	0.22340
6	0.73620	0.35020	0.22340
7	0.26380	0.64980	0.77660
8	0.26380	0.35020	0.77660

Reference: G. Hester, T. N. DeLazzer, S. S. Lim, C. M. Brown, K. A. Ross, J. Phys.: Condens. Matter (2021) 33 125804
DOI: 10.1088/1361-648X/abd5f8
Atomic positions from: ICSD #86148

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 2.3 K
Experiment Temperature: 0.32 K

Lattice parameters of the magnetic unit cell:
6.8529 8.9446 4.7219 90.00 101.763 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/m (#12.60) (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: 2'/m (5.3.14)
    [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\|
Er1	Er	0.00000	0.30637	0.00000	4	m_x,0,m_z	-1.680(6)	0.0	6.06(2)	6.61

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.30637	0.00000	m_x,0,m_z	-1.68000	0.00000	6.06000
2	0.00000	0.69363	0.00000	-m_x,0,-m_z	1.68000	0.00000	-6.06000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.80637	0.00000	m_x,0,m_z	-1.68000	0.00000	6.06000
4	0.50000	0.19363	0.00000	-m_x,0,-m_z	1.68000	0.00000	-6.06000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	2

Comments:

NPD
The position structure is not reported except for the cell parameters determined at 4K. Here that of another study at room temperature is used, except for the 4K cell parameters (the origin has been shifted to agree with the origin choice used in the description of the magnetic structure).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

Er2Si2O7 (#0.527)

Er₂Si₂O₇ (#0.527)