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+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 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	Multiplicity
Sr1	Sr	0.75390	0.65050	0.25000	4
O1	O	0.21070	0.17420	0.25000	4
O2	O	0.12470	0.48020	0.25000	4
O3	O	0.51480	0.78370	0.25000	4
O4	O	0.42380	0.42230	0.25000	4

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.42280	0.11000	0.25000	0,0,m_z	4.50000
2	0.07720	0.61000	0.75000	0,0,-m_z	-4.50000
3	0.92280	0.39000	0.25000	0,0,m_z	4.50000
4	0.57720	0.89000	0.75000	0,0,-m_z	-4.50000

Atom	x	y	z	Symmetry constraints on M
1	0.42310	0.61200	0.25000	0,0,m_z
2	0.07690	0.11200	0.75000	0,0,-m_z
3	0.92310	0.88800	0.25000	0,0,m_z
4	0.57690	0.38800	0.75000	0,0,-m_z

Atom	x	y	z
1	0.75390	0.65050	0.25000
2	0.74610	0.15050	0.75000
3	0.25390	0.84950	0.25000
4	0.24610	0.34950	0.75000

Atom	x	y	z
1	0.21070	0.17420	0.25000
2	0.28930	0.67420	0.75000
3	0.71070	0.32580	0.25000
4	0.78930	0.82580	0.75000

Atom	x	y	z
1	0.12470	0.48020	0.25000
2	0.37530	0.98020	0.75000
3	0.62470	0.01980	0.25000
4	0.87530	0.51980	0.75000

Atom	x	y	z
1	0.51480	0.78370	0.25000
2	0.98520	0.28370	0.75000
3	0.01480	0.71630	0.25000
4	0.48520	0.21630	0.75000

Atom	x	y	z
1	0.42380	0.42230	0.25000
2	0.07620	0.92230	0.75000
3	0.92380	0.07770	0.25000
4	0.57620	0.57770	0.75000

Reference: O.A. Petrenko, G. Balakrishnan, N.R. Wilson, S. de Brion, E. Suard and L.C. Chapon, Physical Review B (2008) 78 184410.
DOI: 10.1103/physrevb.78.184410
Atomic positions from: ICSD #239309

Parent space group (paramagnetic phase): Pnma (#62) (non-standard)
Transformation to a standard setting: (a,c,-b;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 0.75 K
Experiment Temperature: 0.55 K

Lattice parameters of the magnetic unit cell:
10.04510 11.86760 3.38990 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma' (#62.445) (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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Er1	Er	0.42280	0.11000	0.25000	4	0,0,m_z	0.0	0.0	4.5	4.50
Er2	Er	0.42310	0.61200	0.25000	4	0,0,m_z	0.0	0.0	0.0	0.00

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.42280	0.11000	0.25000	0,0,m_z	4.50000
2	0.07720	0.61000	0.75000	0,0,-m_z	-4.50000
3	0.92280	0.39000	0.25000	0,0,m_z	4.50000
4	0.57720	0.89000	0.75000	0,0,-m_z	-4.50000

Atom	x	y	z	Symmetry constraints on M
1	0.42310	0.61200	0.25000	0,0,m_z
2	0.07690	0.11200	0.75000	0,0,-m_z
3	0.92310	0.88800	0.25000	0,0,m_z
4	0.57690	0.38800	0.75000	0,0,-m_z

[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	1

Comments:

NPD
Positions structure from an experiment at 80K
non-standard setting of the parent phase
Only one of the Er sites has a sizeable ordered magnetic moment. The moment of the other Er site is estimated to be smaller than 0.5 muB.
The moments of the two Er sites can be swapped without a significant change of the fit of the data.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep active. Irrep label used corresponds to the standard setting of the parent space group (Pnma)

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

SrEr2O4 (#0.216)

SrEr₂O₄ (#0.216)