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,-z,+1	{ 2₁₀₀ \| 1/2 0 0 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
5	-x,-y,-z,-1	{ -1' \| 0 }
6	-x+1/2,y,z,-1	{ m'₁₀₀ \| 1/2 0 0 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,-1	-1'
6	-x,y,z,-1	m'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sr1	Sr	0.25000	0.25000	0.001(1)	2
Se1	Se	0.25000	0.5495(2)	0.7507(3)	4
O1	O	0.25000	0.75000	0.225(1)	2

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.25000	0.58650	0.38010	0,m_y,m_z	3.45000	-0.20000
2	0.75000	0.41350	0.61990	0,-m_y,-m_z	-3.45000	0.20000
3	0.75000	0.08650	0.61990	0,m_y,-m_z	3.45000	0.20000
4	0.25000	0.91350	0.38010	0,-m_y,m_z	-3.45000	-0.20000

Atom	x	y	z
1	0.25000	0.25000	0.00100
2	0.75000	0.75000	0.99900

Atom	x	y	z
1	0.25000	0.54950	0.75070
2	0.75000	0.45050	0.24930
3	0.75000	0.04950	0.24930
4	0.25000	0.95050	0.75070

Atom	x	y	z
1	0.25000	0.75000	0.22500
2	0.75000	0.25000	0.77500

Reference: H. Guo, M. T. Fernandez-Diaz, A. C. Komarek, S. Huh, P. Adler, M. Valldor, Eur. J. Inorg. Chem. (2017) ? 3829 - 3833
DOI: 10.1002/ejic.201700684
Atomic positions from: ICSD #259331

Parent space group (paramagnetic phase): Pmmn (#59)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 228 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
3.9908(5) 9.648(1) 6.5308(8) 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' (#59.411) (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' (8.5.28)
    [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\|
Fe1	Fe	0.25000	0.5865(4)	0.3801(5)	4	0,m_y,m_z	0.0	3.45(6)	-0.2(1)	3.46

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.25000	0.58650	0.38010	0,m_y,m_z	3.45000	-0.20000
2	0.75000	0.41350	0.61990	0,-m_y,-m_z	-3.45000	0.20000
3	0.75000	0.08650	0.61990	0,m_y,-m_z	3.45000	0.20000
4	0.25000	0.91350	0.38010	0,-m_y,m_z	-3.45000	-0.20000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1-	1	1	primary	2

Comments:

NPD
The negative sign of the z component of the Fe1 spin has been inferred from a figure in the paper. It is not specified in the report.

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

SrFe2Se2O (#0.761)

SrFe₂Se₂O (#0.761)