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

Label	Atom type	x	y	z	Multiplicity
Cs1	Cs	0.37930	0.21420	0.75000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.87470	0.24720	0.15944	m_x,m_y,m_z	0.02500	-0.25600
2	0.37470	0.25280	0.34056	m_x,-m_y,-m_z	0.02500	0.25600
3	0.12530	0.75280	0.65944	-m_x,-m_y,m_z	-0.02500	0.25600
4	0.62530	0.74720	0.84056	-m_x,m_y,-m_z	-0.02500	-0.25600
5	0.12530	0.75280	0.84056	-m_x,-m_y,-m_z	-0.02500	0.25600
6	0.62530	0.74720	0.65944	-m_x,m_y,m_z	-0.02500	-0.25600
7	0.87470	0.24720	0.34056	m_x,m_y,-m_z	0.02500	-0.25600
8	0.37470	0.25280	0.15944	m_x,-m_y,m_z	0.02500	0.25600

Atom	x	y	z
1	0.37930	0.21420	0.75000
2	0.87930	0.28580	0.75000
3	0.62070	0.78580	0.25000
4	0.12070	0.71420	0.25000

Reference: R. A. Ewings, M. Reehuis, F. Orlandi, P. Manuel, D. D. Khalyavin, A. S. Gibbs, A. D. Fortes, A. Hoser, A. J. Princep, M. Jansen, PHYSICAL REVIEW B (2023) 108 174412
DOI: 10.1103/PhysRevB.108.174412
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnam (#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: 10 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
8.72710 4.39760 7.33860 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'a'm' (#62.449) (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'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\|
O1	O	0.87470	0.24720	0.15944	8	m_x,m_y,m_z	0.025	-0.256	0.0	0.26

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.87470	0.24720	0.15944	m_x,m_y,m_z	0.02500	-0.25600
2	0.37470	0.25280	0.34056	m_x,-m_y,-m_z	0.02500	0.25600
3	0.12530	0.75280	0.65944	-m_x,-m_y,m_z	-0.02500	0.25600
4	0.62530	0.74720	0.84056	-m_x,m_y,-m_z	-0.02500	-0.25600
5	0.12530	0.75280	0.84056	-m_x,-m_y,-m_z	-0.02500	0.25600
6	0.62530	0.74720	0.65944	-m_x,m_y,m_z	-0.02500	-0.25600
7	0.87470	0.24720	0.34056	m_x,m_y,-m_z	0.02500	-0.25600
8	0.37470	0.25280	0.15944	m_x,-m_y,m_z	0.02500	0.25600

[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
Position structure from a measurement at 10K
Non-standard Pnam parent setting
The magnetic moments were located at the mass centers of the O2- units and the form factor for s=1/2 O2- ions was used in the fit.
Here, due to format restrictions, the reported for these O2- ions have been halbed and located at each of the reported positions of the oxygen atoms.
The pairs of oxygens forming the O2- ions, are forced by symmetry to have opposite z moments components.

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

CsO2 (#0.1004)

CsO₂ (#0.1004)