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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1	Sr	0.00000	0.4930(8)	0.25000	1.	4
O1	O	0.2344(3)	0.2599(3)	0.9746(1)	1.	4
O2	O	0.5508(2)	0.50000	0.7472(1)	1.	4
O3	O	0.7401(3)	0.2344(3)	0.0254(1)	1.	4
Mg1	Mg	0.00000	0.00000	0.50000	0.1	2
Te1	Te	0.00000	0.00000	0.00000	1.	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.23000	0.00000	1.34000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-1.23000	0.00000	-1.34000

Atom	x	y	z
1	0.00000	0.49300	0.25000
2	0.50000	0.99300	0.25000
3	0.00000	0.50700	0.75000
4	0.50000	0.00700	0.75000

Atom	x	y	z
1	0.23440	0.25990	0.97460
2	0.26560	0.75990	0.52540
3	0.76560	0.74010	0.02540
4	0.73440	0.24010	0.47460

Atom	x	y	z
1	0.55080	0.50000	0.74720
2	0.94920	0.00000	0.75280
3	0.44920	0.50000	0.25280
4	0.05080	0.00000	0.24720

Atom	x	y	z
1	0.74010	0.23440	0.02540
2	0.75990	0.73440	0.47460
3	0.25990	0.76560	0.97460
4	0.24010	0.26560	0.52540

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000

Reference: B. Orayech, L. Ortega-San-Martin, I. Urcelay-Olabarria, L. Lezama, T. Rojo, M. I. Arriortua, J. M. Igartua, Dalton Trans. (2016) 45 14378 - 14393
DOI: 10.1039/c6dt02473d
Atomic positions from: ICSD #241466

Parent space group (paramagnetic phase): P2₁/n (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 29 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.6052(1) 5.5667(1) 7.8718(1) 90.00 89.955(4) 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.50000	0.9	2	m_x,m_y,m_z	1.23(8)	0.0	1.34(7)	1.82

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.23000	0.00000	1.34000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-1.23000	0.00000	-1.34000

[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	3

Comments:

NPD
Non-standard parent setting P12_1/n1 of the parent space group
The relative sign of the mx and mz components of the Ni moment could not be determined. Both values give a similar fit. Here one of the two possibilities is arbitrarily chosen.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
FM along b

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

Sr2Ni0.9Mg0.1TeO6 (#0.935)

Sr₂Ni_0.9Mg_0.1TeO₆ (#0.935)