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	Multiplicity
Sr1	Sr	0.00000	0.4959(11)	0.25000	4
O1	O	0.2282(3)	0.2560(3)	0.9751(1)	4
O2	O	0.5499(2)	0.50000	0.7421(2)	4
O3	O	0.7440(3)	0.2282(3)	0.0249(1)	4
Te1	Te	0.00000	0.00000	0.00000	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	1.18000	0.00000	1.34000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-1.18000	0.00000	-1.34000

Atom	x	y	z
1	0.00000	0.49590	0.25000
2	0.50000	0.99590	0.25000
3	0.00000	0.50410	0.75000
4	0.50000	0.00410	0.75000

Atom	x	y	z
1	0.22820	0.25600	0.97510
2	0.27180	0.75600	0.52490
3	0.77180	0.74400	0.02490
4	0.72820	0.24400	0.47510

Atom	x	y	z
1	0.54990	0.50000	0.74210
2	0.95010	0.00000	0.75790
3	0.45010	0.50000	0.25790
4	0.04990	0.00000	0.24210

Atom	x	y	z
1	0.74400	0.22820	0.02490
2	0.75600	0.72820	0.47510
3	0.25600	0.77180	0.97510
4	0.24400	0.27180	0.52490

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: 35 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.6046(2) 5.5649(3) 7.8707(4) 90.00 89.958(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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.50000	2	m_x,m_y,m_z	1.18(7)	0.0	1.34(6)	1.79

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	1.18000	0.00000	1.34000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-1.18000	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

Sr2NiTeO6 (#0.934)

Sr₂NiTeO₆ (#0.934)