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
Tl1	Tl	0.01480	0.04810	0.75360	1.	4
Ni1	Ni	0.50000	0.00000	0.00000	0.15	2
Mn2	Mn	0.50000	0.00000	0.50000	0.15	2
O1	O	0.89110	0.44840	0.74340	1.	4
O2	O	0.31300	0.29450	0.94200	1.	4
O3	O	0.70760	0.69430	0.43930	1.	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.00000	1.51000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	1.51000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.00000	0.99000	0.00000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	0.00000	0.99000	0.00000

Atom	x	y	z
1	0.01480	0.04810	0.75360
2	0.48520	0.54810	0.74640
3	0.98520	0.95190	0.24640
4	0.51480	0.45190	0.25360

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

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

Atom	x	y	z
1	0.89110	0.44840	0.74340
2	0.60890	0.94840	0.75660
3	0.10890	0.55160	0.25660
4	0.39110	0.05160	0.24340

Atom	x	y	z
1	0.31300	0.29450	0.94200
2	0.18700	0.79450	0.55800
3	0.68700	0.70550	0.05800
4	0.81300	0.20550	0.44200

Atom	x	y	z
1	0.70760	0.69430	0.43930
2	0.79240	0.19430	0.06070
3	0.29240	0.30570	0.56070
4	0.20760	0.80570	0.93930

Reference: L. Ding, D.D. Khalyavin, P. Manuel, J. Blake, F. Orlandi, W. Yi and A.A. Belik, Acta Materialia (2019) 173 20-26.
DOI: 10.1016/j.actamat.2019.04.044
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#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: 80 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.27090 5.38750 7.67020 90.00 90.01 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\|
Mn1	Mn	0.50000	0.00000	0.00000	0.85	2	m_x,m_y,m_z	0.0	1.51(4)	0.0	1.51
Ni2	Ni	0.50000	0.00000	0.50000	0.85	2	m_x,m_y,m_z	0.0	0.99(5)	0.0	0.99

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.00000	1.51000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	1.51000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.00000	0.99000	0.00000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	0.00000	0.99000	0.00000

[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
Parent space group and MSG in non-standard setting P2_1/n

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possiblle)
1-dim irrep primary
Ferromagnetic along b

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https://www.cryst.ehu.es

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Tl2NiMnO6 (#0.291)

Tl₂NiMnO₆ (#0.291)