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
Ir2	Ir	0.00000	0.00000	0.50000	0.092	2
Ni2	Ni	0.00000	0.00000	0.00000	0.092	2
O1	O	0.08860	0.02860	0.24800	1.	4
O2	O	0.19600	0.28560	0.96080	1.	4
O3	O	0.29200	0.80340	0.94310	1.	4

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	0.00000	2.30000	0.00000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	0.00000	2.30000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.30000	0.00000	1.60000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-1.30000	0.00000	-1.60000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.98730	0.44250	0.25010	m_x,m_y,m_z	0.93000
2	0.51270	0.94250	0.24990	-m_x,m_y,-m_z	-0.93000
3	0.01270	0.55750	0.74990	m_x,m_y,m_z	0.93000
4	0.48730	0.05750	0.75010	-m_x,m_y,-m_z	-0.93000

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

Atom	x	y	z
1	0.08860	0.02860	0.24800
2	0.41140	0.52860	0.25200
3	0.91140	0.97140	0.75200
4	0.58860	0.47140	0.74800

Atom	x	y	z
1	0.19600	0.28560	0.96080
2	0.30400	0.78560	0.53920
3	0.80400	0.71440	0.03920
4	0.69600	0.21440	0.46080

Atom	x	y	z
1	0.29200	0.80340	0.94310
2	0.20800	0.30340	0.55690
3	0.70800	0.19660	0.05690
4	0.79200	0.69660	0.44310

Reference: P. Kayser, A. Munoz, J. L. Martinez, F. Fauth, M. T. Fernandez-Diaz, J. A. Alonso, Acta Materialia (2021) 207 116684
DOI: 10.1016/j.actamat.2021.116684
Atomic positions from: same reference

Parent space group (paramagnetic phase): 'P (#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: 103 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
5.47640 5.67940 7.80460 90.00 90.02 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	0.908	2	m_x,m_y,m_z	0.0	2.30(12)	0.0	2.30
Ir1	Ir	0.00000	0.00000	0.00000	0.908	2	m_x,m_y,m_z	1.3(2)	0.0	1.6(2)	2.06
Pr1	Pr	0.98730	0.44250	0.25010	1.	4	m_x,m_y,m_z	0.93(13)	0.0	0.0	0.93

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	0.00000	2.30000	0.00000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	0.00000	2.30000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.30000	0.00000	1.60000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-1.30000	0.00000	-1.60000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.98730	0.44250	0.25010	m_x,m_y,m_z	0.93000
2	0.51270	0.94250	0.24990	-m_x,m_y,-m_z	-0.93000
3	0.01270	0.55750	0.74990	m_x,m_y,m_z	0.93000
4	0.48730	0.05750	0.75010	-m_x,m_y,-m_z	-0.93000

[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	9

Comments:

NPD
Non-standard parent setting P2_1/n
Position structure from a determination at room temperature
FM along b
This model is claimed to be incorrect by other publications

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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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

Pr2NiIrO6 (#0.866)

Pr₂NiIrO₆ (#0.866)