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	0.038	2
Ni2	Ni	0.00000	0.00000	0.00000	0.038	2
La1	La	0.99120	0.45560	0.25000	1.	4
O1	O	0.08340	0.01800	0.24970	1.	4
O2	O	0.20610	0.28000	0.95170	1.	4
O3	O	0.28650	0.80080	0.96150	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	1.25000	0.00000	0.80000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-1.25000	0.00000	-0.80000

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	0.29000	0.00000	-0.60000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-0.29000	0.00000	0.60000

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	0.99120	0.45560	0.25000
2	0.50880	0.95560	0.25000
3	0.00880	0.54440	0.75000
4	0.49120	0.04440	0.75000

Atom	x	y	z
1	0.08340	0.01800	0.24970
2	0.41660	0.51800	0.25030
3	0.91660	0.98200	0.75030
4	0.58340	0.48200	0.74970

Atom	x	y	z
1	0.20610	0.28000	0.95170
2	0.29390	0.78000	0.54830
3	0.79390	0.72000	0.04830
4	0.70610	0.22000	0.45170

Atom	x	y	z
1	0.28650	0.80080	0.96150
2	0.21350	0.30080	0.53850
3	0.71350	0.19920	0.03850
4	0.78650	0.69920	0.46150

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

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: 75 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
5.56660 5.63140 7.89310 90.00 90.04 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	0.962	2	m_x,m_y,m_z	1.25(12)	0.0	0.8(4)	1.48
Ir1	Ir	0.00000	0.00000	0.00000	0.962	2	m_x,m_y,m_z	0.29(13)	0.0	-0.6(5)	0.67

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	1.25000	0.00000	0.80000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-1.25000	0.00000	-0.80000

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	0.29000	0.00000	-0.60000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-0.29000	0.00000	0.60000

[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	6

Comments:

NPD
Non-standard parent setting P2_1/n
Position structure from a determination at room temperature
FM along b
Other works report a very different structure at this temperature range (see #1.661 and #1.662)

Comments (symmetry):

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

Bilbao Crystallographic Server
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

La2NiIrO6 (#0.864)

La₂NiIrO₆ (#0.864)