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,-y,-z,+1	{ -1 \| 0 }
3	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Zn1	Zn	0.50000	0.00000	0.00000	0.87	2
Zn2	Zn	0.00000	0.50000	0.00000	0.13	2
La1	La	0.50810	0.55020	0.25080	1.	4
O1	O	0.20300	0.21300	0.95180	1.	4
O2	O	0.29500	0.69810	0.96000	1.	4
O3	O	0.41270	0.97920	0.25100	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	0.40300	0.77300
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	-0.40300	0.77300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	0.00000	0.30000	0.82000
2	0.50000	0.00000	0.50000	m_x,-m_y,m_z	0.00000	-0.30000	0.82000

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

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

Atom	x	y	z
1	0.50810	0.55020	0.25080
2	0.49190	0.44980	0.74920
3	0.99190	0.05020	0.24920
4	0.00810	0.94980	0.75080

Atom	x	y	z
1	0.20300	0.21300	0.95180
2	0.79700	0.78700	0.04820
3	0.29700	0.71300	0.54820
4	0.70300	0.28700	0.45180

Atom	x	y	z
1	0.29500	0.69810	0.96000
2	0.70500	0.30190	0.04000
3	0.20500	0.19810	0.54000
4	0.79500	0.80190	0.46000

Atom	x	y	z
1	0.41270	0.97920	0.25100
2	0.58730	0.02080	0.74900
3	0.08730	0.47920	0.24900
4	0.91270	0.52080	0.75100

Reference: H. Guo, C. Ritter, Y. Su, A. C. Komarek, J. S. Gardner, PHYSICAL REVIEW B (2021) 103 L060402
DOI: 10.1103/PhysRevB.103.L060402
Atomic positions from: ICSD #81885

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: 12 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
5.58790 5.69810 7.92990 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' (#14.79) (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' (5.5.16)
    [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\|
Ir2	Ir	0.50000	0.00000	0.00000	0.13	2	m_x,m_y,m_z	0.0	0.403(7)	0.773(8)	0.87
Ir1	Ir	0.00000	0.50000	0.00000	0.87	2	m_x,m_y,m_z	0.0	0.30(5)	0.82(5)	0.87

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	0.40300	0.77300
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	-0.40300	0.77300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	0.00000	0.30000	0.82000
2	0.50000	0.00000	0.50000	m_x,-m_y,m_z	0.00000	-0.30000	0.82000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	6

Comments:

NPD
Non-standard parent setting P2_1/n
Position structure of oxygens and cell parameters are not given. Here are used those of a model at 2K from another study, retrieved from the ICSD.
The moment magnitudes in both Ir sites where forced to be equal.
In the Figures shown here, in contrast with that in the original paper, the Ir moment magnitudes at the two independent Ir sites is not scaled according to the partial Ir occupancies of the sites.
FM on the plane ac

Comments (symmetry):

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

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

La2ZnIrO6 (#0.876)

La₂ZnIrO₆ (#0.876)