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
I1	I	0.19915	0.28113	0.97889	4
I2	I	0.28009	0.79933	0.97209	4
I3	I	0.05271	0.99796	0.23758	4
K1	K	0.98450	0.45500	0.25106	4

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	2.20000	0.00000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.20000	0.00000	0.00000

Atom	x	y	z
1	0.19915	0.28113	0.97889
2	0.30085	0.78113	0.52111
3	0.80085	0.71887	0.02111
4	0.69915	0.21887	0.47889

Atom	x	y	z
1	0.28009	0.79933	0.97209
2	0.21991	0.29933	0.52791
3	0.71991	0.20067	0.02791
4	0.78009	0.70067	0.47209

Atom	x	y	z
1	0.05271	0.99796	0.23758
2	0.44729	0.49796	0.26242
3	0.94729	0.00204	0.76242
4	0.55271	0.50204	0.73758

Atom	x	y	z
1	0.98450	0.45500	0.25106
2	0.51550	0.95500	0.24894
3	0.01550	0.54500	0.74894
4	0.48450	0.04500	0.75106

Reference: X. Gui, S. Calder, H. Cao, T. Yu, W. Xie et al., J. Phys. Chem. C (2019) 123 1645 - 1652
DOI: 10.1021/acs.jpcc.8b1137
Atomic positions from: ICSD #235193

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: 24 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.84400 7.89600 11.36300 90.00 90.35 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\|
Re1	Re	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	2.2(1)	0.0	0.0	2.20

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	2.20000	0.00000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.20000	0.00000	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
Position structure from a determination at 299K
Reference parent structure in non-standard setting P21/n

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep as primary
weak FM 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

K2ReI6 (#0.434)

K₂ReI₆ (#0.434)