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, J. Phys. Chem. C (2019) 123 1645 - 1652
DOI: 10.1021/acs.jpcc.8b11371
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 90.350 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
Non-standard parent setting P2_1/n
Position structure from a determination at 299K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
The MSG assigned to the structure in the original reference is incorrect
A weak FM canting along an unspecified direction, beyond the resolution of the NPD experiment, is mentioned in the article. The MSG of the reported structure allows weak FM canting along b.

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

K2ReI6 (#0.553)

K₂ReI₆ (#0.553)