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+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
3	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }
(1/2,1/2,0) + set click here to show and hide
5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
8	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
K1	K	0.00000	0.35000	0.25000	4
S1	S	0.19800	0.11500	0.12200	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.99900	0.25000	m_x,0,m_z	0.85000	0.00000	-1.47000
2	0.00000	0.00100	0.75000	-m_x,0,-m_z	-0.85000	0.00000	1.47000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.49900	0.25000	m_x,0,m_z	0.85000	0.00000	-1.47000
4	0.50000	0.50100	0.75000	-m_x,0,-m_z	-0.85000	0.00000	1.47000

Atom	x	y	z
1	0.00000	0.35000	0.25000
2	0.00000	0.65000	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.85000	0.25000
4	0.50000	0.15000	0.75000

Atom	x	y	z
1	0.19800	0.11500	0.12200
2	0.19800	0.88500	0.62200
3	0.80200	0.11500	0.37800
4	0.80200	0.88500	0.87800
(1/2,1/2,0) + set click here to show and hide
5	0.69800	0.61500	0.12200
6	0.69800	0.38500	0.62200
7	0.30200	0.61500	0.37800
8	0.30200	0.38500	0.87800

Reference: W. Bronger, A. Kyas, P. Muller, JOURNAL OF SOLID STATE CHEMISTRY (1987) 70 262 - 270
DOI: 10.1016/0022-4596(87)90065-X
Atomic positions from: ICSD #202383

Parent space group (paramagnetic phase): C2/c (#15)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 250 K
Experiment Temperature: 11 K

Lattice parameters of the magnetic unit cell:
7.02800 11.20100 5.38800 90.00 113.30 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c (#15.87) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m (5.3.14)
    [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\|
Fe1	Fe	0.00000	0.99900	0.25000	4	m_x,0,m_z	0.85(21)	0.0	-1.47(17)	1.97

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.99900	0.25000	m_x,0,m_z	0.85000	0.00000	-1.47000
2	0.00000	0.00100	0.75000	-m_x,0,-m_z	-0.85000	0.00000	1.47000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.49900	0.25000	m_x,0,m_z	0.85000	0.00000	-1.47000
4	0.50000	0.50100	0.75000	-m_x,0,-m_z	-0.85000	0.00000	1.47000

[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	2

Comments:

Comments (symmetry):

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

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

KFeS2 (#0.633)

KFeS₂ (#0.633)