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	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
(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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
7	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
8	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	2₀₁₀
3	-x,-y,-z,-1	-1'
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
K1	K	0.00000	0.362(4)	0.25000	4
Se1	Se	0.169(3)	0.108(1)	0.110(3)	8

Atom	x	y	z
1	0.00000	0.36200	0.25000
2	0.00000	0.63800	0.75000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.86200	0.25000
4	0.50000	0.13800	0.75000

Atom	x	y	z
1	0.16900	0.10800	0.11000
2	0.83100	0.10800	0.39000
3	0.83100	0.89200	0.89000
4	0.16900	0.89200	0.61000
(1/2,1/2,0) + set click here to show and hide
5	0.66900	0.60800	0.11000
6	0.33100	0.60800	0.39000
7	0.33100	0.39200	0.89000
8	0.66900	0.39200	0.61000

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: same reference

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

Transition Temperature: 310(1) K
Experiment Temperature: 15 K

Lattice parameters of the magnetic unit cell:
7.278(2) 11.611(4) 5.6lS(2) 90.00 113.7(1) 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2/c' (#15.88) (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' (5.4.15)
    [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	-0.017(2)	0.25000	1	0,m_y,0	0.0	3.0(2)	0.0	3.00

[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	1

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

KFeSe2 (#0.637)

KFeSe₂ (#0.637)