MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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	{ 2₀₁₀ \| 1/2 1/2 0 }
3	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
4	x,-y,-z+1/2,+1	{ 2₁₀₀ \| 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,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
8	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 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	2₀₀₁
4	x,-y,-z,+1	2₁₀₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,z,-1	2'₀₀₁
8	x,-y,-z,-1	2'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	0.00000	0.00000	0.00000	4
Nb2	Nb	0.16667	0.50000	0.99440	8
S1_1	S	0.16610	0.83480	0.36940	8
S1_2	S	0.99955	0.33175	0.36940	8
S1_3	S	0.83435	0.83345	0.36940	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.50000	0.25000	m_x,0,0	2.60000	0.00000	0.00000
2	0.33333	0.00000	0.75000	-m_x,0,0	-2.60000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.66667	0.00000	0.25000	-m_x,0,0	-2.60000	0.00000	0.00000
4	0.83333	0.50000	0.75000	m_x,0,0	2.60000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000
4	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.16667	0.50000	0.99440
2	0.33333	0.00000	0.00560
3	0.33333	0.00000	0.49440
4	0.16667	0.50000	0.50560
(1/2,1/2,0)' + set click here to show and hide
5	0.66667	0.00000	0.99440
6	0.83333	0.50000	0.00560
7	0.83333	0.50000	0.49440
8	0.66667	0.00000	0.50560

Atom	x	y	z
1	0.16610	0.83480	0.36940
2	0.33390	0.33480	0.63060
3	0.33390	0.66520	0.86940
4	0.16610	0.16520	0.13060
(1/2,1/2,0)' + set click here to show and hide
5	0.66610	0.33480	0.36940
6	0.83390	0.83480	0.63060
7	0.83390	0.16520	0.86940
8	0.66610	0.66520	0.13060

Atom	x	y	z
1	0.99955	0.33175	0.36940
2	0.50045	0.83175	0.63060
3	0.50045	0.16825	0.86940
4	0.99955	0.66825	0.13060
(1/2,1/2,0)' + set click here to show and hide
5	0.49955	0.83175	0.36940
6	0.00045	0.33175	0.63060
7	0.00045	0.66825	0.86940
8	0.49955	0.16825	0.13060

Atom	x	y	z
1	0.83435	0.83345	0.36940
2	0.66565	0.33345	0.63060
3	0.66565	0.66655	0.86940
4	0.83435	0.16655	0.13060
(1/2,1/2,0)' + set click here to show and hide
5	0.33435	0.33345	0.36940
6	0.16565	0.83345	0.63060
7	0.16565	0.16655	0.86940
8	0.33435	0.66655	0.13060

Reference: S.S.P. Parkin, E.A. Marseglia and P.J. Brown, Journal of Physics C: Solid State Physics (1983) 16 2765-2778.
DOI: 10.1088/0022-3719/16/14/016
Atomic positions from: ICSD #53016

Parent space group (paramagnetic phase): P6₃22 (#182)
Propagation vector: k1 (1/2, 0, 0)

Transition Temperature: 25 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
9.95760 5.74900 11.88600 90.00 90.00 90.00
Transformation from parent structure: (2a+b,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_B2₁2₁2 (#18.22) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;1/4,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 222.1' (6.2.18)
    [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\|
Co1	Co	0.16667	0.50000	0.25000	4	m_x,0,0	2.60(5)	0.0	0.0	2.60

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.50000	0.25000	m_x,0,0	2.60000	0.00000	0.00000
2	0.33333	0.00000	0.75000	-m_x,0,0	-2.60000	0.00000	0.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.66667	0.00000	0.25000	-m_x,0,0	-2.60000	0.00000	0.00000
4	0.83333	0.50000	0.75000	m_x,0,0	2.60000	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
mM4	1	3	primary	1

Comments:

NSD
Position structure from a dtermination at room temperature
Modulus of the Co moment: 2.60(5)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim small irrep primary (irrep star has three vectors)
Altermative multi-k models are not discussed in the original reference
The orientation on the spins on the ab plane could not be determined from the data. Here we have assumed one of the two possible physically distinct orientations that have maximal symmetry. Another orientation of maximal symmetry corresponds to a second MSG of the same type, which forces the spin directions along b.

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

CoNb3S6 (#1.349)

CoNb₃S₆ (#1.349)