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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
P1	P	0.00000	0.00000	0.44430	6
Se1_1	Se	0.33050	0.99840	0.08180	6
Se1_2	Se	0.00160	0.33210	0.08180	6
Se1_3	Se	0.66790	0.66950	0.08180	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.16610	m_x,m_y,m_z	4.74000	0.00000	0.00000
2	0.00000	0.00000	0.83390	-m_x,-m_y,-m_z	-4.74000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.83277	m_x,m_y,m_z	4.74000	0.00000	0.00000
4	0.33333	0.66667	0.50057	-m_x,-m_y,-m_z	-4.74000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.49943	m_x,m_y,m_z	4.74000	0.00000	0.00000
6	0.66667	0.33333	0.16723	-m_x,-m_y,-m_z	-4.74000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.44430
2	0.00000	0.00000	0.55570
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.11097
4	0.33333	0.66667	0.22237
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.77763
6	0.66667	0.33333	0.88903

Atom	x	y	z
1	0.33050	0.99840	0.08180
2	0.66950	0.00160	0.91820
(1/3,2/3,2/3) + set click here to show and hide
3	0.66383	0.66507	0.74847
4	0.00283	0.66827	0.58487
(2/3,1/3,1/3) + set click here to show and hide
5	0.99717	0.33173	0.41513
6	0.33617	0.33493	0.25153

Atom	x	y	z
1	0.00160	0.33210	0.08180
2	0.99840	0.66790	0.91820
(1/3,2/3,2/3) + set click here to show and hide
3	0.33493	0.99877	0.74847
4	0.33173	0.33457	0.58487
(2/3,1/3,1/3) + set click here to show and hide
5	0.66827	0.66543	0.41513
6	0.66507	0.00123	0.25153

Atom	x	y	z
1	0.66790	0.66950	0.08180
2	0.33210	0.33050	0.91820
(1/3,2/3,2/3) + set click here to show and hide
3	0.00123	0.33617	0.74847
4	0.66543	0.99717	0.58487
(2/3,1/3,1/3) + set click here to show and hide
5	0.33457	0.00283	0.41513
6	0.99877	0.66383	0.25153

Reference: A. Wiedenmann, J. Rossat-Mignod, A. Louisy, R. Brec and J. Rouxel, Solid State Communications (1981) 40 1067-1072.
DOI: 10.1016/0038-1098(81)90253-2
Atomic positions from: ICSD #54140

Parent space group (paramagnetic phase): R-3 (#148)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 74 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
6.38700 6.38700 19.99600 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1' (#2.6) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (2/3a+1/3b+1/3c,1/3a+2/3b-1/3c,-1/3a+1/3b+1/3c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1' (2.3.5)
    [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\|
Mn1	Mn	0.00000	0.00000	0.16610	6	m_x,m_y,m_z	4.74	0.0	0.0	4.74

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.16610	m_x,m_y,m_z	4.74000	0.00000	0.00000
2	0.00000	0.00000	0.83390	-m_x,-m_y,-m_z	-4.74000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.83277	m_x,m_y,m_z	4.74000	0.00000	0.00000
4	0.33333	0.66667	0.50057	-m_x,-m_y,-m_z	-4.74000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.49943	m_x,m_y,m_z	4.74000	0.00000	0.00000
6	0.66667	0.33333	0.16723	-m_x,-m_y,-m_z	-4.74000	0.00000	0.00000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM2-GM3-	2	2	general	primary	3

Comments:

NPD
Direction of the spins on the ab plane is not determined. Here the x direction has been taken arbitrarily.

Comments (symmetry):

2-dim physically irreducible irrep active
Collinearity is symmetry-forced.
Insulator. Linear magnetoelectric response is symmetry allowed.

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

MnPSe3 (#0.180)

MnPSe₃ (#0.180)