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+1/3,y+2/3,z+1/6,-1	{ m'₁₀₀ \| 1/3 2/3 1/6 }
(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+y+2/3,y+1/3,z+5/6,-1	{ m'₁₀₀ \| 2/3 1/3 5/6 }
(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+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x+y,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Ti1	Ti	0.00000	0.00000	0.00000	6
O1_1	O	0.06020	0.33700	0.06800	6
O1_2	O	0.66300	0.72320	0.06800	6
O1_3	O	0.27680	0.93980	0.06800	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.28400	m_x,m_y,m_z	3.90000	0.00000	0.00000
2	0.33333	0.66667	0.45067	-m_x+m_y,m_y,m_z	-3.90000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.95067	m_x,m_y,m_z	3.90000	0.00000	0.00000
4	0.66667	0.33333	0.11733	-m_x+m_y,m_y,m_z	-3.90000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.61733	m_x,m_y,m_z	3.90000	0.00000	0.00000
6	0.00000	0.00000	0.78400	-m_x+m_y,m_y,m_z	-3.90000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.33333	0.66667	0.16667
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667
4	0.66667	0.33333	0.83333
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333
6	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.06020	0.33700	0.06800
2	0.61013	0.00367	0.23467
(1/3,2/3,2/3) + set click here to show and hide
3	0.39353	0.00367	0.73467
4	0.94347	0.67033	0.90133
(2/3,1/3,1/3) + set click here to show and hide
5	0.72687	0.67033	0.40133
6	0.27680	0.33700	0.56800

Atom	x	y	z
1	0.66300	0.72320	0.06800
2	0.39353	0.38987	0.23467
(1/3,2/3,2/3) + set click here to show and hide
3	0.99633	0.38987	0.73467
4	0.72687	0.05653	0.90133
(2/3,1/3,1/3) + set click here to show and hide
5	0.32967	0.05653	0.40133
6	0.06020	0.72320	0.56800

Atom	x	y	z
1	0.27680	0.93980	0.06800
2	0.99633	0.60647	0.23467
(1/3,2/3,2/3) + set click here to show and hide
3	0.61013	0.60647	0.73467
4	0.32967	0.27313	0.90133
(2/3,1/3,1/3) + set click here to show and hide
5	0.94347	0.27313	0.40133
6	0.66300	0.93980	0.56800

Reference: A.M. Arevalo-Lopez and J.P. Attfield, Physical Review B (2013) 88.
DOI: 10.1103/physrevb.88.104416
Atomic positions from: same reference

Parent space group (paramagnetic phase): R3c (#161)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 28 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.18780 5.18780 13.67910 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cc' (#9.39) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-1/3a-2/3b-2/3c,a,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m' (4.3.11)
    [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	0.28400	6	m_x,m_y,m_z	3.9(1)	0.0	0.0	3.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.28400	m_x,m_y,m_z	3.90000	0.00000	0.00000
2	0.33333	0.66667	0.45067	-m_x+m_y,m_y,m_z	-3.90000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.95067	m_x,m_y,m_z	3.90000	0.00000	0.00000
4	0.66667	0.33333	0.11733	-m_x+m_y,m_y,m_z	-3.90000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.61733	m_x,m_y,m_z	3.90000	0.00000	0.00000
6	0.00000	0.00000	0.78400	-m_x+m_y,m_y,m_z	-3.90000	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
mGM3	2	2	special	primary
mGM2	1	1		secondary

Comments:

NPD
a weak FM component along (1,2,0) direction of 0.0014 muB is reported, but symmetry also allows a FM component along z, belonging to a secondary irrep.
Parent phase polar and pseudosymmetric for R-3c. Possibly ferroelectric.
Multiferroic.

Comments (symmetry):

a secondary 1-dim irrep mGM2 (FM along z) is symmetry allowed.

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

MnTiO3 (#0.50)

MnTiO₃ (#0.50)