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 }
3	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
4	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	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
La	La	0.01200	0.05190	0.25220	0.5	4
O1	O	0.29190	0.28840	0.04840	1	4
O2	O	0.29080	0.29380	0.46260	1	4
O3	O	0.58720	0.97990	0.24010	1	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.70000	0.00000	0.60000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.70000	0.00000	0.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.70000	0.00000	0.60000
2	0.50000	0.00000	0.50000	m_x,-m_y,m_z	1.70000	0.00000	0.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.01200	0.05190	0.25220	m_x,m_y,m_z	1.50000	2.04000
2	0.98800	0.94810	0.74780	m_x,m_y,m_z	1.50000	2.04000
3	0.48800	0.55190	0.24780	m_x,-m_y,m_z	1.50000	-2.04000
4	0.51200	0.44810	0.75220	m_x,-m_y,m_z	1.50000	-2.04000

Atom	x	y	z
1	0.01200	0.05190	0.25220
2	0.98800	0.94810	0.74780
3	0.48800	0.55190	0.24780
4	0.51200	0.44810	0.75220

Atom	x	y	z
1	0.29190	0.28840	0.04840
2	0.70810	0.71160	0.95160
3	0.20810	0.78840	0.45160
4	0.79190	0.21160	0.54840

Atom	x	y	z
1	0.29080	0.29380	0.46260
2	0.70920	0.70620	0.53740
3	0.20920	0.79380	0.03740
4	0.79080	0.20620	0.96260

Atom	x	y	z
1	0.58720	0.97990	0.24010
2	0.41280	0.02010	0.75990
3	0.91280	0.47990	0.25990
4	0.08720	0.52010	0.74010

Reference: J.L. Garcia-Mumoz, X. Zhang, G. Subias, J. Blasco, Acta Cryst. B (2024) 80 665 - 675
DOI: 10.1107/S2052520624009454
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 30 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.43301 5.55457 7.69265 90.00 89.97 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co	Co	0.50000	0.00000	0.00000	1	2	m_x,m_y,m_z	1.7(1)	0.0	0.6(1)	1.80
Mn	Mn	0.00000	0.50000	0.00000	1	2	m_x,m_y,m_z	1.7(1)	0.0	0.6(1)	1.80
Tb	Tb	0.01200	0.05190	0.25220	0.5	4	m_x,m_y,m_z	1.5(1)	2.04(8)	0.0	2.53

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.70000	0.00000	0.60000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.70000	0.00000	0.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	1.70000	0.00000	0.60000
2	0.50000	0.00000	0.50000	m_x,-m_y,m_z	1.70000	0.00000	0.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.01200	0.05190	0.25220	m_x,m_y,m_z	1.50000	2.04000
2	0.98800	0.94810	0.74780	m_x,m_y,m_z	1.50000	2.04000
3	0.48800	0.55190	0.24780	m_x,-m_y,m_z	1.50000	-2.04000
4	0.51200	0.44810	0.75220	m_x,-m_y,m_z	1.50000	-2.04000

[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	9

Comments:

NPD
Non-standard parent setting: P2_1/n
The refined Co/Mn occupancies in the sample give a degree of order of 58% at the B-sublattices.
Structural and magnetic refinements reported earlier in J. Phys.: Condens. Matter 26 (2014) 386001
Structural and magnetic refinements performed at 2K
The moments of the Mn and Co sites have been constrained to be equal in the refinement
FM ordering of Co2+/Mn4+ moments below TC=150 K. Tb moments order at TN=30K (FxCy)
FM coupling along the x-direction of 3d and 4f sublattices

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim active irrep: equivalent to the MSG assignment
Non-polar symmetry. Type II multiferroicity is not possible, in contradiction with some previous publications.

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

LaTbMnCoO6 (#0.1108)

LaTbMnCoO₆ (#0.1108)