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	Multiplicity
O1	O	0.29740	0.31100	0.05090	4
O2	O	0.31840	0.29220	0.45000	4
O3	O	0.59780	0.96780	0.25970	4

Atom	x	y	z	Symmetry constraints on M
1	0.01770	0.06540	0.24940	m_x,m_y,m_z
2	0.98230	0.93460	0.75060	m_x,m_y,m_z
3	0.48230	0.56540	0.25060	m_x,-m_y,m_z
4	0.51770	0.43460	0.74940	m_x,-m_y,m_z

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	-0.56000	0.00000	2.73000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.56000	0.00000	2.73000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	-0.56000	0.00000	2.73000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-0.56000	0.00000	2.73000

Atom	x	y	z
1	0.29740	0.31100	0.05090
2	0.70260	0.68900	0.94910
3	0.20260	0.81100	0.44910
4	0.79740	0.18900	0.55090

Atom	x	y	z
1	0.31840	0.29220	0.45000
2	0.68160	0.70780	0.55000
3	0.18160	0.79220	0.05000
4	0.81840	0.20780	0.95000

Atom	x	y	z
1	0.59780	0.96780	0.25970
2	0.40220	0.03220	0.74030
3	0.90220	0.46780	0.24030
4	0.09780	0.53220	0.75970

Reference: J.L. Garcia-Munoz, 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: 98 K
Experiment Temperature: 15 K

Lattice parameters of the magnetic unit cell:
5.28242 5.56091 7.49263 90.00 89.873 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	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Tb	Tb	0.01770	0.06540	0.24940	4	m_x,m_y,m_z	0.0	0.0	0.00
Co	Co	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	-0.56(8)	2.73(2)	2.79
Mn	Mn	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	-0.56(8)	2.73(2)	2.79

Atom	x	y	z	Symmetry constraints on M
1	0.01770	0.06540	0.24940	m_x,m_y,m_z
2	0.98230	0.93460	0.75060	m_x,m_y,m_z
3	0.48230	0.56540	0.25060	m_x,-m_y,m_z
4	0.51770	0.43460	0.74940	m_x,-m_y,m_z

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	-0.56000	0.00000	2.73000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.56000	0.00000	2.73000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	-0.56000	0.00000	2.73000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-0.56000	0.00000	2.73000

[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
Positional structure from a room temperature determination
The moments of the Mn and Co sites have been constrained to be equal in the refinement
Short-ranged magnetic order of Tb moments observed at 2K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim active irrep: equivalent to the MSG assignment
Ferromagnetic
Non-polar symmetry. Type II multiferroicity is not possible.

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

Tb2MnCoO6 (#0.1110)

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