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+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Re1	Re	0.278(1)	0.25000	0.1343(6)	4
C1	C	0.043(2)	0.25000	0.256(1)	4
C2	C	0.675(2)	0.25000	0.550(1)	4

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.81600	0.25000	0.05410	0,m_y,0	8.17000
2	0.68400	0.75000	0.55410	0,-m_y,0	-8.17000
3	0.31600	0.25000	0.44590	0,m_y,0	8.17000
4	0.18400	0.75000	0.94590	0,-m_y,0	-8.17000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.46840	0.25000	0.78740	0,m_y,0	8.01000
2	0.03160	0.75000	0.28740	0,-m_y,0	-8.01000
3	0.96840	0.25000	0.71260	0,m_y,0	8.01000
4	0.53160	0.75000	0.21260	0,-m_y,0	-8.01000

Atom	x	y	z
1	0.27800	0.25000	0.13430
2	0.22200	0.75000	0.63430
3	0.77800	0.25000	0.36570
4	0.72200	0.75000	0.86570

Atom	x	y	z
1	0.04300	0.25000	0.25600
2	0.45700	0.75000	0.75600
3	0.54300	0.25000	0.24400
4	0.95700	0.75000	0.74400

Atom	x	y	z
1	0.67500	0.25000	0.55000
2	0.82500	0.75000	0.05000
3	0.17500	0.25000	0.95000
4	0.32500	0.75000	0.45000

Reference: M. Reehuis, J. Rodriguez-Carvajal, M. Danebrock and W. Jeitschko, Journal of Magnetism and Magnetic Materials (1995) 151 273-282.
DOI: 10.1016/0304-8853(95)00315-0
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 96(2) K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
6.5519(3) 5.1176(2) 9.8519(4) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma' (#62.445) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Tb1	Tb	0.816(1)	0.25000	0.0541(6)	4	0,m_y,0	0.0	8.17(5)	0.0	8.17
Tb2	Tb	0.4684(9)	0.25000	0.7874(6)	4	0,m_y,0	0.0	8.01(5)	0.0	8.01

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.81600	0.25000	0.05410	0,m_y,0	8.17000
2	0.68400	0.75000	0.55410	0,-m_y,0	-8.17000
3	0.31600	0.25000	0.44590	0,m_y,0	8.17000
4	0.18400	0.75000	0.94590	0,-m_y,0	-8.17000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.46840	0.25000	0.78740	0,m_y,0	8.01000
2	0.03160	0.75000	0.28740	0,-m_y,0	-8.01000
3	0.96840	0.25000	0.71260	0,m_y,0	8.01000
4	0.53160	0.75000	0.21260	0,-m_y,0	-8.01000

[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	2

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
An incorrect MSG is assigned in the original reference. The correct one is used here.

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

Tb2ReC2 (#0.346)

Tb₂ReC₂ (#0.346)