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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x+1/2,y,z,+1	{ m₁₀₀ \| 1/2 0 0 }
4	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
5	x+1/2,-y,-z,-1	{ 2'₁₀₀ \| 1/2 0 0 }
6	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
As1	As	0.25000	0.25000	0.6737(1)	2
O1	O	0.75000	0.25000	0.00000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.50000	m_x,0,0	3.72000	0.00000	0.00000
2	0.25000	0.75000	0.50000	-m_x,0,0	-3.72000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.12991	m_x,0,0	1.94000	0.00000	0.00000
2	0.75000	0.75000	0.87009	-m_x,0,0	-1.94000	0.00000	0.00000

Atom	x	y	z
1	0.25000	0.25000	0.67370
2	0.75000	0.75000	0.32630

Atom	x	y	z
1	0.75000	0.25000	0.00000
2	0.25000	0.75000	0.00000

Reference: A. Marcinkova, T. C. Hansen, C. Curfs, S. Margadonna, J. W. G. Bos, PHYSICAL REVIEW B (2010) 82 174438
DOI: 10.1103/PhysRevB.82.174438
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 23 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
4.04446(1) 4.04446 8.87383(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'mn (#59.407) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,-a,c;1/2,0,0)
    [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\|
Mn1	Mn	0.75000	0.25000	0.50000	2	m_x,0,0	3.72(1)	0.0	0.0	3.72
Nd1	Nd	0.25000	0.25000	0.12991(5)	2	m_x,0,0	1.94(1)	0.0	0.0	1.94

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.50000	m_x,0,0	3.72000	0.00000	0.00000
2	0.25000	0.75000	0.50000	-m_x,0,0	-3.72000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.12991	m_x,0,0	1.94000	0.00000	0.00000
2	0.75000	0.75000	0.87009	-m_x,0,0	-1.94000	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
mGM5-	2	2	special	primary	2

Comments:

NPD
Position structure from a determination at 4K
Above 23K up to 359K, phase with only Mn moments ordered along c and a different MSG (see entry #0.620)
The direction of the moments on the basal plane is undetermined. A direction, which corresponds to a maximal symmetry has been chosen.
See entry #0.621 for a similar model of this phase, but with a significantly different Mn moment magnitude, and different transitions temperatures.

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
2-dim irrep along a special direction as primary

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

NdMnAsO (#0.622)