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+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
3	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	-x,-y,z,-1	2'₀₀₁
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
As1	As	0.25000	0.25000	0.67200	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	0.25000	0.25000	0.12870	m_x,m_y,0	0.70000	0.30000	0.00000
2	0.75000	0.75000	0.87130	-m_x,-m_y,0	-0.70000	-0.30000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.50000	m_x,m_y,0	-3.32000	0.00000	0.00000
2	0.25000	0.75000	0.50000	-m_x,-m_y,0	3.32000	0.00000	0.00000

Atom	x	y	z
1	0.25000	0.25000	0.67200
2	0.75000	0.75000	0.32800

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

Reference: Q. Zhang, W. Tian, S.G. Peterson, K.W. Dennis and D. Vaknin, Physical Review B (2015) 91 064418.
DOI: 10.1103/physrevb.91.064418
Atomic positions from: ICSD #195499

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

Transition Temperature: 7 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
4.08370 4.08370 8.95670 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2'/c (#13.67) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,c,a-b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m (5.3.14)
    [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\|
Ce1	Ce	0.25000	0.25000	0.12870	2	m_x,m_y,0	0.7	0.3	0.0	0.76
Mn1	Mn	0.75000	0.25000	0.50000	2	m_x,m_y,0	-3.32	0.0	0.0	3.32

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.12870	m_x,m_y,0	0.70000	0.30000	0.00000
2	0.75000	0.75000	0.87130	-m_x,-m_y,0	-0.70000	-0.30000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.50000	m_x,m_y,0	-3.32000	0.00000	0.00000
2	0.25000	0.75000	0.50000	-m_x,-m_y,0	3.32000	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	general	primary	4

Comments:

NPD
Above 2K Mn and Ce spins are collinear, corresponding to a special direction of the order parameter for the same active irrep, with a higher symmetry (see #0.187). Above 35K only Mn spins are ordered along c (see #0.186).

Comments (symmetry):

2-dim irrep active
Non-collinear structure
Absolute spin direction on the ab plane cannot be determined; the direction of the Mn spin is arbitrarily fixed. Only the relative orientation of the Ce and Mn spins can be determined (approximately 20 degrees)

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

CeMnAsO (#0.188)