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 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.00000	0.00000	0.00000	1
Sb1	Sb	0.33333	0.66667	0.24900	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.62210	m_x,m_y,m_z	-3.06000	0.00000	1.43000
2	0.66667	0.33333	0.37790	-m_x,-m_y,-m_z	3.06000	0.00000	-1.43000

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.24900
2	0.66667	0.33333	0.75100

Reference: C.A. Bridges, V.V. Krishnamurthy, S. Poulton, M.P. Paranthaman, B.C. Sales, C. Myers, S. Bobev, Journal of Magnetism and Magnetic Materials (2009) 321 3653 - 3657
DOI: 10.1016/j.jmmm.2009.07.015
Atomic positions from: ICSD #164899

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 85 K
Experiment Temperature: 20 K

Lattice parameters of the magnetic unit cell:
4.52540 4.52540 7.44280 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1' (#2.6) (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: -1' (2.3.5)
    [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	0.33333	0.66667	0.62210	2	m_x,m_y,m_z	-3.06	0.0	1.43	3.38

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.62210	m_x,m_y,m_z	-3.06000	0.00000	1.43000
2	0.66667	0.33333	0.37790	-m_x,-m_y,-m_z	3.06000	0.00000	-1.43000

[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	presence
mGM3-	2	2	special	primary	2
mGM1-	1	1		primary?	1	yes

Comments:

NPD
Direction of the moment on the basal plane is undetermined; a special direction has been chosen arbitrarily

Comments (symmetry):

1k magnetic structure
2-dim irrep as primary. Although this irrep alone along a general direction results in the observed MSG, the arbitrarily chosen special direction of the moments on the basal plane, along a, keeps a higher monoclinic symmetry (MSG: C2'/m). The reduction to triclinic P-1' is due to the non-zero z-component of the Mn moments, which corresponds the 1-dim irrep mGM1-. This second irrep can then be taken as an additional primary irrep, if the special direction chosen on the xy plane is indeed realized, or as an induced secondary irrep for a more general direction on the xy plane.

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

CaMn2Sb2 (#0.523)

CaMn₂Sb₂ (#0.523)