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,y,z,+1	{ m₁₀₀ \| 0 }
3	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x+y,y,z,+1	m₁₀₀
3	x-y,-y,-z,-1	2'₁₀₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.00000	0.00000	0.00000	1
Sb1	Sb	0.33330	0.66670	0.24830	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33330	0.66670	0.61540	m_x,0,0	2.80000	0.00000	0.00000
2	0.66660	0.33330	0.38460	-m_x,0,0	-2.80000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.33330	0.66670	0.24830
2	0.66660	0.33330	0.75170

Reference: II W. Ratcliff, A.L. Sharma, A. Gomes, J. Gonzalez, Q. Huang and J. Singleton, Journal of Magnetism and Magnetic Materials (2009) 321 2612-2616.
DOI: 10.1016/j.jmmm.2009.03.054
Atomic positions from: ICSD #163778

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

Transition Temperature: 83 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
4.52850 4.52850 7.44530 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/m (#12.60) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+2b,-a,c;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\|
Mn1	Mn	0.33330	0.66670	0.61540	2	m_x,0,0	2.8	0.0	0.0	2.80

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33330	0.66670	0.61540	m_x,0,0	2.80000	0.00000	0.00000
2	0.66660	0.33330	0.38460	-m_x,0,0	-2.80000	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
mGM3-	2	2	special	primary	1

Comments:

NPD
direction of moments on the ab plane was not resolved. Direction along a has been taken to have a symmetry not allowing a weak FM component along c

Comments (symmetry):

1k magnetic structure
2-dim irrep active. magnetic symmetry corresponds to one of its epikernels
Direction of the moments has been assumed alone a (equivalently along b, or along (1,1,0)) to produce a magnetic symmetry not allowing weak FM along c. For any other direction, weak FM is to be expected.
Symmetry-allowed linear magnetoelectric effect if insulator or semiconductor.

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

CaMn2Sb2 (#0.92)

CaMn₂Sb₂ (#0.92)