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,-x+y,-z,+1	{ 2₀₁₀ \| 0 }
3	x,x-y,-z+1/2,-1	{ 2'₂₁₀ \| 0 0 1/2 }
4	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-x+y,-z,+1	2₀₁₀
3	x,x-y,-z,-1	2'₂₁₀
4	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity
Nb1	Nb	0.00000	0.00000	0.00000	1.	2
Nb2	Nb	0.33333	0.66667	0.99940	1.	4
S1_1	S	0.67460	0.00330	0.12380	1.	4
S1_2	S	0.99670	0.67130	0.12380	1.	4
S1_3	S	0.32870	0.32540	0.12380	1.	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.25000	0,m_y,m_z	0.00000	4.00000	0.00000
2	0.66667	0.33334	0.75000	0,m_y,-m_z	0.00000	4.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.75000	0,m_y,m_z	0.00000	0.00000	0.00000
2	0.66667	0.33334	0.25000	0,m_y,-m_z	0.00000	0.00000	0.00000

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

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.33333	0.66667	0.99940
2	0.66667	0.33334	0.00060
3	0.33333	0.66666	0.50060
4	0.66667	0.33333	0.49940

Atom	x	y	z
1	0.67460	0.00330	0.12380
2	0.32540	0.32870	0.87620
3	0.67460	0.67130	0.37620
4	0.32540	0.99670	0.62380

Atom	x	y	z
1	0.99670	0.67130	0.12380
2	0.00330	0.67460	0.87620
3	0.99670	0.32540	0.37620
4	0.00330	0.32870	0.62380

Atom	x	y	z
1	0.32870	0.32540	0.12380
2	0.67130	0.99670	0.87620
3	0.32870	0.00330	0.37620
4	0.67130	0.67460	0.62380

Reference: B. Van Laar, H.M. Rietveld, D.J.W. Ijdo, JOURNAL OF SOLID STATE CHEMISTRY (1971) 3 154 - 160
DOI: 10.1016/0022-4596(71)90019-3
Atomic positions from: ICSD #76073

Parent space group (paramagnetic phase): P6₃22 (#182)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.77940 5.77940 12.59930 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C22'2₁' (#20.34) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b,2a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'2'2 (6.3.19)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Mn1	Mn	0.33333	0.66667	0.25000	0.94	2	0,m_y,m_z	4.0(1)	4.00
Mn2	Mn	0.33333	0.66667	0.75000	0.05	2	0,m_y,m_z	0.0	0.00
Mn3	Mn	0.00000	0.00000	0.25000	0.01	2	0,m_y,m_z	0.0	0.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.25000	0,m_y,m_z	0.00000	4.00000	0.00000
2	0.66667	0.33334	0.75000	0,m_y,-m_z	0.00000	4.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.75000	0,m_y,m_z	0.00000	0.00000	0.00000
2	0.66667	0.33334	0.25000	0,m_y,-m_z	0.00000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	0,m_y,m_z	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.75000	0,m_y,-m_z	0.00000	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
mGM6	2	2	special	primary	6

Comments:

NPD
Transition temperature is not specified
Direction of the Mn moments on the xy plane is undetermined. Here a direction of maximal symmetry is arbitrarily chosen
FM along b

Comments (symmetry):

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

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https://www.cryst.ehu.es

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

MnNb3S6 (#0.710)

MnNb₃S₆ (#0.710)