MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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,-y,-z,+1	{ -1 \| 0 }
4	x,x-y,z,+1	{ m₀₁₀ \| 0 }
5	x,x-y,-z+1/2,-1	{ 2'₂₁₀ \| 0 0 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	-x,-x+y,z+1/2,-1	{ m'₂₁₀ \| 0 0 1/2 }
8	x,y,-z+1/2,-1	{ m'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,-y,-z,+1	-1
4	x,x-y,z,+1	m₀₁₀
5	x,x-y,-z,-1	2'₂₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-x+y,z,-1	m'₂₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ta1	Ta	0.00000	0.00000	0.25000	2
Ta2_1	Ta	0.49210	0.98420	0.25000	4
Ta2_2	Ta	0.01580	0.50790	0.25000	2
S1	S	0.33333	0.66667	0.12210	4
S2_1	S	0.83190	0.66380	0.37530	8
S2_2	S	0.33620	0.16810	0.37530	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	4.20000	0.00000
2	0.00000	0.00000	0.50000	0,m_y,0	0.00000	4.20000	0.00000

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

Atom	x	y	z
1	0.49210	0.98420	0.25000
2	0.50790	0.49210	0.75000
3	0.50790	0.01580	0.75000
4	0.49210	0.50790	0.25000

Atom	x	y	z
1	0.01580	0.50790	0.25000
2	0.98420	0.49210	0.75000

Atom	x	y	z
1	0.33333	0.66667	0.12210
2	0.66667	0.33334	0.87790
3	0.33333	0.66666	0.37790
4	0.66667	0.33333	0.62210

Atom	x	y	z
1	0.83190	0.66380	0.37530
2	0.16810	0.83190	0.62470
3	0.16810	0.33620	0.62470
4	0.83190	0.16810	0.37530
5	0.83190	0.16810	0.12470
6	0.16810	0.33620	0.87530
7	0.16810	0.83190	0.87530
8	0.83190	0.66380	0.12470

Atom	x	y	z
1	0.33620	0.16810	0.37530
2	0.66380	0.83190	0.62470
3	0.33620	0.16810	0.12470
4	0.66380	0.83190	0.87530

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 #42660

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
6.64000 6.64000 12.51000 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmc'm' (#63.463) (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: m'm'm (8.4.27)
    [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	0.00000	0.00000	0.00000	2	0,m_y,0	0.0	4.2(1)	0.0	4.20

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	4.20000	0.00000
2	0.00000	0.00000	0.50000	0,m_y,0	0.00000	4.20000	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	1

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

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

MnTa4S8 (#0.711)

MnTa₄S₈ (#0.711)