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,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
4	-x+y,y,-z+1/2,-1	{ 2'₁₂₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	x-y,-y,-z,-1	2'₁₀₀
4	-x+y,y,-z,-1	2'₁₂₀

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	0.00000	0.00000	0.00000	2
Nb2	Nb	0.33333	0.66667	0.99600	4
S1_1	S	0.66330	0.00110	0.12980	4
S1_2	S	0.99890	0.66220	0.12980	4
S1_3	S	0.33780	0.33670	0.12980	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.25000	m_x,0,m_z	1.50000	0.00000	0.00000
2	0.66667	0.33333	0.75000	-m_x,0,m_z	-1.50000	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	0.99600
2	0.66667	0.33333	0.49600
3	0.66666	0.33333	0.00400
4	0.33334	0.66667	0.50400

Atom	x	y	z
1	0.66330	0.00110	0.12980
2	0.33670	0.99890	0.62980
3	0.66220	0.99890	0.87020
4	0.33780	0.00110	0.37020

Atom	x	y	z
1	0.99890	0.66220	0.12980
2	0.00110	0.33780	0.62980
3	0.33670	0.33780	0.87020
4	0.66330	0.66220	0.37020

Atom	x	y	z
1	0.33780	0.33670	0.12980
2	0.66220	0.66330	0.62980
3	0.00110	0.66330	0.87020
4	0.99890	0.33670	0.37020

Reference: K. Lu, D. Sapkota, L. DeBeer-Schmitt, Y. Wu, H. B. Cao, N. Mannella, D. Mandrus, A. A. Aczel, G. J. MacDougall, PHYSICAL REVIEW MATERIALS (2020) 4 054416
DOI: 10.1103/PhysRevMaterials.4.054416
Atomic positions from: ICSD #42650

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

Transition Temperature: 50 K
Experiment Temperature: 4.5 K

Lattice parameters of the magnetic unit cell:
5.73870 5.73870 12.11260 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'2'2₁ (#20.33) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,a+2b,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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
V1	V	0.33333	0.66667	0.25000	2	m_x,0,m_z	1.50(9)	0.0	0.0	1.50

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.25000	m_x,0,m_z	1.50000	0.00000	0.00000
2	0.66667	0.33333	0.75000	-m_x,0,m_z	-1.50000	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	special	primary	1

Comments:

NSD
Position structure is not specified. Here one from another study at 293K is used
Direction of the V moments on the xy plane is undetermined. Here a direction of maximal symmetry, which allows the observed weak FM is chosen.
FM along c
See #2.72 for a very different model of this phase

Comments (symmetry):

1k magnetic structure
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

VNb3S6 (#0.712)

VNb₃S₆ (#0.712)