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,x,z+1/2,+1	{ 6⁺₀₀₁ \| 0 0 1/2 }
3	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
5	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
6	y,-x+y,z+1/2,+1	{ 6^-₀₀₁ \| 0 0 1/2 }
7	-x,-y,-z,+1	{ -1 \| 0 }
8	-x+y,-x,-z+1/2,+1	{ -6⁺₀₀₁ \| 0 0 1/2 }
9	y,-x+y,-z,+1	{ -3⁺₀₀₁ \| 0 }
10	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
11	x-y,x,-z,+1	{ -3^-₀₀₁ \| 0 }
12	-y,x-y,-z+1/2,+1	{ -6^-₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,x,z,+1	6⁺₀₀₁
3	-y,x-y,z,+1	3⁺₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x+y,-x,z,+1	3^-₀₀₁
6	y,-x+y,z,+1	6^-₀₀₁
7	-x,-y,-z,+1	-1
8	-x+y,-x,-z,+1	-6⁺₀₀₁
9	y,-x+y,-z,+1	-3⁺₀₀₁
10	x,y,-z,+1	m₀₀₁
11	x-y,x,-z,+1	-3^-₀₀₁
12	-y,x-y,-z,+1	-6^-₀₀₁

Label	Atom type	x	y	z	Multiplicity
F1	F	0.496(3)	0.029(2)	0.25000	6
F2	F	0.2111(2)	-0.2111	0.00000	12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	4.07000	0.00000
2	0.50000	0.50000	0.50000	m_x-m_y,m_x,m_z	4.07000	4.07000
3	0.00000	0.50000	0.00000	-m_y,m_x-m_y,m_z	0.00000	4.07000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-4.07000	0.00000
5	0.50000	0.50000	0.00000	-m_x+m_y,-m_x,m_z	-4.07000	-4.07000
6	0.00000	0.50000	0.50000	m_y,-m_x+m_y,m_z	0.00000	-4.07000

Atom	x	y	z
1	0.49600	0.02900	0.25000
2	0.46700	0.49600	0.75000
3	0.97100	0.46700	0.25000
4	0.50400	0.97100	0.75000
5	0.53300	0.50400	0.25000
6	0.02900	0.53300	0.75000

Atom	x	y	z
1	0.21110	0.78890	0.00000
2	0.42220	0.21110	0.50000
3	0.21110	0.42220	0.00000
4	0.78890	0.21110	0.50000
5	0.57780	0.78890	0.00000
6	0.78890	0.57780	0.50000
7	0.78890	0.21110	0.00000
8	0.57780	0.78890	0.50000
9	0.78890	0.57780	0.00000
10	0.21110	0.78890	0.50000
11	0.42220	0.21110	0.00000
12	0.21110	0.42220	0.50000

Reference: M. Leblanc, R. De Pape, G. Ferey, J. Pannetier, Solid State Communications (1986) 58 171 - 176
DOI: 10.1016/0038-1098(86)90836-7
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6/mmm (#191)
Propagation vector: k1 (0, 0, 1/2)

Transition Temperature: 97 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
7.402(1) 7.402 7.5690(3) 90.00 90.00 120.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P6₃/m (#176.143) (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: 6/m.1 (23.1.82)
    [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\|
Fe1	Fe	0.50000	0.00000	0.00000	6	m_x,m_y,m_z	4.07(8)	0.0	0.0	4.07

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	4.07000	0.00000
2	0.50000	0.50000	0.50000	m_x-m_y,m_x,m_z	4.07000	4.07000
3	0.00000	0.50000	0.00000	-m_y,m_x-m_y,m_z	0.00000	4.07000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-4.07000	0.00000
5	0.50000	0.50000	0.00000	-m_x+m_y,-m_x,m_z	-4.07000	-4.07000
6	0.00000	0.50000	0.50000	m_y,-m_x+m_y,m_z	0.00000	-4.07000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes	is present?
mA3+	1	1	primary	1	.
A3+	1	1	primary	2	.
A4+	1	1	primary	1	.
GM1+	1	1	secondary	3	yes
mA4+	1	1	secondary	1	no
mGM2+	1	1	secondary	1	no
GM2+	1	1	secondary	1	no

Comments:

Comments (symmetry):

1k magnetic structure
The reported position structure includes a very small structural distortion with respect to the parent structure which reduces its space group from P6/mmm to P6_3/m, with duplication of the unit cell along c.
This structural distortion cannot be induced by the reported magnetic ordering, as it breaks further the system symmetry.
The structural distortion included in the model implies the presence of two addi tionalnon-magnetic primary order parameters with wave vector (0,0,1/2).
If the model is correct, some structural phase transition(s), independent of the magnetic ordering, must take place between the reported P6/mmm paramagnetic structure and this phase.
The reported magnetic ordering reduces the symmetry only to the much higher MSG P_c6_3/mmc (194.272), which implies for the atomic positions the space group P6/mmmm(a,b,2c;0,0,0), with the three independent sites being at special positions with the same constraints as in the parent structure. The model however breaks these constrains for the F1 position, and this reduces further the MSG in the way indicated above.

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

FeF3 (#1.0.33)

FeF₃ (#1.0.33)