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	-y+1/3,x-y+2/3,z+2/3,+1	{ 3⁺₀₀₁ \| 1/3 2/3 2/3 }
3	-x+y+2/3,-x+1/3,z+1/3,+1	{ 3^-₀₀₁ \| 2/3 1/3 1/3 }
4	x-y,-y,-z+1/2,+1	{ 2₁₀₀ \| 0 0 1/2 }
5	y+1/3,x+2/3,-z+1/6,+1	{ 2₁₁₀ \| 1/3 2/3 1/6 }
6	-x+2/3,-x+y+1/3,-z+5/6,+1	{ 2₀₁₀ \| 2/3 1/3 5/6 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	x-y,-y,-z,+1	2₁₀₀
5	y,x,-z,+1	2₁₁₀
6	-x,-x+y,-z,+1	2₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	1.	6	m_x,m_y,m_z	1.46(7)	3.67(2)	1.32(2)	3.46

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1_1	La	0.00000	0.00000	0.25000	0.333	3
La1_2	La	0.00000	0.00000	0.75000	0.333	3
Sr1_1	Sr	0.00000	0.00000	0.25000	0.667	3
Sr1_2	Sr	0.00000	0.00000	0.75000	0.667	3
O1_1	O	0.51812	0.00000	0.25000	1.	3
O1_2	O	0.00000	0.51812	0.25000	1.	6
O1_3	O	0.48188	0.00000	0.75000	1.	3
O1_4	O	0.00000	0.48188	0.75000	1.	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.46000	3.67000	1.32000
2	0.33333	0.66667	0.66667	-m_y,m_x-m_y,m_z	-3.67000	-2.21000	1.32000
3	0.66667	0.33333	0.33333	-m_x+m_y,-m_x,m_z	2.21000	-1.46000	1.32000
4	0.00000	0.00000	0.50000	m_x-m_y,-m_y,-m_z	-2.21000	-3.67000	-1.32000
5	0.33333	0.66667	0.16667	m_y,m_x,-m_z	3.67000	1.46000	-1.32000
6	0.66667	0.33333	0.83333	-m_x,-m_x+m_y,-m_z	-1.46000	2.21000	-1.32000

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.33333	0.66667	0.91667
3	0.66667	0.33333	0.58333

Atom	x	y	z
1	0.00000	0.00000	0.75000
2	0.33333	0.66667	0.41667
3	0.66667	0.33333	0.08333

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.33333	0.66667	0.91667
3	0.66667	0.33333	0.58333

Atom	x	y	z
1	0.00000	0.00000	0.75000
2	0.33333	0.66667	0.41667
3	0.66667	0.33333	0.08333

Atom	x	y	z
1	0.51812	0.00000	0.25000
2	0.33333	0.18479	0.91667
3	0.14855	0.81521	0.58333

Atom	x	y	z
1	0.00000	0.51812	0.25000
2	0.81521	0.14855	0.91667
3	0.18479	0.33333	0.58333
4	0.48188	0.48188	0.25000
5	0.85145	0.66667	0.91667
6	0.66667	0.85145	0.58333

Atom	x	y	z
1	0.48188	0.00000	0.75000
2	0.33333	0.14855	0.41667
3	0.18479	0.85145	0.08333

Atom	x	y	z
1	0.00000	0.48188	0.75000
2	0.85145	0.18479	0.41667
3	0.14855	0.33333	0.08333
4	0.51812	0.51812	0.75000
5	0.81521	0.66667	0.41667
6	0.66667	0.81521	0.08333

Reference: F. Li, V. Pomjakushin, T. Mazet, R. Sibille, B. Malaman, R. Yadav, L. Keller, M. Medarde, K. Conder and E. Pomjakushina, Physical Review B (2018) 97 174417.
DOI: 10.1103/physrevb.97.174417
Atomic positions from: same reference

Parent space group (paramagnetic phase): R-3c (#167)
Propagation vector: k1 (0, 0, 1)

Transition Temperature: 200 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.48220 5.48220 13.40520 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P3₂21 (#154.41) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/3,0,1/12)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 32.1 (18.1.65)
    [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	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	1.46(7)	3.67(2)	1.32(2)	3.46

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.46000	3.67000	1.32000
2	0.33333	0.66667	0.66667	-m_y,m_x-m_y,m_z	-3.67000	-2.21000	1.32000
3	0.66667	0.33333	0.33333	-m_x+m_y,-m_x,m_z	2.21000	-1.46000	1.32000
4	0.00000	0.00000	0.50000	m_x-m_y,-m_y,-m_z	-2.21000	-3.67000	-1.32000
5	0.33333	0.66667	0.16667	m_y,m_x,-m_z	3.67000	1.46000	-1.32000
6	0.66667	0.33333	0.83333	-m_x,-m_x+m_y,-m_z	-1.46000	2.21000	-1.32000

[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	presence
mLD3	4	2	special	primary	2
mGM1+	1	1		secondary	1	yes

Comments:

NPD
A collinear model with MSG C2/c fits equally well the experimental data (see #1.0.16). Mossbauer experiments favor this second collinear model, but they are not conclusive.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
4-dim irrep active. 14 non-equivalent MSGs are possible for this irrep.
A secondary spin mode associated with the irrep mGM1+ and producing the spin canting out of the xy plane (mz component) is quite large.
In the original reference (Table II), the magnetic structure is described using a basis different than the one of the paramagnetic structure, for which the MSG is in standard setting. Here however, we use the same basis as the one of the parent structure. The transformation to a standard setting of the MSG only requires the indicated origin shift (a change of a,b,c unit cell basis vectors is not necessary).

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

La0.33Sr0.67FeO3 (#1.0.15)

La_0.33Sr_0.67FeO₃ (#1.0.15)