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+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.09765	0.25000	0.43122	4
O1	O	0.09217	0.25000	0.76814	4
O2	O	0.45365	0.25000	0.20895	4
O3	O	0.16563	0.03643	0.28897	8

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	1.37000	3.40000	2.51000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	1.37000	-3.40000	-2.51000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-1.37000	3.40000	-2.51000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.37000	-3.40000	2.51000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.28026	0.25000	0.98598	0,m_y,0	4.40000
2	0.78026	0.25000	0.51402	0,-m_y,0	-4.40000
3	0.71974	0.75000	0.01402	0,m_y,0	4.40000
4	0.21974	0.75000	0.48598	0,-m_y,0	-4.40000

Atom	x	y	z
1	0.09765	0.25000	0.43122
2	0.59765	0.25000	0.06878
3	0.90235	0.75000	0.56878
4	0.40235	0.75000	0.93122

Atom	x	y	z
1	0.09217	0.25000	0.76814
2	0.59217	0.25000	0.73186
3	0.90783	0.75000	0.23186
4	0.40783	0.75000	0.26814

Atom	x	y	z
1	0.45365	0.25000	0.20895
2	0.95365	0.25000	0.29105
3	0.54635	0.75000	0.79105
4	0.04635	0.75000	0.70895

Atom	x	y	z
1	0.16563	0.03643	0.28897
2	0.66563	0.46357	0.21103
3	0.83437	0.53643	0.71103
4	0.33437	0.96357	0.78897
5	0.83437	0.96357	0.71103
6	0.33437	0.53643	0.78897
7	0.16563	0.46357	0.28897
8	0.66563	0.03643	0.21103

Reference: W. Lottermoser, R. Muller and H. Fuess, Journal of Magnetism and Magnetic Materials (1986) 54-57 1005-1006.
DOI: 10.1016/0304-8853(86)90355-0
Atomic positions from: ICSD #26375

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 65.3 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
10.47880 6.08730 4.81950 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (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: mmm.1 (8.1.24)
    [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	4	m_x,m_y,m_z	1.37	3.4	2.51	4.44
Fe2	Fe	0.28026	0.25000	0.98598	4	0,m_y,0	0.0	4.4	0.0	4.40

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	1.37000	3.40000	2.51000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	1.37000	-3.40000	-2.51000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-1.37000	3.40000	-2.51000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.37000	-3.40000	2.51000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.28026	0.25000	0.98598	0,m_y,0	4.40000
2	0.78026	0.25000	0.51402	0,-m_y,0	-4.40000
3	0.71974	0.75000	0.01402	0,m_y,0	4.40000
4	0.21974	0.75000	0.48598	0,-m_y,0	-4.40000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	4

Comments:

NSD
Moment moduli: 4.41(5) for Fe1 and 4.4(5) for Fe22
Magnetic structures, similar but with different moments, are reported in the same reference for T=23K, 35K and 50K
Similar to Co2SiO4 (see #0.218 and #0.219)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep active
A model of lower symmetry with more than one irrep active was proposed in (Santoro et al., J. Phys. Chem. Solids 27, 655 (1964)). This alternative model according to this later reference can be discarded.

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

Fe2SiO4 (#0.221)

Fe₂SiO₄ (#0.221)